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

• ChemBase ID: 199372
• Molecular Formular: C27H42N4O6S
• Molecular Mass: 550.71058
• Monoisotopic Mass: 550.28250608
• SMILES: C(=O)(N1CCC(C(=O)N[C@H](C(=O)NCc2ccc(cc2)OC)C)CC1)[C@@H](NC(=O)OC(C)(C)C)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)N1CCC(CC1)C(=O)N[C@H](C(=O)NCc1ccc(cc1)OC)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C27H42N4O6S/c1-18(23(32)28-17-19-7-9-21(36-5)10-8-19)29-24(33)20-11-14-31(15-12-20)25(34)22(13-16-38-6)30-26(35)37-27(2,3)4/h7-10,18,20,22H,11-17H2,1-6H3,(H,28,32)(H,29,33)(H,30,35)/t18-,22-/m0/s1
• InChIKey: MUTTWFCTUGTBAO-AVRDEDQJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255282
• PubChem CID: 16399391

CALCULATED PROPERTIES

• Acid pKa: 12.388417
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.7253506
• LogD (pH = 7.4): 1.7253469
• Log P: 1.725351
• Molar Refractivity: 147.5486 cm^3
• Polarizability: 57.58653 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