N-(3-butoxypropyl)-2-[(15S)-10-(3-chlorophenyl)-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: 215522
• Molecular Formular: C33H33ClN4O4
• Molecular Mass: 585.09252
• Monoisotopic Mass: 584.21903324
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2cc(Cl)ccc2)[nH]c2c1cccc2)c1c(C(=O)NCCCOCCCC)cccc1
• Canonical SMILES: CCCCOCCCNC(=O)c1ccccc1N1C(=O)[C@H]2N(C1=O)C(c1cccc(c1)Cl)c1c(C2)c2ccccc2[nH]1
• InChI: InChI=1S/C33H33ClN4O4/c1-2-3-17-42-18-9-16-35-31(39)24-13-5-7-15-27(24)38-32(40)28-20-25-23-12-4-6-14-26(23)36-29(25)30(37(28)33(38)41)21-10-8-11-22(34)19-21/h4-8,10-15,19,28,30,36H,2-3,9,16-18,20H2,1H3,(H,35,39)/t28-,30?/m0/s1
• InChIKey: NAUKOAGBQRDDKX-MBCWZBCWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-butoxypropyl)-2-[(15S)-10-(3-chlorophenyl)-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)-2-[(15S)-10-(3-chlorophenyl)-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: 164271432
• PubChem CID: 16406101

CALCULATED PROPERTIES

• Acid pKa: 12.893429
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 5.4496555
• LogD (pH = 7.4): 5.449654
• Log P: 5.4496555
• Molar Refractivity: 162.0938 cm^3
• Polarizability: 63.13478 Å^3
• Polar Surface Area: 94.74 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds