tert-butyl N-[(2S)-1-(4-{[(1S)-1-[(4-ethylphenyl)carbamoyl]-2-methylpropyl]carbamoyl}piperidin-1-yl)-4-(methylsulfanyl)-1-oxobutan-2-yl]carbamate

• ChemBase ID: 203291
• Molecular Formular: C29H46N4O5S
• Molecular Mass: 562.76434
• Monoisotopic Mass: 562.31889159
• SMILES: C(=O)([C@@H](NC(=O)C1CCN(C(=O)[C@@H](NC(=O)OC(C)(C)C)CCSC)CC1)C(C)C)Nc1ccc(cc1)CC
• Canonical SMILES: CSCC[C@@H](C(=O)N1CCC(CC1)C(=O)N[C@H](C(=O)Nc1ccc(cc1)CC)C(C)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C29H46N4O5S/c1-8-20-9-11-22(12-10-20)30-26(35)24(19(2)3)32-25(34)21-13-16-33(17-14-21)27(36)23(15-18-39-7)31-28(37)38-29(4,5)6/h9-12,19,21,23-24H,8,13-18H2,1-7H3,(H,30,35)(H,31,37)(H,32,34)/t23-,24-/m0/s1
• InChIKey: CLWNNNUAPFCHQQ-ZEQRLZLVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(2S)-1-(4-{[(1S)-1-[(4-ethylphenyl)carbamoyl]-2-methylpropyl]carbamoyl}piperidin-1-yl)-4-(methylsulfanyl)-1-oxobutan-2-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[(2S)-1-(4-{[(1S)-1-[(4-ethylphenyl)carbamoyl]-2-methylpropyl]carbamoyl}piperidin-1-yl)-4-(methylsulfanyl)-1-oxobutan-2-yl]carbamate

Database IDs

• PubChem SID: 164259201
• PubChem CID: 16400653

CALCULATED PROPERTIES

• Acid pKa: 12.517774
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 4.0216017
• LogD (pH = 7.4): 4.0216
• Log P: 4.0216026
• Molar Refractivity: 156.669 cm^3
• Polarizability: 60.475296 Å^3
• Polar Surface Area: 116.84 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds