N-(butan-2-yl)-2-[(15S)-12,14-dioxo-10-phenyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzamide

• ChemBase ID: 211065
• Molecular Formular: C30H28N4O3
• Molecular Mass: 492.56832
• Monoisotopic Mass: 492.21614078
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccccc2)[nH]c2c1cccc2)c1c(C(=O)NC(CC)C)cccc1
• Canonical SMILES: CCC(NC(=O)c1ccccc1N1C(=O)[C@H]2N(C1=O)C(c1ccccc1)c1c(C2)c2ccccc2[nH]1)C
• InChI: InChI=1S/C30H28N4O3/c1-3-18(2)31-28(35)21-14-8-10-16-24(21)34-29(36)25-17-22-20-13-7-9-15-23(20)32-26(22)27(33(25)30(34)37)19-11-5-4-6-12-19/h4-16,18,25,27,32H,3,17H2,1-2H3,(H,31,35)/t18?,25-,27?/m0/s1
• InChIKey: ZZCCEZNRXCPJOI-DYDBGPTBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(butan-2-yl)-2-[(15S)-12,14-dioxo-10-phenyl-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraen-13-yl]benzamide
• IUPAC Traditional name: 2-[(15S)-12,14-dioxo-10-phenyl-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-(sec-butyl)benzamide

Database IDs

• PubChem SID: 164266975
• PubChem CID: 16403640

CALCULATED PROPERTIES

• Acid pKa: 12.899117
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.8046327
• LogD (pH = 7.4): 4.8046317
• Log P: 4.804633
• Molar Refractivity: 141.1979 cm^3
• Polarizability: 55.06313 Å^3
• Polar Surface Area: 85.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds