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

• ChemBase ID: 200592
• Molecular Formular: C27H42N4O6S
• Molecular Mass: 550.71058
• Monoisotopic Mass: 550.28250608
• SMILES: C(=O)(N1CCC(C(=O)N[C@H](C(=O)NCc2c(OC)cccc2)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)NCc1ccccc1OC)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C27H42N4O6S/c1-18(23(32)28-17-20-9-7-8-10-22(20)36-5)29-24(33)19-11-14-31(15-12-19)25(34)21(13-16-38-6)30-26(35)37-27(2,3)4/h7-10,18-19,21H,11-17H2,1-6H3,(H,28,32)(H,29,33)(H,30,35)/t18-,21-/m0/s1
• InChIKey: OOXFYQVRTMCLBW-RXVVDRJESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256502
• PubChem CID: 16399669

CALCULATED PROPERTIES

• Acid pKa: 12.48283
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.7253506
• LogD (pH = 7.4): 1.7253478
• Log P: 1.725351
• Molar Refractivity: 147.5486 cm^3
• Polarizability: 57.586765 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