(2S)-2-{[(2S)-1-(2-aminobenzoyl)pyrrolidin-2-yl]formamido}-5-carbamimidamido-N-({[(4-nitrophenyl)methyl]carbamoyl}methyl)pentanamide

• ChemBase ID: 187293
• Molecular Formular: C27H35N9O6
• Molecular Mass: 581.6235
• Monoisotopic Mass: 581.27102989
• SMILES: C(=O)(N1[C@H](C(=O)N[C@H](C(=O)NCC(=O)NCc2ccc([N+](=O)[O-])cc2)CCCNC(=N)N)CCC1)c1c(N)cccc1
• Canonical SMILES: NC(=N)NCCC[C@@H](C(=O)NCC(=O)NCc1ccc(cc1)[N+](=O)[O-])NC(=O)[C@@H]1CCCN1C(=O)c1ccccc1N
• InChI: InChI=1S/C27H35N9O6/c28-20-6-2-1-5-19(20)26(40)35-14-4-8-22(35)25(39)34-21(7-3-13-31-27(29)30)24(38)33-16-23(37)32-15-17-9-11-18(12-10-17)36(41)42/h1-2,5-6,9-12,21-22H,3-4,7-8,13-16,28H2,(H,32,37)(H,33,38)(H,34,39)(H4,29,30,31)/t21-,22-/m0/s1
• InChIKey: ZLQLGLFGTQNAAJ-VXKWHMMOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(2S)-1-(2-aminobenzoyl)pyrrolidin-2-yl]formamido}-5-carbamimidamido-N-({[(4-nitrophenyl)methyl]carbamoyl}methyl)pentanamide
• IUPAC Traditional name: (2S)-2-{[(2S)-1-(2-aminobenzoyl)pyrrolidin-2-yl]formamido}-5-carbamimidamido-N-({[(4-nitrophenyl)methyl]carbamoyl}methyl)pentanamide

Database IDs

• PubChem SID: 164243203
• PubChem CID: 16396786

CALCULATED PROPERTIES

• Acid pKa: 12.147203
• H Acceptors: 10
• H Donor: 7
• LogD (pH = 5.5): -2.6988647
• LogD (pH = 7.4): -2.6931045
• Log P: -0.6922912
• Molar Refractivity: 165.184 cm^3
• Polarizability: 57.578873 Å^3
• Polar Surface Area: 241.35 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Diastereomers Tautomers
• Classification: Derivatives & analogs of Natural Compounds