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

• ChemBase ID: 202513
• Molecular Formular: C29H46N4O6S
• Molecular Mass: 578.76374
• Monoisotopic Mass: 578.31380621
• SMILES: C(=O)(Nc1c(ccc(c1)C)OC)[C@@H](NC(=O)C1CCN(C(=O)[C@@H](NC(=O)OC(C)(C)C)CCSC)CC1)C(C)C
• Canonical SMILES: CSCC[C@@H](C(=O)N1CCC(CC1)C(=O)N[C@H](C(=O)Nc1cc(C)ccc1OC)C(C)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C29H46N4O6S/c1-18(2)24(26(35)30-22-17-19(3)9-10-23(22)38-7)32-25(34)20-11-14-33(15-12-20)27(36)21(13-16-40-8)31-28(37)39-29(4,5)6/h9-10,17-18,20-21,24H,11-16H2,1-8H3,(H,30,35)(H,31,37)(H,32,34)/t21-,24-/m0/s1
• InChIKey: FPFNDEGKUBSFTE-URXFXBBRSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258423
• PubChem CID: 16400199

CALCULATED PROPERTIES

• Acid pKa: 11.790677
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 3.4193616
• LogD (pH = 7.4): 3.4193463
• Log P: 3.4193628
• Molar Refractivity: 158.5312 cm^3
• Polarizability: 61.17425 Å^3
• Polar Surface Area: 126.07 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds