(2R)-5-carbamimidamido-2-[(2R)-4-methyl-2-[(2R)-3-phenyl-2-(piperidin-4-ylformamido)propanamido]pentanamido]pentanoic acid

• ChemBase ID: 181074
• Molecular Formular: C27H43N7O5
• Molecular Mass: 545.67422
• Monoisotopic Mass: 545.33256751
• SMILES: C(=O)(N[C@@H](C(=O)N[C@@H](C(=O)O)CCCNC(=N)N)CC(C)C)[C@H](NC(=O)C1CCNCC1)Cc1ccccc1
• Canonical SMILES: CC(C[C@H](C(=O)N[C@@H](C(=O)O)CCCNC(=N)N)NC(=O)[C@@H](Cc1ccccc1)NC(=O)C1CCNCC1)C
• InChI: InChI=1S/C27H43N7O5/c1-17(2)15-21(24(36)32-20(26(38)39)9-6-12-31-27(28)29)34-25(37)22(16-18-7-4-3-5-8-18)33-23(35)19-10-13-30-14-11-19/h3-5,7-8,17,19-22,30H,6,9-16H2,1-2H3,(H,32,36)(H,33,35)(H,34,37)(H,38,39)(H4,28,29,31)/t20-,21-,22-/m1/s1
• InChIKey: YCLSGBYEXPCGIV-YPAWHYETSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-5-carbamimidamido-2-[(2R)-4-methyl-2-[(2R)-3-phenyl-2-(piperidin-4-ylformamido)propanamido]pentanamido]pentanoic acid
• IUPAC Traditional name: (2R)-5-carbamimidamido-2-[(2R)-4-methyl-2-[(2R)-3-phenyl-2-(piperidin-4-ylformamido)propanamido]pentanamido]pentanoic acid

Database IDs

• PubChem SID: 164236984
• PubChem CID: 45490389

CALCULATED PROPERTIES

• Acid pKa: 3.596624
• H Acceptors: 9
• H Donor: 8
• LogD (pH = 5.5): -4.6044693
• LogD (pH = 7.4): -4.0150614
• Log P: -1.4861965
• Molar Refractivity: 156.6859 cm^3
• Polarizability: 56.994686 Å^3
• Polar Surface Area: 198.53 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds