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

• ChemBase ID: 199688
• Molecular Formular: C29H46N4O5S
• Molecular Mass: 562.76434
• Monoisotopic Mass: 562.31889159
• SMILES: N(C(=O)C1CCN(C(=O)[C@@H](NC(=O)OC(C)(C)C)CCSC)CC1)[C@H](C(=O)NCc1ccc(cc1)C)C(C)C
• Canonical SMILES: CSCC[C@@H](C(=O)N1CCC(CC1)C(=O)N[C@H](C(=O)NCc1ccc(cc1)C)C(C)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C29H46N4O5S/c1-19(2)24(26(35)30-18-21-10-8-20(3)9-11-21)32-25(34)22-12-15-33(16-13-22)27(36)23(14-17-39-7)31-28(37)38-29(4,5)6/h8-11,19,22-24H,12-18H2,1-7H3,(H,30,35)(H,31,37)(H,32,34)/t23-,24-/m0/s1
• InChIKey: ZMTBRYUVCMFZBK-ZEQRLZLVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255598
• PubChem CID: 16399455

CALCULATED PROPERTIES

• Acid pKa: 12.607411
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.2839377
• LogD (pH = 7.4): 3.2839365
• Log P: 3.283939
• Molar Refractivity: 155.1222 cm^3
• Polarizability: 60.485115 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