benzyl N-[(1E)-{[(4S)-4-{[(benzyloxy)carbonyl]amino}-4-[(4-methyl-2-oxo-2H-chromen-7-yl)carbamoyl]butyl]amino}({[(benzyloxy)carbonyl]imino})methyl]carbamate

• ChemBase ID: 188531
• Molecular Formular: C40H39N5O9
• Molecular Mass: 733.76576
• Monoisotopic Mass: 733.27477785
• SMILES: N(=C(\NC(=O)OCc1ccccc1)/NCCC[C@@H](C(=O)Nc1cc2oc(=O)cc(c2cc1)C)NC(=O)OCc1ccccc1)/C(=O)OCc1ccccc1
• Canonical SMILES: O=C(N/C(=N/C(=O)OCc1ccccc1)/NCCC[C@@H](C(=O)Nc1ccc2c(c1)oc(=O)cc2C)NC(=O)OCc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C40H39N5O9/c1-27-22-35(46)54-34-23-31(19-20-32(27)34)42-36(47)33(43-38(48)51-24-28-12-5-2-6-13-28)18-11-21-41-37(44-39(49)52-25-29-14-7-3-8-15-29)45-40(50)53-26-30-16-9-4-10-17-30/h2-10,12-17,19-20,22-23,33H,11,18,21,24-26H2,1H3,(H,42,47)(H,43,48)(H2,41,44,45,49,50)/t33-/m0/s1
• InChIKey: MULTWLGLUOKRAO-XIFFEERXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-[(1E)-{[(4S)-4-{[(benzyloxy)carbonyl]amino}-4-[(4-methyl-2-oxo-2H-chromen-7-yl)carbamoyl]butyl]amino}({[(benzyloxy)carbonyl]imino})methyl]carbamate
• IUPAC Traditional name: benzyl N-[(1E)-{[(4S)-4-{[(benzyloxy)carbonyl]amino}-4-[(4-methyl-2-oxochromen-7-yl)carbamoyl]butyl]amino}({[(benzyloxy)carbonyl]imino})methyl]carbamate

Database IDs

• PubChem SID: 164244441
• PubChem CID: 16397122

CALCULATED PROPERTIES

• Acid pKa: 9.873141
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): 6.372928
• LogD (pH = 7.4): 6.3716526
• Log P: 6.372945
• Molar Refractivity: 198.5202 cm^3
• Polarizability: 76.0794 Å^3
• Polar Surface Area: 182.75 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds