ethyl 4-(3-{[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino}propanamido)benzoate

• ChemBase ID: 196929
• Molecular Formular: C24H28N4O5
• Molecular Mass: 452.50292
• Monoisotopic Mass: 452.20597002
• SMILES: n12c([C@@H]3CN(C(=O)NCCC(=O)Nc4ccc(C(=O)OCC)cc4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: CCOC(=O)c1ccc(cc1)NC(=O)CCNC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C24H28N4O5/c1-2-33-23(31)17-6-8-19(9-7-17)26-21(29)10-11-25-24(32)27-13-16-12-18(15-27)20-4-3-5-22(30)28(20)14-16/h3-9,16,18H,2,10-15H2,1H3,(H,25,32)(H,26,29)
• InChIKey: HXSMEGJHMUCVEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(3-{[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbonyl]amino}propanamido)benzoate
• IUPAC Traditional name: ethyl 4-{3-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbonylamino]propanamido}benzoate

Database IDs

• PubChem SID: 164252839
• PubChem CID: 1749934

CALCULATED PROPERTIES

• Acid pKa: 13.358909
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7298016
• LogD (pH = 7.4): 0.7298016
• Log P: 0.7298021
• Molar Refractivity: 125.9028 cm^3
• Polarizability: 46.347492 Å^3
• Polar Surface Area: 108.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds