CAS 97559-35-8|3-amino-3-({1-[(1-{[1-({[(1-{[1-carbamoyl-3-(methylsulfanyl)propyl]carbamoyl}-3-methylbutyl)carbamoyl]methyl}carbamoyl)-2-methylpropyl]carbamoyl}-2-phenylethyl)carbamoyl]-2-hydroxyeth...

General Information

Structure

Molecular Formula

C₃₄H₅₄N₈O₁₀S

Molecular Mass

766.90516

Exact Mass

766.36836097

Charge

InChI

InChI=1S/C34H54N8O10S/c1-18(2)13-23(31(49)39-22(29(36)47)11-12-53-5)38-26(44)16-37-34(52)28(19(3)4)42-32(50)24(14-20-9-7-6-8-10-20)40-33(51)25(17-43)41-30(48)21(35)15-27(45)46/h6-10,18-19,21-25,28,43H,11-17,35H2,1-5H3,(H2,36,47)(H,37,52)(H,38,44)(H,39,49)(H,40,51)(H,41,48)(H,42,50)(H,45,46)

InChIKey

YLVSTHFZZCHRCL-UHFFFAOYSA-N

Canonic Smiles

CSCCC(C(=O)N)NC(=O)C(NC(=O)CNC(=O)C(C(C)C)NC(=O)C(Cc1ccccc1)NC(=O)C(NC(=O)C(CC(=O)O)N)CO)CC(C)C

Isomeric Smiles

CC(C)CC(C(=O)NC(CCSC)C(=O)N)NC(=O)CNC(=O)C(C(C)C)NC(=O)C(Cc1ccccc1)NC(=O)C(CO)NC(=O)C(CC(=O)O)N

Calculated Properties

JChem

Acid pKa

3.37129

H Acceptors

H Donor

LogD (pH = 5.5)

-4.6766486

LogD (pH = 7.4)

-4.73028

Log P

-4.6764894

Molar Refractivity

193.566

Polarizability

76.29283

Polar Surface Area

301.24

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

IUPAC Traditional name

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

Synonyms

α-Neurokinin Fragment 4-10

IUPAC name

Names and Identifiers

Registration numbers

PubChem SID

24897722162227067

MDL Number

MFCD00133066

CAS Number

97559-35-8

PubChem CID