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

• ChemBase ID: 198905
• Molecular Formular: C29H46N4O6S
• Molecular Mass: 578.76374
• Monoisotopic Mass: 578.31380621
• SMILES: N(C(=O)C1CCN(C(=O)[C@@H](NC(=O)OC(C)(C)C)CCSC)CC1)[C@H](C(=O)NCc1c(OC)cccc1)C(C)C
• Canonical SMILES: CSCC[C@@H](C(=O)N1CCC(CC1)C(=O)N[C@H](C(=O)NCc1ccccc1OC)C(C)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C29H46N4O6S/c1-19(2)24(26(35)30-18-21-10-8-9-11-23(21)38-6)32-25(34)20-12-15-33(16-13-20)27(36)22(14-17-40-7)31-28(37)39-29(3,4)5/h8-11,19-20,22,24H,12-18H2,1-7H3,(H,30,35)(H,31,37)(H,32,34)/t22-,24-/m0/s1
• InChIKey: JLPOTACFTSVRAG-UPVQGACJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254815
• PubChem CID: 16399287

CALCULATED PROPERTIES

• Acid pKa: 12.456129
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.6128452
• LogD (pH = 7.4): 2.6128428
• Log P: 2.6128461
• Molar Refractivity: 156.5442 cm^3
• Polarizability: 61.25726 Å^3
• Polar Surface Area: 126.07 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds