tert-butyl N-[(2S)-4-methyl-1-(4-{[(1S)-2-methyl-1-[(4-methylphenyl)carbamoyl]propyl]carbamoyl}piperidin-1-yl)-1-oxopentan-2-yl]carbamate

• ChemBase ID: 198990
• Molecular Formular: C29H46N4O5
• Molecular Mass: 530.69934
• Monoisotopic Mass: 530.34682059
• SMILES: C(=O)(N1CCC(C(=O)N[C@H](C(=O)Nc2ccc(cc2)C)C(C)C)CC1)[C@@H](NC(=O)OC(C)(C)C)CC(C)C
• Canonical SMILES: CC(C[C@@H](C(=O)N1CCC(CC1)C(=O)N[C@H](C(=O)Nc1ccc(cc1)C)C(C)C)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C29H46N4O5/c1-18(2)17-23(31-28(37)38-29(6,7)8)27(36)33-15-13-21(14-16-33)25(34)32-24(19(3)4)26(35)30-22-11-9-20(5)10-12-22/h9-12,18-19,21,23-24H,13-17H2,1-8H3,(H,30,35)(H,31,37)(H,32,34)/t23-,24-/m0/s1
• InChIKey: YFYMCTPXZAXDDU-ZEQRLZLVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(2S)-4-methyl-1-(4-{[(1S)-2-methyl-1-[(4-methylphenyl)carbamoyl]propyl]carbamoyl}piperidin-1-yl)-1-oxopentan-2-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[(2S)-4-methyl-1-(4-{[(1S)-2-methyl-1-[(4-methylphenyl)carbamoyl]propyl]carbamoyl}piperidin-1-yl)-1-oxopentan-2-yl]carbamate

Database IDs

• PubChem SID: 164254900
• PubChem CID: 16399306

CALCULATED PROPERTIES

• Acid pKa: 12.441793
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 4.1797147
• LogD (pH = 7.4): 4.1797123
• Log P: 4.179716
• Molar Refractivity: 148.6529 cm^3
• Polarizability: 57.412113 Å^3
• Polar Surface Area: 116.84 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds