(4S)-4-{[(benzyloxy)carbonyl]amino}-4-{[(1S)-1-{[(2S,3S)-3-methyl-1-[(2S)-2-[(4-nitrophenyl)carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamoyl}ethyl]carbamoyl}butanoic acid|(4S)-4-{[(benzyloxy)ca...

General Information

Structure

Molecular Formula

C₃₃H₄₂N₆O₁₀

Molecular Mass

682.72078

Exact Mass

682.29624157

Charge

InChI

InChI=1S/C33H42N6O10/c1-4-20(2)28(32(45)38-18-8-11-26(38)31(44)35-23-12-14-24(15-13-23)39(47)48)37-29(42)21(3)34-30(43)25(16-17-27(40)41)36-33(46)49-19-22-9-6-5-7-10-22/h5-7,9-10,12-15,20-21,25-26,28H,4,8,11,16-19H2,1-3H3,(H,34,43)(H,35,44)(H,36,46)(H,37,42)(H,40,41)/t20-,21-,25-,26-,28-/m0/s1

InChIKey

MZTQUSBALOWNDS-ADERTHHOSA-N

Canonic Smiles

CC[C@@H]([C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc(cc1)[N+](=O)[O-])NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)CCC(=O)O)C)C

Isomeric Smiles

CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)Nc1ccc(cc1)[N+](=O)[O-]

Calculated Properties

JChem

Acid pKa

3.9356394

H Acceptors

H Donor

LogD (pH = 5.5)

1.028844

LogD (pH = 7.4)

-0.59462196

Log P

2.6002073

Molar Refractivity

175.7476

Polarizability

67.15925

Polar Surface Area

229.06

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

IUPAC Traditional name

(4S)-4-{[(benzyloxy)carbonyl]amino}-4-{[(1S)-1-{[(2S,3S)-3-methyl-1-[(2S)-2-[(4-nitrophenyl)carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamoyl}ethyl]carbamoyl}butanoic acid

IUPAC name

(4S)-4-{[(benzyloxy)carbonyl]amino}-4-{[(1S)-1-{[(2S,3S)-3-methyl-1-[(2S)-2-[(4-nitrophenyl)carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamoyl}ethyl]carbamoyl}butanoic acid

Synonyms

Z-Glu-Ala-Ile-Pro-paranitroanilideZ-EAIP-PNAZ-Glu-Ala-Ile-Pro-PNA

Names and Identifiers

Registration numbers

PubChem CID

25108776

PubChem SID

162105552

Registration numbers

Properties

Product Information

Certificate of Analysis