N-(furan-2-ylmethyl)-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: 211345
• Molecular Formular: C32H26N4O4
• Molecular Mass: 530.57324
• Monoisotopic Mass: 530.19540533
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)C)[nH]c2c1cccc2)c1ccc(C(=O)NCc2occc2)cc1
• Canonical SMILES: Cc1ccc(cc1)C1N2C(=O)N(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)c1ccc(cc1)C(=O)NCc1ccco1
• InChI: InChI=1S/C32H26N4O4/c1-19-8-10-20(11-9-19)29-28-25(24-6-2-3-7-26(24)34-28)17-27-31(38)35(32(39)36(27)29)22-14-12-21(13-15-22)30(37)33-18-23-5-4-16-40-23/h2-16,27,29,34H,17-18H2,1H3,(H,33,37)/t27-,29?/m0/s1
• InChIKey: OSZMGOZJBGZZLH-BVOOQYFDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)-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-(furan-2-ylmethyl)-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: 164267255
• PubChem CID: 16403813

CALCULATED PROPERTIES

• Acid pKa: 12.909299
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.8068686
• LogD (pH = 7.4): 4.8068676
• Log P: 4.806869
• Molar Refractivity: 149.5512 cm^3
• Polarizability: 57.748478 Å^3
• Polar Surface Area: 98.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds