CAS 127633-71-0|Asp-Ala-Phe-Val-β-Ala-Leu-Met-NH2|3-amino-3-({1-[(1-{[1-({2-[(1-{[1-carbamoyl-3-(methylsulfanyl)propyl]carbamoyl}-3-methylbutyl)carbamoyl]ethyl}carbamoyl)-2-methylpropyl]carbamoyl}-...

General Information

Structure

Molecular Formula

C₃₅H₅₆N₈O₉S

Molecular Mass

764.93234

Exact Mass

764.38909641

Charge

InChI

InChI=1S/C35H56N8O9S/c1-19(2)16-25(33(50)41-24(30(37)47)13-15-53-6)40-27(44)12-14-38-35(52)29(20(3)4)43-34(51)26(17-22-10-8-7-9-11-22)42-31(48)21(5)39-32(49)23(36)18-28(45)46/h7-11,19-21,23-26,29H,12-18,36H2,1-6H3,(H2,37,47)(H,38,52)(H,39,49)(H,40,44)(H,41,50)(H,42,48)(H,43,51)(H,45,46)

InChIKey

AEABSNNHNNJKEX-UHFFFAOYSA-N

Canonic Smiles

CSCCC(C(=O)N)NC(=O)C(NC(=O)CCNC(=O)C(C(C)C)NC(=O)C(Cc1ccccc1)NC(=O)C(NC(=O)C(CC(=O)O)N)C)CC(C)C

Isomeric Smiles

CC(C)CC(C(=O)NC(CCSC)C(=O)N)NC(=O)CCNC(=O)C(C(C)C)NC(=O)C(Cc1ccccc1)NC(=O)C(C)NC(=O)C(CC(=O)O)N

Calculated Properties

JChem

Acid pKa

3.485993

H Acceptors

H Donor

LogD (pH = 5.5)

-3.3928452

LogD (pH = 7.4)

-3.4456651

Log P

-3.392137

Molar Refractivity

196.7217

Polarizability

77.45676

Polar Surface Area

281.01

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

Synonyms

Asp-Ala-Phe-Val-β-Ala-Leu-Met-NH2[Ala5, β-Ala8]-α-Neurokinin Fragment 4-10

IUPAC Traditional name

3-amino-3-({1-[(1-{[1-({2-[(1-{[1-carbamoyl-3-(methylsulfanyl)propyl]carbamoyl}-3-methylbutyl)carbamoyl]ethyl}carbamoyl)-2-methylpropyl]carbamoyl}-2-phenylethyl)carbamoyl]ethyl}carbamoyl)propanoic acid

IUPAC name

Names and Identifiers

Registration numbers

PubChem SID

MDL Number

CAS Number

PubChem CID

Registration numbers