CAS 100930-06-1|(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidin-2-yl]formamido}propanamido]-N-(4-methoxynaphthalen-2-yl)-4-(methylsulfanyl)butanamide|(2S)-2-[(2S)-2-{[(2S)-1-[(2S)...

General Information

Structure

Molecular Formula

C₃₃H₄₁N₅O₅S

Molecular Mass

619.77414

Exact Mass

619.28284044

Charge

InChI

InChI=1S/C33H41N5O5S/c1-21(35-32(41)28-14-9-16-38(28)33(42)26(34)18-22-10-5-4-6-11-22)30(39)37-27(15-17-44-3)31(40)36-24-19-23-12-7-8-13-25(23)29(20-24)43-2/h4-8,10-13,19-21,26-28H,9,14-18,34H2,1-3H3,(H,35,41)(H,36,40)(H,37,39)/t21-,26-,27-,28-/m0/s1

InChIKey

VMGQTSCJNUWNOJ-FYYOVZQQSA-N

Canonic Smiles

CSCC[C@@H](C(=O)Nc1cc(OC)c2c(c1)cccc2)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)N)C

Isomeric Smiles

C[C@@H](C(=O)N[C@@H](CCSC)C(=O)Nc1cc2ccccc2c(c1)OC)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)N

Calculated Properties

JChem

Acid pKa

12.068263

H Acceptors

H Donor

LogD (pH = 5.5)

0.51370263

LogD (pH = 7.4)

2.1815937

Log P

2.6582594

Molar Refractivity

172.977

Polarizability

68.088936

Polar Surface Area

142.86

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

IUPAC name

(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidin-2-yl]formamido}propanamido]-N-(4-methoxynaphthalen-2-yl)-4-(methylsulfanyl)butanamide

IUPAC Traditional name

(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidin-2-yl]formamido}propanamido]-N-(4-methoxynaphthalen-2-yl)-4-(methylsulfanyl)butanamide

Synonyms

Phe-Pro-Ala-Met 4-methoxy-β-naphthylamide

Names and Identifiers

Registration numbers

MDL Number

CAS Number

PubChem SID

PubChem CID