tert-butyl (2S)-2-(4-{[(1R)-1-[(4-ethylphenyl)carbamoyl]-2-methylpropyl]carbamoyl}piperidine-1-carbonyl)pyrrolidine-1-carboxylate

• ChemBase ID: 210625
• Molecular Formular: C29H44N4O5
• Molecular Mass: 528.68346
• Monoisotopic Mass: 528.33117053
• SMILES: N1(C(=O)OC(C)(C)C)[C@H](C(=O)N2CCC(C(=O)N[C@@H](C(=O)Nc3ccc(cc3)CC)C(C)C)CC2)CCC1
• Canonical SMILES: CCc1ccc(cc1)NC(=O)[C@@H](C(C)C)NC(=O)C1CCN(CC1)C(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C29H44N4O5/c1-7-20-10-12-22(13-11-20)30-26(35)24(19(2)3)31-25(34)21-14-17-32(18-15-21)27(36)23-9-8-16-33(23)28(37)38-29(4,5)6/h10-13,19,21,23-24H,7-9,14-18H2,1-6H3,(H,30,35)(H,31,34)/t23-,24+/m0/s1
• InChIKey: QOUDWAHLJJVNEE-BJKOFHAPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (2S)-2-(4-{[(1R)-1-[(4-ethylphenyl)carbamoyl]-2-methylpropyl]carbamoyl}piperidine-1-carbonyl)pyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl (2S)-2-(4-{[(1R)-1-[(4-ethylphenyl)carbamoyl]-2-methylpropyl]carbamoyl}piperidine-1-carbonyl)pyrrolidine-1-carboxylate

Database IDs

• PubChem SID: 164266535
• PubChem CID: 16403402

CALCULATED PROPERTIES

• Acid pKa: 12.587345
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.642839
• LogD (pH = 7.4): 3.6428375
• Log P: 3.64284
• Molar Refractivity: 147.2694 cm^3
• Polarizability: 56.688896 Å^3
• Polar Surface Area: 108.05 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds