N-[2-(cyclohex-1-en-1-yl)ethyl]-2-[(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: 203742
• Molecular Formular: C29H30N4O3
• Molecular Mass: 482.5735
• Monoisotopic Mass: 482.23179084
• SMILES: N1(C(=O)N2[C@](C1=O)(c1c(c3c([nH]1)cccc3)CC2)C)c1c(C(=O)NCCC2=CCCCC2)cccc1
• Canonical SMILES: O=C(c1ccccc1N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)NCCC1=CCCCC1
• InChI: InChI=1S/C29H30N4O3/c1-29-25-21(20-11-5-7-13-23(20)31-25)16-18-32(29)28(36)33(27(29)35)24-14-8-6-12-22(24)26(34)30-17-15-19-9-3-2-4-10-19/h5-9,11-14,31H,2-4,10,15-18H2,1H3,(H,30,34)/t29-/m0/s1
• InChIKey: NWQHUOHAWSYDSB-LJAQVGFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(cyclohex-1-en-1-yl)ethyl]-2-[(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-[2-(cyclohex-1-en-1-yl)ethyl]-2-[(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: 164259652
• PubChem CID: 6571371

CALCULATED PROPERTIES

• Acid pKa: 14.057134
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.232572
• LogD (pH = 7.4): 4.232572
• Log P: 4.232572
• Molar Refractivity: 139.21 cm^3
• Polarizability: 53.704525 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