methyl 4-[(15S)-13-benzyl-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-10-yl]benzoate

• ChemBase ID: 195881
• Molecular Formular: C28H23N3O4
• Molecular Mass: 465.49992
• Monoisotopic Mass: 465.16885623
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(C(=O)OC)cc2)[nH]c2c1cccc2)Cc1ccccc1
• Canonical SMILES: COC(=O)c1ccc(cc1)C1N2[C@@H](Cc3c1[nH]c1c3cccc1)C(=O)N(C2=O)Cc1ccccc1
• InChI: InChI=1S/C28H23N3O4/c1-35-27(33)19-13-11-18(12-14-19)25-24-21(20-9-5-6-10-22(20)29-24)15-23-26(32)30(28(34)31(23)25)16-17-7-3-2-4-8-17/h2-14,23,25,29H,15-16H2,1H3/t23-,25?/m0/s1
• InChIKey: WHDUCNLAEBSWIC-LFQPHHBNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[(15S)-13-benzyl-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-10-yl]benzoate
• IUPAC Traditional name: methyl 4-[(15S)-13-benzyl-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-10-yl]benzoate

Database IDs

• PubChem SID: 164251791
• PubChem CID: 16398676

CALCULATED PROPERTIES

• Acid pKa: 14.65984
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.504403
• LogD (pH = 7.4): 4.504403
• Log P: 4.504403
• Molar Refractivity: 130.3917 cm^3
• Polarizability: 51.133476 Å^3
• Polar Surface Area: 82.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds