N-heptyl-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]benzamide

• ChemBase ID: 202692
• Molecular Formular: C28H32N4O3
• Molecular Mass: 472.57868
• Monoisotopic Mass: 472.2474409
• SMILES: [C@]12(N(C(=O)N(C1=O)c1cc(C(=O)NCCCCCCC)ccc1)CCc1c2[nH]c2c1cccc2)C
• Canonical SMILES: CCCCCCCNC(=O)c1cccc(c1)N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3
• InChI: InChI=1S/C28H32N4O3/c1-3-4-5-6-9-16-29-25(33)19-11-10-12-20(18-19)32-26(34)28(2)24-22(15-17-31(28)27(32)35)21-13-7-8-14-23(21)30-24/h7-8,10-14,18,30H,3-6,9,15-17H2,1-2H3,(H,29,33)/t28-/m0/s1
• InChIKey: IDQYKQGWGRJXIJ-NDEPHWFRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-heptyl-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]benzamide
• IUPAC Traditional name: N-heptyl-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]benzamide

Database IDs

• PubChem SID: 164258602
• PubChem CID: 16400302

CALCULATED PROPERTIES

• Acid pKa: 14.395491
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.814858
• LogD (pH = 7.4): 4.8148584
• Log P: 4.8148584
• Molar Refractivity: 135.6136 cm^3
• Polarizability: 52.830116 Å^3
• Polar Surface Area: 85.51 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds