tert-butyl N-[(2S)-1-(4-{[(1S)-1-[(2-methoxy-5-methylphenyl)carbamoyl]ethyl]carbamoyl}piperidin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate

• ChemBase ID: 203683
• Molecular Formular: C27H42N4O6
• Molecular Mass: 518.64558
• Monoisotopic Mass: 518.31043508
• SMILES: C(=O)(N1CCC(C(=O)N[C@H](C(=O)Nc2c(ccc(c2)C)OC)C)CC1)[C@@H](NC(=O)OC(C)(C)C)C(C)C
• Canonical SMILES: COc1ccc(cc1NC(=O)[C@@H](NC(=O)C1CCN(CC1)C(=O)[C@H](C(C)C)NC(=O)OC(C)(C)C)C)C
• InChI: InChI=1S/C27H42N4O6/c1-16(2)22(30-26(35)37-27(5,6)7)25(34)31-13-11-19(12-14-31)24(33)28-18(4)23(32)29-20-15-17(3)9-10-21(20)36-8/h9-10,15-16,18-19,22H,11-14H2,1-8H3,(H,28,33)(H,29,32)(H,30,35)/t18-,22-/m0/s1
• InChIKey: AQDXQSNIMYPFAK-AVRDEDQJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(2S)-1-(4-{[(1S)-1-[(2-methoxy-5-methylphenyl)carbamoyl]ethyl]carbamoyl}piperidin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[(2S)-1-(4-{[(1S)-1-[(2-methoxy-5-methylphenyl)carbamoyl]ethyl]carbamoyl}piperidin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate

Database IDs

• PubChem SID: 164259593
• PubChem CID: 16400866

CALCULATED PROPERTIES

• Acid pKa: 11.826349
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.767934
• LogD (pH = 7.4): 2.7679193
• Log P: 2.7679346
• Molar Refractivity: 141.4425 cm^3
• Polarizability: 54.439137 Å^3
• Polar Surface Area: 126.07 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds