tert-butyl N-[(2S)-1-(4-{[(1S)-1-[(3,5-dimethoxyphenyl)carbamoyl]-2-methylpropyl]carbamoyl}piperidin-1-yl)-4-(methylsulfanyl)-1-oxobutan-2-yl]carbamate

• ChemBase ID: 211194
• Molecular Formular: C29H46N4O7S
• Molecular Mass: 594.76314
• Monoisotopic Mass: 594.30872083
• SMILES: C(=O)([C@@H](NC(=O)C1CCN(C(=O)[C@@H](NC(=O)OC(C)(C)C)CCSC)CC1)C(C)C)Nc1cc(cc(c1)OC)OC
• Canonical SMILES: CSCC[C@@H](C(=O)N1CCC(CC1)C(=O)N[C@H](C(=O)Nc1cc(OC)cc(c1)OC)C(C)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C29H46N4O7S/c1-18(2)24(26(35)30-20-15-21(38-6)17-22(16-20)39-7)32-25(34)19-9-12-33(13-10-19)27(36)23(11-14-41-8)31-28(37)40-29(3,4)5/h15-19,23-24H,9-14H2,1-8H3,(H,30,35)(H,31,37)(H,32,34)/t23-,24-/m0/s1
• InChIKey: HCNLOAADDNMZDB-ZEQRLZLVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(2S)-1-(4-{[(1S)-1-[(3,5-dimethoxyphenyl)carbamoyl]-2-methylpropyl]carbamoyl}piperidin-1-yl)-4-(methylsulfanyl)-1-oxobutan-2-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[(2S)-1-(4-{[(1S)-1-[(3,5-dimethoxyphenyl)carbamoyl]-2-methylpropyl]carbamoyl}piperidin-1-yl)-4-(methylsulfanyl)-1-oxobutan-2-yl]carbamate

Database IDs

• PubChem SID: 164267104
• PubChem CID: 16403718

CALCULATED PROPERTIES

• Acid pKa: 12.138877
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.748269
• LogD (pH = 7.4): 2.7482631
• Log P: 2.7482703
• Molar Refractivity: 159.9532 cm^3
• Polarizability: 61.95165 Å^3
• Polar Surface Area: 135.3 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds