N-[3-(dibutylamino)propyl]-3-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl]benzamide

• ChemBase ID: 203897
• Molecular Formular: C32H41N5O3
• Molecular Mass: 543.69964
• Monoisotopic Mass: 543.3209402
• SMILES: [C@]12(N(C(=O)N(C1=O)c1cc(C(=O)NCCCN(CCCC)CCCC)ccc1)CCc1c2[nH]c2c1cccc2)C
• Canonical SMILES: CCCCN(CCCC)CCCNC(=O)c1cccc(c1)N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3
• InChI: InChI=1S/C32H41N5O3/c1-4-6-18-35(19-7-5-2)20-11-17-33-29(38)23-12-10-13-24(22-23)37-30(39)32(3)28-26(16-21-36(32)31(37)40)25-14-8-9-15-27(25)34-28/h8-10,12-15,22,34H,4-7,11,16-21H2,1-3H3,(H,33,38)/t32-/m0/s1
• InChIKey: DTOOQGWHNXOUHN-YTTGMZPUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(dibutylamino)propyl]-3-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraen-4-yl]benzamide
• IUPAC Traditional name: N-[3-(dibutylamino)propyl]-3-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraen-4-yl]benzamide

Database IDs

• PubChem SID: 164259807
• PubChem CID: 16400992

CALCULATED PROPERTIES

• Acid pKa: 14.395025
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4012069
• LogD (pH = 7.4): 2.0391092
• Log P: 4.8836555
• Molar Refractivity: 158.5687 cm^3
• Polarizability: 61.729065 Å^3
• Polar Surface Area: 88.75 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds