ChemFOnt: Showing chemical card for alpha-N-Acetyl-beta-endorphin (CFc000234568)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:05:33 UTC

Chemfont ID

CFc000234568

Molecule Identification

Common Name

alpha-N-Acetyl-beta-endorphin

Definition

alpha-N-Acetyl-beta-endorphin is also known as α-N-acetyl-β-endorphin. Based on a literature review very few articles have been published on alpha-N-Acetyl-beta-endorphin.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
a-N-Acetyl-b-endorphin	Generator
Α-N-acetyl-β-endorphin	Generator

Chemical Formula

C₁₅₇H₂₅₂N₄₂O₄₅S

Average Molecular Weight

3480.05

Monoisotopic Molecular Weight

3477.844245356

IUPAC Name

2-[2-(6-amino-2-{6-amino-2-[2-(2-{2-[6-amino-2-(2-{2-[2-(2-{6-amino-2-[2-(2-{2-[2-(2-{[1-(2-{2-[2-(6-amino-2-{4-carboxy-2-[2-(2-{2-[2-(2-{2-[2-acetamido-3-(4-hydroxyphenyl)propanamido]acetamido}acetamido)-3-phenylpropanamido]-4-(methylsulfanyl)butanamido}-3-hydroxybutanamido)-3-hydroxypropanamido]butanamido}hexanamido)-3-hydroxypropanamido]-4-carbamoylbutanamido}-3-hydroxybutanoyl)pyrrolidin-2-yl]formamido}-4-methylpentanamido)-3-methylbutanamido]-3-hydroxybutanamido}-4-methylpentanamido)-3-phenylpropanamido]hexanamido}-3-carbamoylpropanamido)propanamido]-3-methylpentanamido}-3-methylpentanamido)hexanamido]-3-carbamoylpropanamido}propanamido)-3-(1H-imidazol-5-yl)propanamido]hexanamido}hexanamido)acetamido]-4-carbamoylbutanoic acid

Traditional Name

2-[2-(6-amino-2-{6-amino-2-[2-(2-{2-[6-amino-2-(2-{2-[2-(2-{6-amino-2-[2-(2-{2-[2-(2-{[1-(2-{2-[2-(6-amino-2-{4-carboxy-2-[2-(2-{2-[2-(2-{2-[2-acetamido-3-(4-hydroxyphenyl)propanamido]acetamido}acetamido)-3-phenylpropanamido]-4-(methylsulfanyl)butanamido}-3-hydroxybutanamido)-3-hydroxypropanamido]butanamido}hexanamido)-3-hydroxypropanamido]-4-carbamoylbutanamido}-3-hydroxybutanoyl)pyrrolidin-2-yl]formamido}-4-methylpentanamido)-3-methylbutanamido]-3-hydroxybutanamido}-4-methylpentanamido)-3-phenylpropanamido]hexanamido}-3-carbamoylpropanamido)propanamido]-3-methylpentanamido}-3-methylpentanamido)hexanamido]-3-carbamoylpropanamido}propanamido)-3-(3H-imidazol-4-yl)propanamido]hexanamido}hexanamido)acetamido]-4-carbamoylbutanoic acid

CAS Registry Number

Not Available

SMILES

CCC(C)C(NC(=O)C(C)NC(=O)C(CC(N)=O)NC(=O)C(CCCCN)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(C)C)NC(=O)C(NC(=O)C(NC(=O)C(CC(C)C)NC(=O)C1CCCN1C(=O)C(NC(=O)C(CCC(N)=O)NC(=O)C(CO)NC(=O)C(CCCCN)NC(=O)C(CCC(O)=O)NC(=O)C(CO)NC(=O)C(NC(=O)C(CCSC)NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)C(CC1=CC=C(O)C=C1)NC(C)=O)C(C)O)C(C)O)C(C)C)C(C)O)C(=O)NC(C(C)CC)C(=O)NC(CCCCN)C(=O)NC(CC(N)=O)C(=O)NC(C)C(=O)NC(CC1=CN=CN1)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NCC(=O)NC(CCC(N)=O)C(O)=O

InChI Identifier

InChI=1S/C157H252N42O45S/c1-18-83(9)125(152(238)184-100(45-30-35-62-162)136(222)188-111(71-118(165)209)141(227)172-85(11)130(216)185-110(70-94-73-167-79-171-94)146(232)180-97(42-27-32-59-159)134(220)177-96(41-26-31-58-158)132(218)170-76-122(213)175-104(157(243)244)52-55-117(164)208)195-153(239)126(84(10)19-2)194-131(217)86(12)173-142(228)112(72-119(166)210)187-135(221)98(43-28-33-60-160)179-145(231)109(68-92-39-24-21-25-40-92)186-143(229)105(65-80(3)4)190-154(240)128(88(14)203)197-151(237)124(82(7)8)193-147(233)106(66-81(5)6)189-150(236)115-46-36-63-199(115)156(242)129(89(15)204)198-139(225)101(51-54-116(163)207)181-148(234)113(77-200)191-137(223)99(44-29-34-61-161)178-138(224)102(53-56-123(214)215)182-149(235)114(78-201)192-155(241)127(87(13)202)196-140(226)103(57-64-245-17)183-144(230)108(67-91-37-22-20-23-38-91)176-121(212)75-168-120(211)74-169-133(219)107(174-90(16)205)69-93-47-49-95(206)50-48-93/h20-25,37-40,47-50,73,79-89,96-115,124-129,200-204,206H,18-19,26-36,41-46,51-72,74-78,158-162H2,1-17H3,(H2,163,207)(H2,164,208)(H2,165,209)(H2,166,210)(H,167,171)(H,168,211)(H,169,219)(H,170,218)(H,172,227)(H,173,228)(H,174,205)(H,175,213)(H,176,212)(H,177,220)(H,178,224)(H,179,231)(H,180,232)(H,181,234)(H,182,235)(H,183,230)(H,184,238)(H,185,216)(H,186,229)(H,187,221)(H,188,222)(H,189,236)(H,190,240)(H,191,223)(H,192,241)(H,193,233)(H,194,217)(H,195,239)(H,196,226)(H,197,237)(H,198,225)(H,214,215)(H,243,244)

InChI Key

IQDIDXQRLTUVIY-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
Water Solubility	0.062 g/L	ALOGPS
logP	-1.4	ALOGPS
logP	-23	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	3.05	ChemAxon
pKa (Strongest Basic)	10.9	ChemAxon
Physiological Charge	4	ChemAxon
Hydrogen Acceptor Count	51	ChemAxon
Hydrogen Donor Count	48	ChemAxon
Polar Surface Area	1420.43 Å²	ChemAxon
Rotatable Bond Count	119	ChemAxon
Refractivity	876.36 m³·mol⁻¹	ChemAxon
Polarizability	357.91 Å³	ChemAxon
Number of Rings	5	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

HMDB0255043

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 alpha-N-Acetyl-beta-endorphin (CFc000234568)

MOL for CFc000234568 (alpha-N-Acetyl-beta-endorphin)

3D MOL for CFc000234568 (alpha-N-Acetyl-beta-endorphin)

3D SDF for CFc000234568 (alpha-N-Acetyl-beta-endorphin)

3D-SDF for CFc000234568 (alpha-N-Acetyl-beta-endorphin)

PDB for CFc000234568 (alpha-N-Acetyl-beta-endorphin)

3D PDB for CFc000234568 (alpha-N-Acetyl-beta-endorphin)

SMILES for CFc000234568 (alpha-N-Acetyl-beta-endorphin)

INCHI for CFc000234568 (alpha-N-Acetyl-beta-endorphin)

Structure for CFc000234568 (alpha-N-Acetyl-beta-endorphin)

3D Structure for CFc000234568 (alpha-N-Acetyl-beta-endorphin)