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

• ChemBase ID: 201675
• Molecular Formular: C27H42N4O5S
• Molecular Mass: 534.71118
• Monoisotopic Mass: 534.28759146
• SMILES: C(=O)(N1CCC(C(=O)N[C@H](C(=O)NCc2ccc(cc2)C)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)NCc1ccc(cc1)C)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C27H42N4O5S/c1-18-7-9-20(10-8-18)17-28-23(32)19(2)29-24(33)21-11-14-31(15-12-21)25(34)22(13-16-37-6)30-26(35)36-27(3,4)5/h7-10,19,21-22H,11-17H2,1-6H3,(H,28,32)(H,29,33)(H,30,35)/t19-,22-/m0/s1
• InChIKey: LHGGZNRIQJLDSO-UGKGYDQZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257585
• PubChem CID: 16399904

CALCULATED PROPERTIES

• Acid pKa: 12.639334
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.3964434
• LogD (pH = 7.4): 2.3964415
• Log P: 2.3964436
• Molar Refractivity: 146.1266 cm^3
• Polarizability: 56.81107 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