N-(3-butoxypropyl)-2-[(15S)-12,14-dioxo-10-[4-(propan-2-yl)phenyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzamide

• ChemBase ID: 209393
• Molecular Formular: C36H40N4O4
• Molecular Mass: 592.7272
• Monoisotopic Mass: 592.30495578
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)C(C)C)[nH]c2c1cccc2)c1c(C(=O)NCCCOCCCC)cccc1
• Canonical SMILES: CCCCOCCCNC(=O)c1ccccc1N1C(=O)[C@H]2N(C1=O)C(c1ccc(cc1)C(C)C)c1c(C2)c2ccccc2[nH]1
• InChI: InChI=1S/C36H40N4O4/c1-4-5-20-44-21-10-19-37-34(41)27-12-7-9-14-30(27)40-35(42)31-22-28-26-11-6-8-13-29(26)38-32(28)33(39(31)36(40)43)25-17-15-24(16-18-25)23(2)3/h6-9,11-18,23,31,33,38H,4-5,10,19-22H2,1-3H3,(H,37,41)/t31-,33?/m0/s1
• InChIKey: FUYPFDQFEVTZDC-MOJIJOCKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-butoxypropyl)-2-[(15S)-12,14-dioxo-10-[4-(propan-2-yl)phenyl]-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-(4-isopropylphenyl)-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: 164265303
• PubChem CID: 16402755

CALCULATED PROPERTIES

• Acid pKa: 12.893433
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 6.09062
• LogD (pH = 7.4): 6.0906186
• Log P: 6.09062
• Molar Refractivity: 171.4798 cm^3
• Polarizability: 66.72606 Å^3
• Polar Surface Area: 94.74 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds