N-[3-[8-[3-[[4-oxo-4-(quinolin-8-ylamino)butanoyl]amino]propylamino]octylamino]propyl]-N'-quinolin-8-ylbutanediamide;bis(2,2,2-trifluoroacetic acid)

C44H56F6N8O8 — CID 164611253

IUPACN-[3-[8-[3-[[4-oxo-4-(quinolin-8-ylamino)butanoyl]amino]propylamino]octylamino]propyl]-N'-quinolin-8-ylbutanediamide;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(CCC(=O)Nc1cccc2cccnc12)NCCCNCCCCCCCCNCCCNC(=O)CCC(=O)Nc1cccc2cccnc12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C40H54N8O4.2C2HF3O2/c49-35(19-21-37(51)47-33-17-7-13-31-15-9-27-45-39(31)33)43-29-11-25-41-23-5-3-1-2-4-6-24-42-26-12-30-44-36(50)20-22-38(52)48-34-18-8-14-32-16-10-28-46-40(32)34;2*3-2(4,5)1(6)7/h7-10,13-18,27-28,41-42H,1-6,11-12,19-26,29-30H2,(H,43,49)(H,44,50)(H,47,51)(H,48,52);2*(H,6,7)
InChIKeyIKNUYBDMFLDBAO-UHFFFAOYSA-N
MW938.97 g/mol
LogP6.72
Rot. Bonds25

About N-[3-[8-[3-[[4-oxo-4-(quinolin-8-ylamino)butanoyl]amino]propylamino]octylamino]propyl]-N'-quinolin-8-ylbutanediamide;bis(2,2,2-trifluoroacetic acid)

N-[3-[8-[3-[[4-oxo-4-(quinolin-8-ylamino)butanoyl]amino]propylamino]octylamino]propyl]-N'-quinolin-8-ylbutanediamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 164611253) has the molecular formula C44H56F6N8O8 and a molecular weight of 938.97 g/mol. Its IUPAC name is N-[3-[8-[3-[[4-oxo-4-(quinolin-8-ylamino)butanoyl]amino]propylamino]octylamino]propyl]-N'-quinolin-8-ylbutanediamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-[3-[8-[3-[[4-oxo-4-(quinolin-8-ylamino)butanoyl]amino]propylamino]octylamino]propyl]-N'-quinolin-8-ylbutanediamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID164611253
Molecular FormulaC44H56F6N8O8
Molecular Weight938.97 g/mol
Exact Mass938.41
IUPAC NameN-[3-[8-[3-[[4-oxo-4-(quinolin-8-ylamino)butanoyl]amino]propylamino]octylamino]propyl]-N'-quinolin-8-ylbutanediamide;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(CCC(=O)Nc1cccc2cccnc12)NCCCNCCCCCCCCNCCCNC(=O)CCC(=O)Nc1cccc2cccnc12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C40H54N8O4.2C2HF3O2/c49-35(19-21-37(51)47-33-17-7-13-31-15-9-27-45-39(31)33)43-29-11-25-41-23-5-3-1-2-4-6-24-42-26-12-30-44-36(50)20-22-38(52)48-34-18-8-14-32-16-10-28-46-40(32)34;2*3-2(4,5)1(6)7/h7-10,13-18,27-28,41-42H,1-6,11-12,19-26,29-30H2,(H,43,49)(H,44,50)(H,47,51)(H,48,52);2*(H,6,7)
InChIKeyIKNUYBDMFLDBAO-UHFFFAOYSA-N
XLogP6.72
TPSA240.84 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds25
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500938.97
LogP ≤ 56.72
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[3-[8-[3-[[4-oxo-4-(quinolin-8-ylamino)butanoyl]amino]propylamino]octylamino]propyl]-N'-quinolin-8-ylbutanediamide;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[8-[3-[[4-oxo-4-(quinolin-8-ylamino)butanoyl]amino]propylamino]octylamino]propyl]-N'-quinolin-8-ylbutanediamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-[3-[8-[3-[[4-oxo-4-(quinolin-8-ylamino)butanoyl]amino]propylamino]octylamino]propyl]-N'-quinolin-8-ylbutanediamide;bis(2,2,2-trifluoroacetic acid) (CID 164611253) is N-[3-[8-[3-[[4-oxo-4-(quinolin-8-ylamino)butanoyl]amino]propylamino]octylamino]propyl]-N'-quinolin-8-ylbutanediamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-[3-[8-[3-[[4-oxo-4-(quinolin-8-ylamino)butanoyl]amino]propylamino]octylamino]propyl]-N'-quinolin-8-ylbutanediamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-[3-[8-[3-[[4-oxo-4-(quinolin-8-ylamino)butanoyl]amino]propylamino]octylamino]propyl]-N'-quinolin-8-ylbutanediamide;bis(2,2,2-trifluoroacetic acid) is O=C(CCC(=O)Nc1cccc2cccnc12)NCCCNCCCCCCCCNCCCNC(=O)CCC(=O)Nc1cccc2cccnc12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N-[3-[8-[3-[[4-oxo-4-(quinolin-8-ylamino)butanoyl]amino]propylamino]octylamino]propyl]-N'-quinolin-8-ylbutanediamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is IKNUYBDMFLDBAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H54N8O4.2C2HF3O2/c49-35(19-21-37(51)47-33-17-7-13-31-15-9-27-45-39(31)33)43-29-11-25-41-23-5-3-1-2-4-6-24-42-26-12-30-44-36(50)20-22-38(52)48-34-18-8-14-32-16-10-28-46-40(32)34;2*3-2(4,5)1(6)7/h7-10,13-18,27-28,41-42H,1-6,11-12,19-26,29-30H2,(H,43,49)(H,44,50)(H,47,51)(H,48,52);2*(H,6,7).
What are the key properties of N-[3-[8-[3-[[4-oxo-4-(quinolin-8-ylamino)butanoyl]amino]propylamino]octylamino]propyl]-N'-quinolin-8-ylbutanediamide;bis(2,2,2-trifluoroacetic acid)?
N-[3-[8-[3-[[4-oxo-4-(quinolin-8-ylamino)butanoyl]amino]propylamino]octylamino]propyl]-N'-quinolin-8-ylbutanediamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 938.97 g/mol, XLogP of 6.72, 25 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[8-[3-[[4-oxo-4-(quinolin-8-ylamino)butanoyl]amino]propylamino]octylamino]propyl]-N'-quinolin-8-ylbutanediamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 164611253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).