ethyl {[5-(ethylcarbamoyl)-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]carbamoyl}formate

• ChemBase ID: 228151
• Molecular Formular: C24H28N4O5
• Molecular Mass: 452.50292
• Monoisotopic Mass: 452.20597002
• SMILES: n12c([C@@H]3CN(c4c(NC(=O)C(=O)OCC)cc(C(=O)NCC)cc4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: CCNC(=O)c1ccc(c(c1)NC(=O)C(=O)OCC)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C24H28N4O5/c1-3-25-22(30)16-8-9-20(18(11-16)26-23(31)24(32)33-4-2)27-12-15-10-17(14-27)19-6-5-7-21(29)28(19)13-15/h5-9,11,15,17H,3-4,10,12-14H2,1-2H3,(H,25,30)(H,26,31)
• InChIKey: KLHJYNMWKQXBNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl {[5-(ethylcarbamoyl)-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]phenyl]carbamoyl}formate
• IUPAC Traditional name: ethyl {[5-(ethylcarbamoyl)-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]phenyl]carbamoyl}formate

Database IDs

• PubChem SID: 164284061
• PubChem CID: 71755268

CALCULATED PROPERTIES

• Acid pKa: 10.460292
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3580939
• LogD (pH = 7.4): 1.3584111
• Log P: 1.3587787
• Molar Refractivity: 127.6208 cm^3
• Polarizability: 46.16611 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