tert-butyl N-[(2S)-1-(4-{[(1S)-1-[(2-methoxy-5-methylphenyl)carbamoyl]ethyl]carbamoyl}piperidin-1-yl)-4-(methylsulfanyl)-1-oxobutan-2-yl]carbamate

• ChemBase ID: 205314
• Molecular Formular: C27H42N4O6S
• Molecular Mass: 550.71058
• Monoisotopic Mass: 550.28250608
• SMILES: C(=O)(N1CCC(C(=O)N[C@H](C(=O)Nc2c(ccc(c2)C)OC)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)Nc1cc(C)ccc1OC)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C27H42N4O6S/c1-17-8-9-22(36-6)21(16-17)29-23(32)18(2)28-24(33)19-10-13-31(14-11-19)25(34)20(12-15-38-7)30-26(35)37-27(3,4)5/h8-9,16,18-20H,10-15H2,1-7H3,(H,28,33)(H,29,32)(H,30,35)/t18-,20-/m0/s1
• InChIKey: BSECBMGRTHHNJL-ICSRJNTNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(2S)-1-(4-{[(1S)-1-[(2-methoxy-5-methylphenyl)carbamoyl]ethyl]carbamoyl}piperidin-1-yl)-4-(methylsulfanyl)-1-oxobutan-2-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[(2S)-1-(4-{[(1S)-1-[(2-methoxy-5-methylphenyl)carbamoyl]ethyl]carbamoyl}piperidin-1-yl)-4-(methylsulfanyl)-1-oxobutan-2-yl]carbamate

Database IDs

• PubChem SID: 164261224
• PubChem CID: 16401340

CALCULATED PROPERTIES

• Acid pKa: 11.807833
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.5318673
• LogD (pH = 7.4): 2.5318518
• Log P: 2.5318677
• Molar Refractivity: 149.5356 cm^3
• Polarizability: 57.50414 Å^3
• Polar Surface Area: 126.07 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds