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

• ChemBase ID: 201170
• Molecular Formular: C30H48N4O5S
• Molecular Mass: 576.79092
• Monoisotopic Mass: 576.33454166
• 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(C)C
• Canonical SMILES: CSCC[C@@H](C(=O)N1CCC(CC1)C(=O)N[C@H](C(=O)Nc1ccc(cc1)C(C)C)C(C)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C30H48N4O5S/c1-19(2)21-9-11-23(12-10-21)31-27(36)25(20(3)4)33-26(35)22-13-16-34(17-14-22)28(37)24(15-18-40-8)32-29(38)39-30(5,6)7/h9-12,19-20,22,24-25H,13-18H2,1-8H3,(H,31,36)(H,32,38)(H,33,35)/t24-,25-/m0/s1
• InChIKey: WPORDPBAJSLOIF-DQEYMECFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257080
• PubChem CID: 16399795

CALCULATED PROPERTIES

• Acid pKa: 12.538972
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 4.308621
• LogD (pH = 7.4): 4.308619
• Log P: 4.308622
• Molar Refractivity: 161.2176 cm^3
• Polarizability: 62.312267 Å^3
• Polar Surface Area: 116.84 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds