methyl 2-[(10R,11S,15R,16S)-16-carbamoyl-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2(7),3,5,8-tetraen-13-yl]benzoate

• ChemBase ID: 194232
• 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]2C=Cc2c1cccc2)C(=O)N)c1c(C(=O)OC)cccc1
• Canonical SMILES: COC(=O)c1ccccc1N1C(=O)[C@H]2[C@@H](C1=O)[C@H](N1[C@@H]2C=Cc2c1cccc2)C(=O)N
• InChI: InChI=1S/C23H19N3O5/c1-31-23(30)13-7-3-5-9-15(13)26-21(28)17-16-11-10-12-6-2-4-8-14(12)25(16)19(20(24)27)18(17)22(26)29/h2-11,16-19H,1H3,(H2,24,27)/t16-,17-,18-,19+/m1/s1
• InChIKey: YBESZCAPCMRYAJ-MKXGPGLRSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250142
• PubChem CID: 16398269

CALCULATED PROPERTIES

• Acid pKa: 12.36346
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.838421
• LogD (pH = 7.4): 1.8384163
• Log P: 1.838421
• Molar Refractivity: 111.8389 cm^3
• Polarizability: 42.219063 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