6-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-(1H-indol-3-yl)propanoate

• ChemBase ID: 196205
• Molecular Formular: C32H28N2O6
• Molecular Mass: 536.57452
• Monoisotopic Mass: 536.19473663
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OC(=O)[C@@H](NC(=O)OCc1ccccc1)Cc1c[nH]c2c1cccc2)CCC3
• Canonical SMILES: O=C(N[C@H](C(=O)Oc1ccc2c(c1C)oc(=O)c1c2CCC1)Cc1c[nH]c2c1cccc2)OCc1ccccc1
• InChI: InChI=1S/C32H28N2O6/c1-19-28(15-14-24-23-11-7-12-25(23)30(35)40-29(19)24)39-31(36)27(16-21-17-33-26-13-6-5-10-22(21)26)34-32(37)38-18-20-8-3-2-4-9-20/h2-6,8-10,13-15,17,27,33H,7,11-12,16,18H2,1H3,(H,34,37)/t27-/m0/s1
• InChIKey: GLFFCBCBPQULAS-MHZLTWQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-(1H-indol-3-yl)propanoate
• IUPAC Traditional name: 6-methyl-4-oxo-1H,2H,3H-cyclopenta[c]chromen-7-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-(1H-indol-3-yl)propanoate

Database IDs

• PubChem SID: 164252115
• PubChem CID: 1800317

CALCULATED PROPERTIES

• Acid pKa: 13.025809
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 6.1421633
• LogD (pH = 7.4): 6.1421623
• Log P: 6.1421633
• Molar Refractivity: 148.3992 cm^3
• Polarizability: 58.493813 Å^3
• Polar Surface Area: 106.72 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: L-isomer
• Classification: Derivatives & analogs of Natural Compounds