(2S)-2-({1-[(2S)-2-amino-4-methylpentanoyl]piperidin-4-yl}formamido)-3-phenyl-N-(1-phenylethyl)propanamide

• ChemBase ID: 206672
• Molecular Formular: C29H40N4O3
• Molecular Mass: 492.6529
• Monoisotopic Mass: 492.31004116
• SMILES: C(=O)(N1CCC(C(=O)N[C@H](C(=O)NC(c2ccccc2)C)Cc2ccccc2)CC1)[C@H](CC(C)C)N
• Canonical SMILES: CC(C[C@@H](C(=O)N1CCC(CC1)C(=O)N[C@H](C(=O)NC(c1ccccc1)C)Cc1ccccc1)N)C
• InChI: InChI=1S/C29H40N4O3/c1-20(2)18-25(30)29(36)33-16-14-24(15-17-33)27(34)32-26(19-22-10-6-4-7-11-22)28(35)31-21(3)23-12-8-5-9-13-23/h4-13,20-21,24-26H,14-19,30H2,1-3H3,(H,31,35)(H,32,34)/t21?,25-,26-/m0/s1
• InChIKey: PLUMJRUUQXWUKH-RMFXBNNXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-({1-[(2S)-2-amino-4-methylpentanoyl]piperidin-4-yl}formamido)-3-phenyl-N-(1-phenylethyl)propanamide
• IUPAC Traditional name: (2S)-2-({1-[(2S)-2-amino-4-methylpentanoyl]piperidin-4-yl}formamido)-3-phenyl-N-(1-phenylethyl)propanamide

Database IDs

• PubChem SID: 164262582
• PubChem CID: 16401658

CALCULATED PROPERTIES

• Acid pKa: 12.706762
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.39118427
• LogD (pH = 7.4): 2.0063515
• Log P: 3.066508
• Molar Refractivity: 141.8351 cm^3
• Polarizability: 55.651417 Å^3
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds