2-[(15S)-10-(3-methylphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoic acid

• ChemBase ID: 204676
• Molecular Formular: C27H21N3O4
• Molecular Mass: 451.47334
• Monoisotopic Mass: 451.15320617
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2cc(ccc2)C)[nH]c2c1cccc2)c1c(C(=O)O)cccc1
• Canonical SMILES: Cc1cccc(c1)C1N2[C@@H](Cc3c1[nH]c1c3cccc1)C(=O)N(C2=O)c1ccccc1C(=O)O
• InChI: InChI=1S/C27H21N3O4/c1-15-7-6-8-16(13-15)24-23-19(17-9-2-4-11-20(17)28-23)14-22-25(31)30(27(34)29(22)24)21-12-5-3-10-18(21)26(32)33/h2-13,22,24,28H,14H2,1H3,(H,32,33)/t22-,24?/m0/s1
• InChIKey: ICEJIDFPILKNOG-OWJIYDKWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(15S)-10-(3-methylphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoic acid
• IUPAC Traditional name: 2-[(15S)-10-(3-methylphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoic acid

Database IDs

• PubChem SID: 164260586
• PubChem CID: 16401187

CALCULATED PROPERTIES

• Acid pKa: 3.319309
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4409
• LogD (pH = 7.4): 1.1834753
• Log P: 4.605416
• Molar Refractivity: 125.8288 cm^3
• Polarizability: 48.944866 Å^3
• Polar Surface Area: 93.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds