N-(heptan-2-yl)-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: 202846
• Molecular Formular: C28H32N4O3
• Molecular Mass: 472.57868
• Monoisotopic Mass: 472.2474409
• SMILES: [C@]12(N(C(=O)N(C1=O)c1cc(C(=O)NC(CCCCC)C)ccc1)CCc1c2[nH]c2c1cccc2)C
• Canonical SMILES: CCCCCC(NC(=O)c1cccc(c1)N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)C
• InChI: InChI=1S/C28H32N4O3/c1-4-5-6-10-18(2)29-25(33)19-11-9-12-20(17-19)32-26(34)28(3)24-22(15-16-31(28)27(32)35)21-13-7-8-14-23(21)30-24/h7-9,11-14,17-18,30H,4-6,10,15-16H2,1-3H3,(H,29,33)/t18?,28-/m0/s1
• InChIKey: FIKUHVLJVBOTBQ-QGRUVSRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(heptan-2-yl)-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-(heptan-2-yl)-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: 164258756
• PubChem CID: 16400392

CALCULATED PROPERTIES

• Acid pKa: 14.468371
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.7868643
• LogD (pH = 7.4): 4.7868648
• Log P: 4.7868648
• Molar Refractivity: 135.4314 cm^3
• Polarizability: 52.830086 Å^3
• Polar Surface Area: 85.51 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds