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-(6-methylheptan-2-yl)benzamide

• ChemBase ID: 202981
• Molecular Formular: C29H34N4O3
• Molecular Mass: 486.60526
• Monoisotopic Mass: 486.26309097
• SMILES: [C@]12(N(C(=O)N(C1=O)c1cc(C(=O)NC(CCCC(C)C)C)ccc1)CCc1c2[nH]c2c1cccc2)C
• Canonical SMILES: CC(CCCC(NC(=O)c1cccc(c1)N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)C)C
• InChI: InChI=1S/C29H34N4O3/c1-18(2)9-7-10-19(3)30-26(34)20-11-8-12-21(17-20)33-27(35)29(4)25-23(15-16-32(29)28(33)36)22-13-5-6-14-24(22)31-25/h5-6,8,11-14,17-19,31H,7,9-10,15-16H2,1-4H3,(H,30,34)/t19?,29-/m0/s1
• InChIKey: QWAVXMZABCWTOS-NEFVBLPJSA-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-(6-methylheptan-2-yl)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-(6-methylheptan-2-yl)benzamide

Database IDs

• PubChem SID: 164258891
• PubChem CID: 16400467

CALCULATED PROPERTIES

• Acid pKa: 14.468371
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.0738835
• LogD (pH = 7.4): 5.073884
• Log P: 5.073884
• Molar Refractivity: 139.98 cm^3
• Polarizability: 54.673157 Å^3
• Polar Surface Area: 85.51 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds