2-[(2S)-12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl]-N-(3-phenylpropyl)benzamide

• ChemBase ID: 206186
• Molecular Formular: C31H30N4O4
• Molecular Mass: 522.5943
• Monoisotopic Mass: 522.22670546
• SMILES: N1(C(=O)N2[C@](C1=O)(c1c(c3c([nH]1)ccc(c3)OC)CC2)C)c1c(C(=O)NCCCc2ccccc2)cccc1
• Canonical SMILES: COc1ccc2c(c1)c1CCN3[C@](c1[nH]2)(C)C(=O)N(C3=O)c1ccccc1C(=O)NCCCc1ccccc1
• InChI: InChI=1S/C31H30N4O4/c1-31-27-22(24-19-21(39-2)14-15-25(24)33-27)16-18-34(31)30(38)35(29(31)37)26-13-7-6-12-23(26)28(36)32-17-8-11-20-9-4-3-5-10-20/h3-7,9-10,12-15,19,33H,8,11,16-18H2,1-2H3,(H,32,36)/t31-/m0/s1
• InChIKey: MUQWUPNCTQWMCT-HKBQPEDESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2S)-12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraen-4-yl]-N-(3-phenylpropyl)benzamide
• IUPAC Traditional name: 2-[(2S)-12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraen-4-yl]-N-(3-phenylpropyl)benzamide

Database IDs

• PubChem SID: 164262096
• PubChem CID: 6576604

CALCULATED PROPERTIES

• Acid pKa: 14.088021
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.457285
• LogD (pH = 7.4): 4.457285
• Log P: 4.457285
• Molar Refractivity: 148.3688 cm^3
• Polarizability: 57.576153 Å^3
• Polar Surface Area: 94.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds