(2S)-N-(2-methylpropyl)-3-phenyl-2-(3-{2,5,9-trimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}propanamido)propanamide

• ChemBase ID: 221236
• Molecular Formular: C36H38N2O5
• Molecular Mass: 578.69732
• Monoisotopic Mass: 578.27807233
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)N[C@H](C(=O)NCC(C)C)Cc1ccccc1)C)cc1c(oc(c1c1ccccc1)C)c2C
• Canonical SMILES: CC(CNC(=O)[C@H](Cc1ccccc1)NC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1c1ccccc1)C)C
• InChI: InChI=1S/C36H38N2O5/c1-21(2)20-37-35(40)30(18-25-12-8-6-9-13-25)38-31(39)17-16-27-22(3)28-19-29-32(26-14-10-7-11-15-26)24(5)42-34(29)23(4)33(28)43-36(27)41/h6-15,19,21,30H,16-18,20H2,1-5H3,(H,37,40)(H,38,39)/t30-/m0/s1
• InChIKey: PUCMWUJGVHSNER-PMERELPUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-(2-methylpropyl)-3-phenyl-2-(3-{2,5,9-trimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}propanamido)propanamide
• IUPAC Traditional name: (2S)-N-(2-methylpropyl)-3-phenyl-2-(3-{2,5,9-trimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl}propanamido)propanamide

Database IDs

• PubChem SID: 164277146
• PubChem CID: 42648759

CALCULATED PROPERTIES

• Acid pKa: 12.580206
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 6.3473754
• LogD (pH = 7.4): 6.347373
• Log P: 6.347376
• Molar Refractivity: 167.6028 cm^3
• Polarizability: 66.85651 Å^3
• Polar Surface Area: 97.64 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds