methyl 2-[(1S,11S,12R,16S)-11-carbamoyl-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5,8-tetraen-14-yl]benzoate

• ChemBase ID: 191803
• Molecular Formular: C23H19N3O5
• Molecular Mass: 417.41406
• Monoisotopic Mass: 417.13247072
• SMILES: N1(C(=O)[C@H]2[C@@H](C1=O)[C@H](N1[C@@H]2c2c(C=C1)cccc2)C(=O)N)c1c(C(=O)OC)cccc1
• Canonical SMILES: COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1N([C@@H]2C(=O)N)C=Cc2c1cccc2
• InChI: InChI=1S/C23H19N3O5/c1-31-23(30)14-8-4-5-9-15(14)26-21(28)16-17(22(26)29)19(20(24)27)25-11-10-12-6-2-3-7-13(12)18(16)25/h2-11,16-19H,1H3,(H2,24,27)/t16-,17+,18+,19-/m0/s1
• InChIKey: CMRUCAPWVGLMEN-MANSERQUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(1S,11S,12R,16S)-11-carbamoyl-13,15-dioxo-10,14-diazatetracyclo[8.6.0.0^2,^7.0^1^2,^1^6]hexadeca-2(7),3,5,8-tetraen-14-yl]benzoate
• IUPAC Traditional name: methyl 2-[(1S,11S,12R,16S)-11-carbamoyl-13,15-dioxo-10,14-diazatetracyclo[8.6.0.0^2,^7.0^1^2,^1^6]hexadeca-2(7),3,5,8-tetraen-14-yl]benzoate

Database IDs

• PubChem SID: 164247713
• PubChem CID: 16397731

CALCULATED PROPERTIES

• Acid pKa: 12.352451
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.072342426
• LogD (pH = 7.4): 1.3357232
• Log P: 1.4451985
• Molar Refractivity: 110.4825 cm^3
• Polarizability: 42.210934 Å^3
• Polar Surface Area: 110.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds