N-(3-butoxypropyl)-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: 215384
• Molecular Formular: C34H36N4O5
• Molecular Mass: 580.67344
• Monoisotopic Mass: 580.26857027
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2cc(OC)ccc2)[nH]c2c1cccc2)c1ccc(C(=O)NCCCOCCCC)cc1
• Canonical SMILES: CCCCOCCCNC(=O)c1ccc(cc1)N1C(=O)[C@H]2N(C1=O)C(c1cccc(c1)OC)c1c(C2)c2ccccc2[nH]1
• InChI: InChI=1S/C34H36N4O5/c1-3-4-18-43-19-8-17-35-32(39)22-13-15-24(16-14-22)37-33(40)29-21-27-26-11-5-6-12-28(26)36-30(27)31(38(29)34(37)41)23-9-7-10-25(20-23)42-2/h5-7,9-16,20,29,31,36H,3-4,8,17-19,21H2,1-2H3,(H,35,39)/t29-,31?/m0/s1
• InChIKey: ZXHVJFBRSWLLIO-QHSFNAQHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-butoxypropyl)-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-(3-butoxypropyl)-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: 164271294
• PubChem CID: 16405983

CALCULATED PROPERTIES

• Acid pKa: 12.916284
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.687939
• LogD (pH = 7.4): 4.687938
• Log P: 4.6879396
• Molar Refractivity: 163.7522 cm^3
• Polarizability: 63.78738 Å^3
• Polar Surface Area: 103.97 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds