CAS 79642-99-2|Glut-Ala-Ala-Phe-MNA|Glut-Ala-Ala-Phe-4-Methoxy-2-Naphthylamine|4-{[(1S)-1-{[(1S)-1-{[(1S)-1-[(4-methoxynaphthalen-2-yl)carbamoyl]-2-phenylethyl]carbamoyl}ethyl]carbamoyl}ethyl]carbam...

General Information

Structure

Molecular Formula

C₃₁H₃₆N₄O₇

Molecular Mass

576.64014

Exact Mass

576.25839951

Charge

InChI

InChI=1S/C31H36N4O7/c1-19(32-27(36)14-9-15-28(37)38)29(39)33-20(2)30(40)35-25(16-21-10-5-4-6-11-21)31(41)34-23-17-22-12-7-8-13-24(22)26(18-23)42-3/h4-8,10-13,17-20,25H,9,14-16H2,1-3H3,(H,32,36)(H,33,39)(H,34,41)(H,35,40)(H,37,38)/t19-,20-,25-/m0/s1

InChIKey

QFJWKXYGBSQMDX-RLSLOFABSA-N

Canonic Smiles

COc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCCC(=O)O)C)C)cc2c1cccc2

Isomeric Smiles

COc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CCCC(=O)O)cc2c1cccc2

Calculated Properties

JChem

Acid pKa

4.179396

H Acceptors

H Donor

LogD (pH = 5.5)

1.020756

LogD (pH = 7.4)

-0.68842083

Log P

2.3589625

Molar Refractivity

155.8399

Polarizability

61.07608

Polar Surface Area

162.93

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

Synonyms

Glut-Ala-Ala-Phe-MNAGlut-Ala-Ala-Phe-4-Methoxy-2-NaphthylamineGlut-AAF-MNAN-(4-Carboxy-1-oxobutyl)-L-alanyl-L-alanyl-N-(4-methoxy-2-naphthalenyl)-L-phenylalaninamideGlutaryl-Ala-Ala-Phe-4-methoxy-β-naphthylamide

IUPAC Traditional name

4-{[(1S)-1-{[(1S)-1-{[(1S)-1-[(4-methoxynaphthalen-2-yl)carbamoyl]-2-phenylethyl]carbamoyl}ethyl]carbamoyl}ethyl]carbamoyl}butanoic acid

IUPAC name

4-{[(1S)-1-{[(1S)-1-{[(1S)-1-[(4-methoxynaphthalen-2-yl)carbamoyl]-2-phenylethyl]carbamoyl}ethyl]carbamoyl}ethyl]carbamoyl}butanoic acid

Names and Identifiers

Registration numbers

CAS Number

79642-99-2

PubChem SID

162087213

PubChem CID

25108721