ChemFOnt: Showing chemical card for 32 Amino acid peptide (CFc000225685)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:49:17 UTC

Chemfont ID

CFc000225685

Molecule Identification

Common Name

32 Amino acid peptide

Definition

Based on a literature review a significant number of articles have been published on 32 Amino acid peptide.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₈₈H₂₉₃N₅₃O₄₄S

Average Molecular Weight

4031.8

Monoisotopic Molecular Weight

4029.203971101

IUPAC Name

4-({1-[(1-{[1-({1-[(1-{[1-({5-amino-1-[(1-{[1-({5-amino-1-[(5-amino-1-{[1-({5-amino-1-[(1-{[1-({1-[(1-{[1-({1-[(1-{[1-({5-amino-1-[(1-{[1-({4-carbamimidamido-1-[(carboxymethyl)carbamoyl]butyl}carbamoyl)-3-carbamoylpropyl]carbamoyl}-2-methylpropyl)carbamoyl]pentyl}carbamoyl)-2-methylpropyl]carbamoyl}-2-(1H-indol-3-yl)ethyl)carbamoyl]-2-phenylethyl}carbamoyl)-3-carbamoylpropyl]carbamoyl}-2-carbamoylethyl)carbamoyl]-4-carbamimidamidobutyl}carbamoyl)-4-carbamimidamidobutyl]carbamoyl}-3-(methylsulfanyl)propyl)carbamoyl]pentyl}carbamoyl)-2-(1H-indol-3-yl)ethyl]carbamoyl}pentyl)carbamoyl]pentyl}carbamoyl)-3-methylbutyl]carbamoyl}-3-methylbutyl)carbamoyl]pentyl}carbamoyl)-2-(1H-indol-3-yl)ethyl]carbamoyl}-3-methylbutyl)carbamoyl]-2-carboxyethyl}carbamoyl)-2-hydroxyethyl]carbamoyl}-2-phenylethyl)carbamoyl]-2-hydroxypropyl}carbamoyl)-4-{4-carbamoyl-2-[3-hydroxy-2-(4-methyl-2-{[1-(pyrrolidine-2-carbonyl)pyrrolidin-2-yl]formamido}pentanamido)propanamido]butanamido}butanoic acid

Traditional Name

4-{[1-({1-[(1-{[1-({1-[(1-{[5-amino-1-({1-[(1-{[5-amino-1-({5-amino-1-[(1-{[5-amino-1-({1-[(1-{[1-({1-[(1-{[1-({1-[(1-{[5-amino-1-({1-[(1-{[4-carbamimidamido-1-(carboxymethylcarbamoyl)butyl]carbamoyl}-3-carbamoylpropyl)carbamoyl]-2-methylpropyl}carbamoyl)pentyl]carbamoyl}-2-methylpropyl)carbamoyl]-2-(1H-indol-3-yl)ethyl}carbamoyl)-2-phenylethyl]carbamoyl}-3-carbamoylpropyl)carbamoyl]-2-carbamoylethyl}carbamoyl)-4-carbamimidamidobutyl]carbamoyl}-4-carbamimidamidobutyl)carbamoyl]-3-(methylsulfanyl)propyl}carbamoyl)pentyl]carbamoyl}-2-(1H-indol-3-yl)ethyl)carbamoyl]pentyl}carbamoyl)pentyl]carbamoyl}-3-methylbutyl)carbamoyl]-3-methylbutyl}carbamoyl)pentyl]carbamoyl}-2-(1H-indol-3-yl)ethyl)carbamoyl]-3-methylbutyl}carbamoyl)-2-carboxyethyl]carbamoyl}-2-hydroxyethyl)carbamoyl]-2-phenylethyl}carbamoyl)-2-hydroxypropyl]carbamoyl}-4-{4-carbamoyl-2-[3-hydroxy-2-(4-methyl-2-{[1-(pyrrolidine-2-carbonyl)pyrrolidin-2-yl]formamido}pentanamido)propanamido]butanamido}butanoic acid

CAS Registry Number

Not Available

SMILES

CSCCC(NC(=O)C(CCCCN)NC(=O)C(CC1=CNC2=CC=CC=C12)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CCCCN)NC(=O)C(CC1=CNC2=CC=CC=C12)NC(=O)C(CC(C)C)NC(=O)C(CC(O)=O)NC(=O)C(CO)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(NC(=O)C(CCC(O)=O)NC(=O)C(CCC(N)=O)NC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C1CCCN1C(=O)C1CCCN1)C(C)O)C(=O)NC(CCCNC(N)=N)C(=O)NC(CCCNC(N)=N)C(=O)NC(CC(N)=O)C(=O)NC(CCC(N)=O)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC1=CNC2=CC=CC=C12)C(=O)NC(C(C)C)C(=O)NC(CCCCN)C(=O)NC(C(C)C)C(=O)NC(CCC(N)=O)C(=O)NC(CCCNC(N)=N)C(=O)NCC(O)=O

InChI Identifier

InChI=1S/C188H293N53O44S/c1-99(2)82-131(226-169(269)132(83-100(3)4)225-159(259)121(55-30-35-74-192)218-175(275)138(89-109-94-209-115-50-25-22-47-112(109)115)230-170(270)133(84-101(5)6)227-177(277)141(92-150(251)252)233-180(280)143(98-243)237-173(273)136(87-107-44-19-16-20-45-107)235-184(284)154(105(13)244)240-167(267)128(65-69-149(249)250)219-162(262)125(62-66-145(194)245)221-179(279)142(97-242)236-171(271)134(85-102(7)8)234-181(281)144-61-41-80-241(144)185(285)130-60-40-76-204-130)168(268)216-118(52-27-32-71-189)156(256)213-120(54-29-34-73-191)160(260)229-137(88-108-93-208-114-49-24-21-46-111(108)114)174(274)217-119(53-28-33-72-190)157(257)222-129(70-81-286-14)165(265)215-123(58-38-78-206-187(200)201)158(258)214-124(59-39-79-207-188(202)203)161(261)232-140(91-148(197)248)176(276)220-126(63-67-146(195)246)164(264)228-135(86-106-42-17-15-18-43-106)172(272)231-139(90-110-95-210-116-51-26-23-48-113(110)116)178(278)239-153(104(11)12)182(282)223-122(56-31-36-75-193)166(266)238-152(103(9)10)183(283)224-127(64-68-147(196)247)163(263)212-117(57-37-77-205-186(198)199)155(255)211-96-151(253)254/h15-26,42-51,93-95,99-105,117-144,152-154,204,208-210,242-244H,27-41,52-92,96-98,189-193H2,1-14H3,(H2,194,245)(H2,195,246)(H2,196,247)(H2,197,248)(H,211,255)(H,212,263)(H,213,256)(H,214,258)(H,215,265)(H,216,268)(H,217,274)(H,218,275)(H,219,262)(H,220,276)(H,221,279)(H,222,257)(H,223,282)(H,224,283)(H,225,259)(H,226,269)(H,227,277)(H,228,264)(H,229,260)(H,230,270)(H,231,272)(H,232,261)(H,233,280)(H,234,281)(H,235,284)(H,236,271)(H,237,273)(H,238,266)(H,239,278)(H,240,267)(H,249,250)(H,251,252)(H,253,254)(H4,198,199,205)(H4,200,201,206)(H4,202,203,207)

InChI Key

MZCACYLMMMXSKC-UHFFFAOYSA-N

Chemical Taxonomy

Classification

Not classified

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
logP	-18	ChemAxon
pKa (Strongest Acidic)	3.06	ChemAxon
pKa (Strongest Basic)	12.4	ChemAxon
Physiological Charge	6	ChemAxon
Hydrogen Acceptor Count	59	ChemAxon
Hydrogen Donor Count	58	ChemAxon
Polar Surface Area	1613.46 Å²	ChemAxon
Rotatable Bond Count	136	ChemAxon
Refractivity	1072.02 m³·mol⁻¹	ChemAxon
Polarizability	428.65 Å³	ChemAxon
Number of Rings	10	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

HMDB0246149

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

54613445

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 32 Amino acid peptide (CFc000225685)

MOL for CFc000225685 (32 Amino acid peptide)

3D MOL for CFc000225685 (32 Amino acid peptide)

3D SDF for CFc000225685 (32 Amino acid peptide)

3D-SDF for CFc000225685 (32 Amino acid peptide)

PDB for CFc000225685 (32 Amino acid peptide)

3D PDB for CFc000225685 (32 Amino acid peptide)

SMILES for CFc000225685 (32 Amino acid peptide)

INCHI for CFc000225685 (32 Amino acid peptide)

Structure for CFc000225685 (32 Amino acid peptide)

3D Structure for CFc000225685 (32 Amino acid peptide)