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

• ChemBase ID: 201735
• Molecular Formular: C28H44N4O5S
• Molecular Mass: 548.73776
• Monoisotopic Mass: 548.30324153
• 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)C
• Canonical SMILES: CSCC[C@@H](C(=O)N1CCC(CC1)C(=O)N[C@H](C(=O)Nc1ccc(cc1)C)C(C)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C28H44N4O5S/c1-18(2)23(25(34)29-21-10-8-19(3)9-11-21)31-24(33)20-12-15-32(16-13-20)26(35)22(14-17-38-7)30-27(36)37-28(4,5)6/h8-11,18,20,22-23H,12-17H2,1-7H3,(H,29,34)(H,30,36)(H,31,33)/t22-,23-/m0/s1
• InChIKey: TVYZPYLQDLTYIJ-GOTSBHOMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257645
• PubChem CID: 16399915

CALCULATED PROPERTIES

• Acid pKa: 12.494582
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.577033
• LogD (pH = 7.4): 3.577031
• Log P: 3.5770342
• Molar Refractivity: 152.068 cm^3
• Polarizability: 58.63883 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