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

• ChemBase ID: 133656
• Molecular Formular: C27H38N6O9
• Molecular Mass: 590.62542
• Monoisotopic Mass: 590.27002683
• SMILES: CC(C)CC(C(=O)Nc1ccc(cc1)[N+](=O)[O-])NC(=O)C1CCCN1C(=O)C(C)NC(=O)C(C)NC(=O)CCC(=O)O
• Canonical SMILES: CC(CC(C(=O)Nc1ccc(cc1)[N+](=O)[O-])NC(=O)C1CCCN1C(=O)C(NC(=O)C(NC(=O)CCC(=O)O)C)C)C
• InChI: InChI=1S/C27H38N6O9/c1-15(2)14-20(25(38)30-18-7-9-19(10-8-18)33(41)42)31-26(39)21-6-5-13-32(21)27(40)17(4)29-24(37)16(3)28-22(34)11-12-23(35)36/h7-10,15-17,20-21H,5-6,11-14H2,1-4H3,(H,28,34)(H,29,37)(H,30,38)(H,31,39)(H,35,36)
• InChIKey: PTHRPHGMGFMCSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1-({1-[2-({3-methyl-1-[(4-nitrophenyl)carbamoyl]butyl}carbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl}carbamoyl)ethyl]carbamoyl}propanoic acid
• IUPAC Traditional name: 3-{[1-({1-[2-({3-methyl-1-[(4-nitrophenyl)carbamoyl]butyl}carbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl}carbamoyl)ethyl]carbamoyl}propanoic acid
• Synonyms: N-Succinyl-Ala-Ala-Pro-Leu p-nitroanilide

Database IDs

• CAS Number: 70968-04-6
• MDL Number: MFCD00077159
• PubChem SID: 24899795; 162227933
• PubChem CID: 5044311

CALCULATED PROPERTIES

• Acid pKa: 4.0904903
• H Acceptors: 9
• H Donor: 5
• LogD (pH = 5.5): -1.0663191
• LogD (pH = 7.4): -2.7484097
• Log P: 0.35650286
• Molar Refractivity: 149.6913 cm^3
• Polarizability: 56.93014 Å^3
• Polar Surface Area: 219.83 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

DETAILS

Sigma Aldrich - S8511

Substrates
Substrate for elastase