(2E)-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}-N-[2-(4-methoxyphenyl)ethyl]acetamide

• ChemBase ID: 198507
• Molecular Formular: C25H25N5O4
• Molecular Mass: 459.4971
• Monoisotopic Mass: 459.19065431
• SMILES: N12[C@H](C(=O)N(CC1=O)/N=C/C(=O)NCCc1ccc(cc1)OC)Cc1c([nH]c3c1cccc3)C2
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)/C=N/N1CC(=O)N2[C@H](C1=O)Cc1c(C2)[nH]c2c1cccc2
• InChI: InChI=1S/C25H25N5O4/c1-34-17-8-6-16(7-9-17)10-11-26-23(31)13-27-30-15-24(32)29-14-21-19(12-22(29)25(30)33)18-4-2-3-5-20(18)28-21/h2-9,13,22,28H,10-12,14-15H2,1H3,(H,26,31)/b27-13+/t22-/m0/s1
• InChIKey: YBHRZTOJJKFLEW-IQFHQVDXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-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}-N-[2-(4-methoxyphenyl)ethyl]acetamide
• IUPAC Traditional name: (2E)-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}-N-[2-(4-methoxyphenyl)ethyl]acetamide

Database IDs

• PubChem SID: 164254417
• PubChem CID: 9560541

CALCULATED PROPERTIES

• Acid pKa: 14.69379
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6002125
• LogD (pH = 7.4): 1.6002126
• Log P: 1.6002126
• Molar Refractivity: 125.642 cm^3
• Polarizability: 48.950794 Å^3
• Polar Surface Area: 107.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds