ChemFOnt: Showing chemical card for LHRH, acetyl-2-(2-naphthyl)-ala(1)-4-F-phe(2)-trp(3)-arg(6)- (CFc000239072)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:13:50 UTC

Chemfont ID

CFc000239072

Molecule Identification

Common Name

LHRH, acetyl-2-(2-naphthyl)-ala(1)-4-F-phe(2)-trp(3)-arg(6)-

Definition

N-[5-carbamimidamido-1-(2-{[(C-hydroxycarbonimidoyl)methyl]-C-hydroxycarbonimidoyl}pyrrolidin-1-yl)-1-oxopentan-2-yl]-2-[(5-carbamimidamido-2-{[2-({2-[(2-{[3-(4-fluorophenyl)-1-hydroxy-2-({1-hydroxy-2-[(1-hydroxyethylidene)amino]-3-(naphthalen-2-yl)propylidene}amino)propylidene]amino}-1-hydroxy-3-(1H-indol-3-yl)propylidene)amino]-1,3-dihydroxypropylidene}amino)-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-1-hydroxypentylidene)amino]-4-methylpentanimidic acid belongs to the class of organic compounds known as steroid esters. Steroid esters are compounds containing a steroid moiety which bears a carboxylic acid ester group. Based on a literature review very few articles have been published on N-[5-carbamimidamido-1-(2-{[(C-hydroxycarbonimidoyl)methyl]-C-hydroxycarbonimidoyl}pyrrolidin-1-yl)-1-oxopentan-2-yl]-2-[(5-carbamimidamido-2-{[2-({2-[(2-{[3-(4-fluorophenyl)-1-hydroxy-2-({1-hydroxy-2-[(1-hydroxyethylidene)amino]-3-(naphthalen-2-yl)propylidene}amino)propylidene]amino}-1-hydroxy-3-(1H-indol-3-yl)propylidene)amino]-1,3-dihydroxypropylidene}amino)-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-1-hydroxypentylidene)amino]-4-methylpentanimidic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value

Source

N-[5-Carbamimidamido-1-(2-{[(C-hydroxycarbonimidoyl)methyl]-C-hydroxycarbonimidoyl}pyrrolidin-1-yl)-1-oxopentan-2-yl]-2-[(5-carbamimidamido-2-{[2-({2-[(2-{[3-(4-fluorophenyl)-1-hydroxy-2-({1-hydroxy-2-[(1-hydroxyethylidene)amino]-3-(naphthalen-2-yl)propylidene}amino)propylidene]amino}-1-hydroxy-3-(1H-indol-3-yl)propylidene)amino]-1,3-dihydroxypropylidene}amino)-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-1-hydroxypentylidene)amino]-4-methylpentanimidate

Generator

Chemical Formula

C₇₂H₉₃FN₁₈O₁₃

Average Molecular Weight

1437.647

Monoisotopic Molecular Weight

1436.71535329

IUPAC Name

N-(5-carbamimidamido-1-{2-[(carbamoylmethyl)carbamoyl]pyrrolidin-1-yl}-1-oxopentan-2-yl)-2-(5-carbamimidamido-2-{2-[2-(2-{2-[2-acetamido-3-(naphthalen-2-yl)propanamido]-3-(4-fluorophenyl)propanamido}-3-(1H-indol-3-yl)propanamido)-3-hydroxypropanamido]-3-(4-hydroxyphenyl)propanamido}pentanamido)-4-methylpentanamide

Traditional Name

N-{5-carbamimidamido-1-[2-(carbamoylmethylcarbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl}-2-(5-carbamimidamido-2-{2-[2-(2-{2-[2-acetamido-3-(naphthalen-2-yl)propanamido]-3-(4-fluorophenyl)propanamido}-3-(1H-indol-3-yl)propanamido)-3-hydroxypropanamido]-3-(4-hydroxyphenyl)propanamido}pentanamido)-4-methylpentanamide

CAS Registry Number

Not Available

SMILES

CC(C)CC(NC(=O)C(CCCNC(N)=N)NC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C(CO)NC(=O)C(CC1=CNC2=CC=CC=C12)NC(=O)C(CC1=CC=C(F)C=C1)NC(=O)C(CC1=CC2=CC=CC=C2C=C1)NC(C)=O)C(=O)NC(CCCNC(N)=N)C(=O)N1CCCC1C(=O)NCC(N)=O

InChI Identifier

InChI=1S/C72H93FN18O13/c1-40(2)31-54(63(97)85-53(16-9-29-80-72(77)78)70(104)91-30-10-17-60(91)69(103)82-38-61(74)95)86-62(96)52(15-8-28-79-71(75)76)84-65(99)56(34-43-21-26-49(94)27-22-43)88-68(102)59(39-92)90-67(101)58(36-47-37-81-51-14-7-6-13-50(47)51)89-66(100)57(33-42-19-24-48(73)25-20-42)87-64(98)55(83-41(3)93)35-44-18-23-45-11-4-5-12-46(45)32-44/h4-7,11-14,18-27,32,37,40,52-60,81,92,94H,8-10,15-17,28-31,33-36,38-39H2,1-3H3,(H2,74,95)(H,82,103)(H,83,93)(H,84,99)(H,85,97)(H,86,96)(H,87,98)(H,88,102)(H,89,100)(H,90,101)(H4,75,76,79)(H4,77,78,80)

InChI Key

CQJZXVCPROCGRM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroid esters. Steroid esters are compounds containing a steroid moiety which bears a carboxylic acid ester group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid esters

Direct Parent

Steroid esters

Alternative Parents

Substituents

Steroid ester
Estrogen-skeleton
3-hydroxysteroid
Estrane-skeleton
Hydroxysteroid
Phenanthrene
Tetralin
Dihydropyridinecarboxylic acid derivative
1-hydroxy-2-unsubstituted benzenoid
Dihydropyridine
Phenol
Benzenoid
Hydropyridine
Enoate ester
Vinylogous amide
Alpha,beta-unsaturated carboxylic ester
Tertiary aliphatic amine
Tertiary amine
Carboxylic acid ester
Amino acid or derivatives
Monocarboxylic acid or derivatives
Allylamine
Azacycle
Enamine
Organoheterocyclic compound
Carboxylic acid derivative
Organic oxide
Organic oxygen compound
Amine
Organic nitrogen compound
Carbonyl group
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.009 g/L	ALOGPS
logP	1.43	ALOGPS
logP	-1.9	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	9.5	ChemAxon
pKa (Strongest Basic)	11.8	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	19	ChemAxon
Polar Surface Area	505.35 Å²	ChemAxon
Rotatable Bond Count	38	ChemAxon
Refractivity	400.91 m³·mol⁻¹	ChemAxon
Polarizability	149.73 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0259554

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for LHRH, acetyl-2-(2-naphthyl)-ala(1)-4-F-phe(2)-trp(3)-arg(6)- (CFc000239072)

MOL for CFc000239072 (LHRH, acetyl-2-(2-naphthyl)-ala(1)-4-F-phe(2)-trp(3)-arg(6)-)

3D MOL for CFc000239072 (LHRH, acetyl-2-(2-naphthyl)-ala(1)-4-F-phe(2)-trp(3)-arg(6)-)

3D SDF for CFc000239072 (LHRH, acetyl-2-(2-naphthyl)-ala(1)-4-F-phe(2)-trp(3)-arg(6)-)

3D-SDF for CFc000239072 (LHRH, acetyl-2-(2-naphthyl)-ala(1)-4-F-phe(2)-trp(3)-arg(6)-)

PDB for CFc000239072 (LHRH, acetyl-2-(2-naphthyl)-ala(1)-4-F-phe(2)-trp(3)-arg(6)-)

3D PDB for CFc000239072 (LHRH, acetyl-2-(2-naphthyl)-ala(1)-4-F-phe(2)-trp(3)-arg(6)-)

SMILES for CFc000239072 (LHRH, acetyl-2-(2-naphthyl)-ala(1)-4-F-phe(2)-trp(3)-arg(6)-)

INCHI for CFc000239072 (LHRH, acetyl-2-(2-naphthyl)-ala(1)-4-F-phe(2)-trp(3)-arg(6)-)

Structure for CFc000239072 (LHRH, acetyl-2-(2-naphthyl)-ala(1)-4-F-phe(2)-trp(3)-arg(6)-)

3D Structure for CFc000239072 (LHRH, acetyl-2-(2-naphthyl)-ala(1)-4-F-phe(2)-trp(3)-arg(6)-)