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

• ChemBase ID: 196220
• Molecular Formular: C31H26N2O6
• Molecular Mass: 522.54794
• Monoisotopic Mass: 522.17908656
• SMILES: c1(=O)c2c(c3c(o1)cc(OC(=O)[C@@H](NC(=O)OCc1ccccc1)Cc1c[nH]c4c1cccc4)cc3)CCC2
• Canonical SMILES: O=C(N[C@H](C(=O)Oc1ccc2c(c1)oc(=O)c1c2CCC1)Cc1c[nH]c2c1cccc2)OCc1ccccc1
• InChI: InChI=1S/C31H26N2O6/c34-29-25-11-6-10-23(25)24-14-13-21(16-28(24)39-29)38-30(35)27(15-20-17-32-26-12-5-4-9-22(20)26)33-31(36)37-18-19-7-2-1-3-8-19/h1-5,7-9,12-14,16-17,27,32H,6,10-11,15,18H2,(H,33,36)/t27-/m0/s1
• InChIKey: XGKRHSVQURYHRP-MHZLTWQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 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: 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: 164252130
• PubChem CID: 1800344

CALCULATED PROPERTIES

• Acid pKa: 12.96341
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.628742
• LogD (pH = 7.4): 5.628741
• Log P: 5.628742
• Molar Refractivity: 143.358 cm^3
• Polarizability: 56.72692 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