N-(2-methoxyethyl)-4-[(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: 213037
• 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)c1ccc(C(=O)NCCOC)cc1
• Canonical SMILES: COCCNC(=O)c1ccc(cc1)N1C(=O)[C@H]2N(C1=O)C(c1ccc(cc1)C)c1c(C2)c2ccccc2[nH]1
• InChI: InChI=1S/C30H28N4O4/c1-18-7-9-19(10-8-18)27-26-23(22-5-3-4-6-24(22)32-26)17-25-29(36)33(30(37)34(25)27)21-13-11-20(12-14-21)28(35)31-15-16-38-2/h3-14,25,27,32H,15-17H2,1-2H3,(H,31,35)/t25-,27?/m0/s1
• InChIKey: VURUQLHEHRDZCV-PVCWFJFTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methoxyethyl)-4-[(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)-4-[(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: 164268947
• PubChem CID: 16404814

CALCULATED PROPERTIES

• Acid pKa: 12.91562
• 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: 55.66807 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