N-cyclopentyl-4-[(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: 201264
• Molecular Formular: C26H26N4O3
• Molecular Mass: 442.50964
• Monoisotopic Mass: 442.20049071
• SMILES: [C@@]12(N(C(=O)N(C2=O)c2ccc(C(=O)NC3CCCC3)cc2)CCc2c1[nH]c1c2cccc1)C
• Canonical SMILES: O=C(c1ccc(cc1)N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)NC1CCCC1
• InChI: InChI=1S/C26H26N4O3/c1-26-22-20(19-8-4-5-9-21(19)28-22)14-15-29(26)25(33)30(24(26)32)18-12-10-16(11-13-18)23(31)27-17-6-2-3-7-17/h4-5,8-13,17,28H,2-3,6-7,14-15H2,1H3,(H,27,31)/t26-/m0/s1
• InChIKey: HXLDEOXBWOAUCV-SANMLTNESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-4-[(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-cyclopentyl-4-[(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: 164257174
• PubChem CID: 6569713

CALCULATED PROPERTIES

• Acid pKa: 14.513807
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.511954
• LogD (pH = 7.4): 3.5119553
• Log P: 3.5119553
• Molar Refractivity: 124.3502 cm^3
• Polarizability: 48.415493 Å^3
• Polar Surface Area: 85.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds