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]-N-[4-(propan-2-yl)phenyl]benzamide

• ChemBase ID: 202675
• Molecular Formular: C30H28N4O3
• Molecular Mass: 492.56832
• Monoisotopic Mass: 492.21614078
• SMILES: [C@@]12(N(C(=O)N(C2=O)c2ccc(C(=O)Nc3ccc(cc3)C(C)C)cc2)CCc2c1[nH]c1c2cccc1)C
• Canonical SMILES: O=C(c1ccc(cc1)N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)Nc1ccc(cc1)C(C)C
• InChI: InChI=1S/C30H28N4O3/c1-18(2)19-8-12-21(13-9-19)31-27(35)20-10-14-22(15-11-20)34-28(36)30(3)26-24(16-17-33(30)29(34)37)23-6-4-5-7-25(23)32-26/h4-15,18,32H,16-17H2,1-3H3,(H,31,35)/t30-/m0/s1
• InChIKey: SFTQXNCMBBLBMC-PMERELPUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 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]-N-[4-(propan-2-yl)phenyl]benzamide
• IUPAC Traditional name: N-(4-isopropylphenyl)-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: 164258585
• PubChem CID: 16400294

CALCULATED PROPERTIES

• Acid pKa: 12.131604
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.419831
• LogD (pH = 7.4): 5.419823
• Log P: 5.419831
• Molar Refractivity: 143.6862 cm^3
• Polarizability: 55.168175 Å^3
• Polar Surface Area: 85.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds