2-[(2S)-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: 203906
• Molecular Formular: C30H28N4O3
• Molecular Mass: 492.56832
• Monoisotopic Mass: 492.21614078
• SMILES: N1(C(=O)N2[C@](C1=O)(c1c(c3c([nH]1)cccc3)CC2)C)c1c(C(=O)NCCCc2ccccc2)cccc1
• Canonical SMILES: O=C(c1ccccc1N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)NCCCc1ccccc1
• InChI: InChI=1S/C30H28N4O3/c1-30-26-22(21-13-5-7-15-24(21)32-26)17-19-33(30)29(37)34(28(30)36)25-16-8-6-14-23(25)27(35)31-18-9-12-20-10-3-2-4-11-20/h2-8,10-11,13-16,32H,9,12,17-19H2,1H3,(H,31,35)/t30-/m0/s1
• InChIKey: AHPKAAIXORXISZ-PMERELPUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2S)-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)-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: 164259816
• PubChem CID: 6571490

CALCULATED PROPERTIES

• Acid pKa: 14.060903
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.6149564
• LogD (pH = 7.4): 4.6149564
• Log P: 4.6149564
• Molar Refractivity: 141.9056 cm^3
• Polarizability: 55.06603 Å^3
• Polar Surface Area: 85.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds