N-(furan-2-ylmethyl)-4-[(15S)-10-(3-methoxyphenyl)-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: 213972
• Molecular Formular: C32H26N4O5
• Molecular Mass: 546.57264
• Monoisotopic Mass: 546.19031995
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2cc(OC)ccc2)[nH]c2c1cccc2)c1ccc(C(=O)NCc2occc2)cc1
• Canonical SMILES: COc1cccc(c1)C1N2C(=O)N(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)c1ccc(cc1)C(=O)NCc1ccco1
• InChI: InChI=1S/C32H26N4O5/c1-40-22-7-4-6-20(16-22)29-28-25(24-9-2-3-10-26(24)34-28)17-27-31(38)35(32(39)36(27)29)21-13-11-19(12-14-21)30(37)33-18-23-8-5-15-41-23/h2-16,27,29,34H,17-18H2,1H3,(H,33,37)/t27-,29?/m0/s1
• InChIKey: SWEIXYKSMCJBLG-BVOOQYFDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)-4-[(15S)-10-(3-methoxyphenyl)-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)-4-[(15S)-10-(3-methoxyphenyl)-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: 164269882
• PubChem CID: 16405240

CALCULATED PROPERTIES

• Acid pKa: 12.909291
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.135776
• LogD (pH = 7.4): 4.1357746
• Log P: 4.135776
• Molar Refractivity: 150.9732 cm^3
• Polarizability: 58.502518 Å^3
• Polar Surface Area: 107.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds