N-[3-[6-[3-[[4-oxo-4-(quinolin-8-ylamino)butanoyl]amino]propylamino]hexylamino]propyl]-N'-quinolin-8-ylbutanediamide;bis(2,2,2-trifluoroacetic acid)

C42H52F6N8O8 — CID 164625007

IUPACN-[3-[6-[3-[[4-oxo-4-(quinolin-8-ylamino)butanoyl]amino]propylamino]hexylamino]propyl]-N'-quinolin-8-ylbutanediamide;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(CCC(=O)Nc1cccc2cccnc12)NCCCNCCCCCCNCCCNC(=O)CCC(=O)Nc1cccc2cccnc12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C38H50N8O4.2C2HF3O2/c47-33(17-19-35(49)45-31-15-5-11-29-13-7-25-43-37(29)31)41-27-9-23-39-21-3-1-2-4-22-40-24-10-28-42-34(48)18-20-36(50)46-32-16-6-12-30-14-8-26-44-38(30)32;2*3-2(4,5)1(6)7/h5-8,11-16,25-26,39-40H,1-4,9-10,17-24,27-28H2,(H,41,47)(H,42,48)(H,45,49)(H,46,50);2*(H,6,7)
InChIKeyKMNLVWRUXUUPEY-UHFFFAOYSA-N
MW910.91 g/mol
LogP5.94
Rot. Bonds23

About N-[3-[6-[3-[[4-oxo-4-(quinolin-8-ylamino)butanoyl]amino]propylamino]hexylamino]propyl]-N'-quinolin-8-ylbutanediamide;bis(2,2,2-trifluoroacetic acid)

N-[3-[6-[3-[[4-oxo-4-(quinolin-8-ylamino)butanoyl]amino]propylamino]hexylamino]propyl]-N'-quinolin-8-ylbutanediamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 164625007) has the molecular formula C42H52F6N8O8 and a molecular weight of 910.91 g/mol. Its IUPAC name is N-[3-[6-[3-[[4-oxo-4-(quinolin-8-ylamino)butanoyl]amino]propylamino]hexylamino]propyl]-N'-quinolin-8-ylbutanediamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-[3-[6-[3-[[4-oxo-4-(quinolin-8-ylamino)butanoyl]amino]propylamino]hexylamino]propyl]-N'-quinolin-8-ylbutanediamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID164625007
Molecular FormulaC42H52F6N8O8
Molecular Weight910.91 g/mol
Exact Mass910.38
IUPAC NameN-[3-[6-[3-[[4-oxo-4-(quinolin-8-ylamino)butanoyl]amino]propylamino]hexylamino]propyl]-N'-quinolin-8-ylbutanediamide;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(CCC(=O)Nc1cccc2cccnc12)NCCCNCCCCCCNCCCNC(=O)CCC(=O)Nc1cccc2cccnc12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C38H50N8O4.2C2HF3O2/c47-33(17-19-35(49)45-31-15-5-11-29-13-7-25-43-37(29)31)41-27-9-23-39-21-3-1-2-4-22-40-24-10-28-42-34(48)18-20-36(50)46-32-16-6-12-30-14-8-26-44-38(30)32;2*3-2(4,5)1(6)7/h5-8,11-16,25-26,39-40H,1-4,9-10,17-24,27-28H2,(H,41,47)(H,42,48)(H,45,49)(H,46,50);2*(H,6,7)
InChIKeyKMNLVWRUXUUPEY-UHFFFAOYSA-N
XLogP5.94
TPSA240.84 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds23
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500910.91
LogP ≤ 55.94
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[6-[3-[[4-oxo-4-(quinolin-8-ylamino)butanoyl]amino]propylamino]hexylamino]propyl]-N'-quinolin-8-ylbutanediamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-[3-[6-[3-[[4-oxo-4-(quinolin-8-ylamino)butanoyl]amino]propylamino]hexylamino]propyl]-N'-quinolin-8-ylbutanediamide;bis(2,2,2-trifluoroacetic acid) (CID 164625007) is N-[3-[6-[3-[[4-oxo-4-(quinolin-8-ylamino)butanoyl]amino]propylamino]hexylamino]propyl]-N'-quinolin-8-ylbutanediamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-[3-[6-[3-[[4-oxo-4-(quinolin-8-ylamino)butanoyl]amino]propylamino]hexylamino]propyl]-N'-quinolin-8-ylbutanediamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-[3-[6-[3-[[4-oxo-4-(quinolin-8-ylamino)butanoyl]amino]propylamino]hexylamino]propyl]-N'-quinolin-8-ylbutanediamide;bis(2,2,2-trifluoroacetic acid) is O=C(CCC(=O)Nc1cccc2cccnc12)NCCCNCCCCCCNCCCNC(=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-[6-[3-[[4-oxo-4-(quinolin-8-ylamino)butanoyl]amino]propylamino]hexylamino]propyl]-N'-quinolin-8-ylbutanediamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is KMNLVWRUXUUPEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H50N8O4.2C2HF3O2/c47-33(17-19-35(49)45-31-15-5-11-29-13-7-25-43-37(29)31)41-27-9-23-39-21-3-1-2-4-22-40-24-10-28-42-34(48)18-20-36(50)46-32-16-6-12-30-14-8-26-44-38(30)32;2*3-2(4,5)1(6)7/h5-8,11-16,25-26,39-40H,1-4,9-10,17-24,27-28H2,(H,41,47)(H,42,48)(H,45,49)(H,46,50);2*(H,6,7).
What are the key properties of N-[3-[6-[3-[[4-oxo-4-(quinolin-8-ylamino)butanoyl]amino]propylamino]hexylamino]propyl]-N'-quinolin-8-ylbutanediamide;bis(2,2,2-trifluoroacetic acid)?
N-[3-[6-[3-[[4-oxo-4-(quinolin-8-ylamino)butanoyl]amino]propylamino]hexylamino]propyl]-N'-quinolin-8-ylbutanediamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 910.91 g/mol, XLogP of 5.94, 23 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-[3-[[4-oxo-4-(quinolin-8-ylamino)butanoyl]amino]propylamino]hexylamino]propyl]-N'-quinolin-8-ylbutanediamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 164625007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).