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

• ChemBase ID: 211363
• Molecular Formular: C30H28N4O4
• Molecular Mass: 508.56772
• Monoisotopic Mass: 508.2110554
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)C)[nH]c2c1cccc2)c1c(C(=O)NCCOC)cccc1
• Canonical SMILES: COCCNC(=O)c1ccccc1N1C(=O)[C@H]2N(C1=O)C(c1ccc(cc1)C)c1c(C2)c2ccccc2[nH]1
• InChI: InChI=1S/C30H28N4O4/c1-18-11-13-19(14-12-18)27-26-22(20-7-3-5-9-23(20)32-26)17-25-29(36)34(30(37)33(25)27)24-10-6-4-8-21(24)28(35)31-15-16-38-2/h3-14,25,27,32H,15-17H2,1-2H3,(H,31,35)/t25-,27?/m0/s1
• InChIKey: WACGQVCRCXCDFC-PVCWFJFTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methoxyethyl)-2-[(15S)-10-(4-methylphenyl)-12,14-dioxo-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: N-(2-methoxyethyl)-2-[(15S)-10-(4-methylphenyl)-12,14-dioxo-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

Database IDs

• PubChem SID: 164267273
• PubChem CID: 16403824

CALCULATED PROPERTIES

• Acid pKa: 12.891538
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.9751735
• LogD (pH = 7.4): 3.9751723
• Log P: 3.9751735
• Molar Refractivity: 143.5912 cm^3
• Polarizability: 55.67038 Å^3
• Polar Surface Area: 94.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds