(2S)-2-({1-[(2S)-2-amino-4-methylpentanoyl]piperidin-4-yl}formamido)-N-(4-ethylphenyl)-3-phenylpropanamide

• ChemBase ID: 204084
• Molecular Formular: C29H40N4O3
• Molecular Mass: 492.6529
• Monoisotopic Mass: 492.31004116
• SMILES: C(=O)(N1CCC(C(=O)N[C@H](C(=O)Nc2ccc(cc2)CC)Cc2ccccc2)CC1)[C@H](CC(C)C)N
• Canonical SMILES: CCc1ccc(cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)C1CCN(CC1)C(=O)[C@H](CC(C)C)N
• InChI: InChI=1S/C29H40N4O3/c1-4-21-10-12-24(13-11-21)31-28(35)26(19-22-8-6-5-7-9-22)32-27(34)23-14-16-33(17-15-23)29(36)25(30)18-20(2)3/h5-13,20,23,25-26H,4,14-19,30H2,1-3H3,(H,31,35)(H,32,34)/t25-,26-/m0/s1
• InChIKey: QHBOBFSAKTUMRH-UIOOFZCWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259994
• PubChem CID: 16401049

CALCULATED PROPERTIES

• Acid pKa: 12.628557
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.2256949
• LogD (pH = 7.4): 2.8408618
• Log P: 3.9010184
• Molar Refractivity: 144.0043 cm^3
• Polarizability: 55.56392 Å^3
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds