(2S)-5-carbamimidamido-2-[(2R)-4-methyl-2-{2-[(2R)-2-[(phenoxycarbonyl)amino]propanamido]-3-phenylpropanamido}pentanamido]pentanoic acid

• ChemBase ID: 183369
• Molecular Formular: C31H43N7O7
• Molecular Mass: 625.71582
• Monoisotopic Mass: 625.32239675
• SMILES: C(=O)(N[C@@H](C(=O)N[C@H](C(=O)O)CCCNC(=N)N)CC(C)C)C(NC(=O)[C@H](NC(=O)Oc1ccccc1)C)Cc1ccccc1
• Canonical SMILES: CC(C[C@H](C(=O)N[C@H](C(=O)O)CCCNC(=N)N)NC(=O)C(NC(=O)[C@H](NC(=O)Oc1ccccc1)C)Cc1ccccc1)C
• InChI: InChI=1S/C31H43N7O7/c1-19(2)17-24(27(40)36-23(29(42)43)15-10-16-34-30(32)33)38-28(41)25(18-21-11-6-4-7-12-21)37-26(39)20(3)35-31(44)45-22-13-8-5-9-14-22/h4-9,11-14,19-20,23-25H,10,15-18H2,1-3H3,(H,35,44)(H,36,40)(H,37,39)(H,38,41)(H,42,43)(H4,32,33,34)/t20-,23+,24-,25?/m1/s1
• InChIKey: ALFHONPOIOCTBA-DBEOCMILSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-5-carbamimidamido-2-[(2R)-4-methyl-2-{2-[(2R)-2-[(phenoxycarbonyl)amino]propanamido]-3-phenylpropanamido}pentanamido]pentanoic acid
• IUPAC Traditional name: (2S)-5-carbamimidamido-2-[(2R)-4-methyl-2-{2-[(2R)-2-[(phenoxycarbonyl)amino]propanamido]-3-phenylpropanamido}pentanamido]pentanoic acid

Database IDs

• PubChem SID: 164239279
• PubChem CID: 16395691

CALCULATED PROPERTIES

• Acid pKa: 3.6867294
• H Acceptors: 9
• H Donor: 8
• LogD (pH = 5.5): 0.25760347
• LogD (pH = 7.4): 0.2630091
• Log P: 0.26300424
• Molar Refractivity: 174.9529 cm^3
• Polarizability: 64.02171 Å^3
• Polar Surface Area: 224.83 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Diastereomers
• Classification: Rare Derivatives of Natural Compounds