(2E)-N-(4-butoxyphenyl)-2-{[(8S)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]imino}acetamide

• ChemBase ID: 204296
• Molecular Formular: C26H27N5O4
• Molecular Mass: 473.52368
• Monoisotopic Mass: 473.20630437
• SMILES: N12[C@H](C(=O)N(CC1=O)/N=C/C(=O)Nc1ccc(cc1)OCCCC)Cc1c([nH]c3c1cccc3)C2
• Canonical SMILES: CCCCOc1ccc(cc1)NC(=O)/C=N/N1CC(=O)N2[C@H](C1=O)Cc1c(C2)[nH]c2c1cccc2
• InChI: InChI=1S/C26H27N5O4/c1-2-3-12-35-18-10-8-17(9-11-18)28-24(32)14-27-31-16-25(33)30-15-22-20(13-23(30)26(31)34)19-6-4-5-7-21(19)29-22/h4-11,14,23,29H,2-3,12-13,15-16H2,1H3,(H,28,32)/b27-14+/t23-/m0/s1
• InChIKey: NWVCXWGXWLWJIN-HEMYWOPUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-N-(4-butoxyphenyl)-2-{[(8S)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraen-6-yl]imino}acetamide
• IUPAC Traditional name: (2E)-N-(4-butoxyphenyl)-2-{[(8S)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraen-6-yl]imino}acetamide

Database IDs

• PubChem SID: 164260206
• PubChem CID: 16401105

CALCULATED PROPERTIES

• Acid pKa: 13.484804
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.9285457
• LogD (pH = 7.4): 2.9285455
• Log P: 2.9285457
• Molar Refractivity: 131.7064 cm^3
• Polarizability: 50.778828 Å^3
• Polar Surface Area: 107.1 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds