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

• ChemBase ID: 201801
• Molecular Formular: C26H40N4O5S
• Molecular Mass: 520.6846
• Monoisotopic Mass: 520.2719414
• SMILES: C(=O)(N1CCC(C(=O)N[C@H](C(=O)Nc2ccc(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)Nc1ccc(cc1)C)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C26H40N4O5S/c1-17-7-9-20(10-8-17)28-22(31)18(2)27-23(32)19-11-14-30(15-12-19)24(33)21(13-16-36-6)29-25(34)35-26(3,4)5/h7-10,18-19,21H,11-16H2,1-6H3,(H,27,32)(H,28,31)(H,29,34)/t18-,21-/m0/s1
• InChIKey: GVQUBSXHLDSMOK-RXVVDRJESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257711
• PubChem CID: 16399933

CALCULATED PROPERTIES

• Acid pKa: 12.520274
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.6895387
• LogD (pH = 7.4): 2.6895359
• Log P: 2.689539
• Molar Refractivity: 143.0724 cm^3
• Polarizability: 54.965958 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