acetic acid benzyl N-{2-[(2S)-2-{[(1S)-4-carbamimidamido-1-[(4-nitrophenyl)carbamoyl]butyl]carbamoyl}pyrrolidin-1-yl]-2-oxoethyl}carbamate

• ChemBase ID: 132350
• Molecular Formular: C29H38N8O9
• Molecular Mass: 642.66022
• Monoisotopic Mass: 642.27617484
• SMILES: CC(=O)O.c1ccc(cc1)COC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)Nc1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: NC(=N)NCCC[C@@H](C(=O)Nc1ccc(cc1)[N+](=O)[O-])NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)OCc1ccccc1.CC(=O)O
• InChI: InChI=1S/C27H34N8O7.C2H4O2/c28-26(29)30-14-4-8-21(24(37)32-19-10-12-20(13-11-19)35(40)41)33-25(38)22-9-5-15-34(22)23(36)16-31-27(39)42-17-18-6-2-1-3-7-18;1-2(3)4/h1-3,6-7,10-13,21-22H,4-5,8-9,14-17H2,(H,31,39)(H,32,37)(H,33,38)(H4,28,29,30);1H3,(H,3,4)/t21-,22-;/m0./s1
• InChIKey: FPMAXHHYPVIJMC-VROPFNGYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: acetic acid benzyl N-{2-[(2S)-2-{[(1S)-4-carbamimidamido-1-[(4-nitrophenyl)carbamoyl]butyl]carbamoyl}pyrrolidin-1-yl]-2-oxoethyl}carbamate
• IUPAC Traditional name: acetic acid benzyl N-{2-[(2S)-2-{[(1S)-4-carbamimidamido-1-[(4-nitrophenyl)carbamoyl]butyl]carbamoyl}pyrrolidin-1-yl]-2-oxoethyl}carbamate
• Synonyms: Z-Gly-Pro-Arg p-nitroanilide acetate salt

Database IDs

• CAS Number: 102679-70-9
• MDL Number: MFCD18782526
• PubChem SID: 162226627
• PubChem CID: 71308547

CALCULATED PROPERTIES

• Acid pKa: 11.540883
• H Acceptors: 9
• H Donor: 6
• LogD (pH = 5.5): -1.736576
• LogD (pH = 7.4): -1.7308043
• Log P: 0.2233746
• Molar Refractivity: 162.9951 cm^3
• Polarizability: 57.34715 Å^3
• Polar Surface Area: 224.56 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