3-[(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: 202286
• Molecular Formular: C30H28N4O3
• Molecular Mass: 492.56832
• Monoisotopic Mass: 492.21614078
• SMILES: [C@]12(N(C(=O)N(C1=O)c1cc(C(=O)NCCCc3ccccc3)ccc1)CCc1c2[nH]c2c1cccc2)C
• Canonical SMILES: O=C(c1cccc(c1)N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)NCCCc1ccccc1
• InChI: InChI=1S/C30H28N4O3/c1-30-26-24(23-14-5-6-15-25(23)32-26)16-18-33(30)29(37)34(28(30)36)22-13-7-12-21(19-22)27(35)31-17-8-11-20-9-3-2-4-10-20/h2-7,9-10,12-15,19,32H,8,11,16-18H2,1H3,(H,31,35)/t30-/m0/s1
• InChIKey: SBELLTNWYHXOCW-PMERELPUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(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: 3-[(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: 164258196
• PubChem CID: 6570419

CALCULATED PROPERTIES

• Acid pKa: 14.395372
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.614956
• LogD (pH = 7.4): 4.6149564
• Log P: 4.6149564
• Molar Refractivity: 141.9056 cm^3
• Polarizability: 55.063633 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