3-{[1-({1-[2-({1-[(4-nitrophenyl)carbamoyl]-2-phenylethyl}carbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl}carbamoyl)ethyl]carbamoyl}propanoic acid

• ChemBase ID: 105887
• Molecular Formular: C30H36N6O9
• Molecular Mass: 624.64164
• Monoisotopic Mass: 624.25437676
• SMILES: CC(NC(=O)CCC(=O)O)C(=O)NC(C)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)Nc1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: O=C(NC(C(=O)NC(C(=O)N1CCCC1C(=O)NC(C(=O)Nc1ccc(cc1)[N+](=O)[O-])Cc1ccccc1)C)C)CCC(=O)O
• InChI: InChI=1S/C30H36N6O9/c1-18(31-25(37)14-15-26(38)39)27(40)32-19(2)30(43)35-16-6-9-24(35)29(42)34-23(17-20-7-4-3-5-8-20)28(41)33-21-10-12-22(13-11-21)36(44)45/h3-5,7-8,10-13,18-19,23-24H,6,9,14-17H2,1-2H3,(H,31,37)(H,32,40)(H,33,41)(H,34,42)(H,38,39)
• InChIKey: LKDMKWNDBAVNQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1-({1-[2-({1-[(4-nitrophenyl)carbamoyl]-2-phenylethyl}carbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl}carbamoyl)ethyl]carbamoyl}propanoic acid
• IUPAC Traditional name: 3-{[1-({1-[2-({1-[(4-nitrophenyl)carbamoyl]-2-phenylethyl}carbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl}carbamoyl)ethyl]carbamoyl}propanoic acid
• Synonyms: Suc-Ala-Ala-Pro-Phe-pNA; CATHEPSIN G SUBSTRATE

Database IDs

• CAS Number: 70967-97-4
• PubChem SID: 162087643
• PubChem CID: 4381936

CALCULATED PROPERTIES

• Acid pKa: 4.0904903
• H Acceptors: 9
• H Donor: 5
• LogD (pH = 5.5): -0.6641029
• LogD (pH = 7.4): -2.346195
• Log P: 0.7587191
• Molar Refractivity: 160.6367 cm^3
• Polarizability: 60.94311 Å^3
• Polar Surface Area: 219.83 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: -20°C, Desiccate

Product Information

• Purity: >95%

DETAILS

MP Biomedicals - 02194971

Purity: >95%
Lyophilized

REFERENCES

• Nakajima, J.C., et al., Anal. Biochem. , 254 : 4027, (1979).