CAS 88467-45-2|3-{[(1S)-1-{[(2S)-1-[(2S)-2-{[(1S)-1-[(4-methyl-2-oxo-2H-chromen-7-yl)carbamoyl]-2-phenylethyl]carbamoyl}pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl}ethyl]carbamoyl}propanoic acid|N-S...

General Information

Structure

Molecular Formula

C₃₄H₃₉N₅O₉

Molecular Mass

661.70156

Exact Mass

661.27477785

Charge

InChI

InChI=1S/C34H39N5O9/c1-19-16-30(43)48-27-18-23(11-12-24(19)27)37-32(45)25(17-22-8-5-4-6-9-22)38-33(46)26-10-7-15-39(26)34(47)21(3)36-31(44)20(2)35-28(40)13-14-29(41)42/h4-6,8-9,11-12,16,18,20-21,25-26H,7,10,13-15,17H2,1-3H3,(H,35,40)(H,36,44)(H,37,45)(H,38,46)(H,41,42)/t20-,21-,25-,26-/m0/s1

InChIKey

FMVUZZZUYBXQGR-KCXKOMAXSA-N

Canonic Smiles

O=C(N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)Nc1ccc2c(c1)oc(=O)cc2C)Cc1ccccc1)C)C)CCC(=O)O

Isomeric Smiles

C[C@H](NC(=O)CCC(=O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)Nc1ccc2c(C)cc(=O)oc2c1)Cc1ccccc1

Calculated Properties

JChem

Acid pKa

4.0904903

H Acceptors

H Donor

LogD (pH = 5.5)

-0.49457863

LogD (pH = 7.4)

-2.176665

Log P

0.9282433

Molar Refractivity

173.0846

Polarizability

66.22882

Polar Surface Area

200.31

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

3-{[(1S)-1-{[(2S)-1-[(2S)-2-{[(1S)-1-[(4-methyl-2-oxo-2H-chromen-7-yl)carbamoyl]-2-phenylethyl]carbamoyl}pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl}ethyl]carbamoyl}propanoic acid

Synonyms

N-SUCCINYL-L-ALANYL-L-ALANYL-L-PROLYL-L-PHENYLALANINE-4-METHYLCOUMARYL-7-AMIDEMeOSuc-AAPF-AMCMeOSuc-Ala-Ala-Pro-Phe-7-Amino-4-MethylcoumarinMeOSuc-Ala-Ala-Pro-Phe-AMC

IUPAC Traditional name

3-{[(1S)-1-{[(2S)-1-[(2S)-2-{[(1S)-1-[(4-methyl-2-oxochromen-7-yl)carbamoyl]-2-phenylethyl]carbamoyl}pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl}ethyl]carbamoyl}propanoic acid

Names and Identifiers

Registration numbers

CAS Number

88467-45-2

PubChem CID

20833017

PubChem SID

162090865

Registration numbers

Properties

Product Information

Certificate of Analysis