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

• ChemBase ID: 203083
• Molecular Formular: C27H42N4O5S
• Molecular Mass: 534.71118
• Monoisotopic Mass: 534.28759146
• SMILES: C(=O)(N1CCC(C(=O)N[C@H](C(=O)Nc2ccc(cc2)CC)C)CC1)[C@@H](NC(=O)OC(C)(C)C)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)N1CCC(CC1)C(=O)N[C@H](C(=O)Nc1ccc(cc1)CC)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C27H42N4O5S/c1-7-19-8-10-21(11-9-19)29-23(32)18(2)28-24(33)20-12-15-31(16-13-20)25(34)22(14-17-37-6)30-26(35)36-27(3,4)5/h8-11,18,20,22H,7,12-17H2,1-6H3,(H,28,33)(H,29,32)(H,30,35)/t18-,22-/m0/s1
• InChIKey: RDQSXVUPUCUPCM-AVRDEDQJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258993
• PubChem CID: 16400517

CALCULATED PROPERTIES

• Acid pKa: 12.546714
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.1341074
• LogD (pH = 7.4): 3.1341047
• Log P: 3.1341076
• Molar Refractivity: 147.6734 cm^3
• Polarizability: 56.801296 Å^3
• Polar Surface Area: 116.84 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds