N-(furan-2-ylmethyl)-2-[(15S)-10-methyl-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: 211501
• Molecular Formular: C26H22N4O4
• Molecular Mass: 454.47728
• Monoisotopic Mass: 454.1641052
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c([nH]c3c1cccc3)C2C)c1c(C(=O)NCc2occc2)cccc1
• Canonical SMILES: O=C(c1ccccc1N1C(=O)[C@H]2N(C1=O)C(C)c1c(C2)c2ccccc2[nH]1)NCc1ccco1
• InChI: InChI=1S/C26H22N4O4/c1-15-23-19(17-8-2-4-10-20(17)28-23)13-22-25(32)30(26(33)29(15)22)21-11-5-3-9-18(21)24(31)27-14-16-7-6-12-34-16/h2-12,15,22,28H,13-14H2,1H3,(H,27,31)/t15?,22-/m0/s1
• InChIKey: KQFSFRDYQCJTNU-CEISFSOZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)-2-[(15S)-10-methyl-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-(furan-2-ylmethyl)-2-[(15S)-10-methyl-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: 164267411
• PubChem CID: 16403900

CALCULATED PROPERTIES

• Acid pKa: 12.898059
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.9257822
• LogD (pH = 7.4): 2.925781
• Log P: 2.9257822
• Molar Refractivity: 124.646 cm^3
• Polarizability: 48.241714 Å^3
• Polar Surface Area: 98.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds