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

• ChemBase ID: 203219
• Molecular Formular: C29H46N4O5S
• Molecular Mass: 562.76434
• Monoisotopic Mass: 562.31889159
• SMILES: C(=O)([C@@H](NC(=O)C1CCN(C(=O)[C@@H](NC(=O)OC(C)(C)C)CCSC)CC1)C(C)C)NC(c1ccccc1)C
• Canonical SMILES: CSCC[C@@H](C(=O)N1CCC(CC1)C(=O)N[C@H](C(=O)NC(c1ccccc1)C)C(C)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C29H46N4O5S/c1-19(2)24(26(35)30-20(3)21-11-9-8-10-12-21)32-25(34)22-13-16-33(17-14-22)27(36)23(15-18-39-7)31-28(37)38-29(4,5)6/h8-12,19-20,22-24H,13-18H2,1-7H3,(H,30,35)(H,31,37)(H,32,34)/t20?,23-,24-/m0/s1
• InChIKey: XOMFYQPMWQQPMN-BMTNDILFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259129
• PubChem CID: 16400605

CALCULATED PROPERTIES

• Acid pKa: 12.583625
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.1870914
• LogD (pH = 7.4): 3.18709
• Log P: 3.1870925
• Molar Refractivity: 154.4998 cm^3
• Polarizability: 60.56068 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