(4S)-4-{[(benzyloxy)carbonyl]amino}-5-[(2S)-2-{[(1S)-4-carbamimidamido-1-[(4-methyl-2-oxochromen-7-yl)carbamoyl]butyl]carbamoyl}pyrrolidin-1-yl]-5-oxopentanoic acid|(4S)-4-{[(benzyloxy)carbonyl]amin...

General Information

Structure

Molecular Formula

C₃₄H₄₁N₇O₉

Molecular Mass

691.73084

Exact Mass

691.29657593

Charge

InChI

InChI=1S/C34H41N7O9/c1-20-17-29(44)50-27-18-22(11-12-23(20)27)38-30(45)24(9-5-15-37-33(35)36)39-31(46)26-10-6-16-41(26)32(47)25(13-14-28(42)43)40-34(48)49-19-21-7-3-2-4-8-21/h2-4,7-8,11-12,17-18,24-26H,5-6,9-10,13-16,19H2,1H3,(H,38,45)(H,39,46)(H,40,48)(H,42,43)(H4,35,36,37)/t24-,25-,26-/m0/s1

InChIKey

XTQBJRYAQJJLGT-GSDHBNRESA-N

Canonic Smiles

O=C(N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)Nc1ccc2c(c1)oc(=O)cc2C)CCCNC(=N)N)CCC(=O)O)OCc1ccccc1

Isomeric Smiles

Cc1cc(=O)oc2c1ccc(NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)OCc1ccccc1)c2

Calculated Properties

JChem

Acid pKa

3.674855

H Acceptors

H Donor

LogD (pH = 5.5)

-0.5863273

LogD (pH = 7.4)

-0.5810693

Log P

-0.58108324

Molar Refractivity

190.7273

Polarizability

68.738754

Polar Surface Area

242.34

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

(4S)-4-{[(benzyloxy)carbonyl]amino}-5-[(2S)-2-{[(1S)-4-carbamimidamido-1-[(4-methyl-2-oxochromen-7-yl)carbamoyl]butyl]carbamoyl}pyrrolidin-1-yl]-5-oxopentanoic acid

IUPAC name

(4S)-4-{[(benzyloxy)carbonyl]amino}-5-[(2S)-2-{[(1S)-4-carbamimidamido-1-[(4-methyl-2-oxo-2H-chromen-7-yl)carbamoyl]butyl]carbamoyl}pyrrolidin-1-yl]-5-oxopentanoic acid

Synonyms

Z-Glu-Pro-Arg-AMCZ-Glu-Pro-Arg-7-Amino-4-MethylcoumarinZ-EPR-AMC

Names and Identifiers

Registration numbers

PubChem CID

25108606

PubChem SID

162105698

Registration numbers

Properties

Product Information

Certificate of Analysis