4-oxo-8-propyl-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl 2-{[(benzyloxy)carbonyl]amino}-3-phenylpropanoate

• ChemBase ID: 184653
• Molecular Formular: C32H31NO6
• Molecular Mass: 525.59164
• Monoisotopic Mass: 525.21513772
• SMILES: c12c3c(oc(=O)c1CCC2)cc(OC(=O)C(NC(=O)OCc1ccccc1)Cc1ccccc1)c(c3)CCC
• Canonical SMILES: CCCc1cc2c(cc1OC(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1)oc(=O)c1c2CCC1
• InChI: InChI=1S/C32H31NO6/c1-2-10-23-18-26-24-15-9-16-25(24)30(34)39-29(26)19-28(23)38-31(35)27(17-21-11-5-3-6-12-21)33-32(36)37-20-22-13-7-4-8-14-22/h3-8,11-14,18-19,27H,2,9-10,15-17,20H2,1H3,(H,33,36)
• InChIKey: MQHFLDQXEJXHBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-8-propyl-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl 2-{[(benzyloxy)carbonyl]amino}-3-phenylpropanoate
• IUPAC Traditional name: 4-oxo-8-propyl-1H,2H,3H-cyclopenta[c]chromen-7-yl 2-{[(benzyloxy)carbonyl]amino}-3-phenylpropanoate

Database IDs

• PubChem SID: 164240563
• PubChem CID: 3699114

CALCULATED PROPERTIES

• Acid pKa: 13.017701
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.932539
• LogD (pH = 7.4): 6.932538
• Log P: 6.932539
• Molar Refractivity: 146.5147 cm^3
• Polarizability: 56.976067 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds