N-[3-[7-[3-[[4-oxo-4-(quinolin-8-ylamino)butanoyl]amino]propylamino]heptylamino]propyl]-N'-quinolin-8-ylbutanediamide;bis(2,2,2-trifluoroacetic acid)

C43H54F6N8O8 — CID 164625580

IUPACN-[3-[7-[3-[[4-oxo-4-(quinolin-8-ylamino)butanoyl]amino]propylamino]heptylamino]propyl]-N'-quinolin-8-ylbutanediamide;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(CCC(=O)Nc1cccc2cccnc12)NCCCNCCCCCCCNCCCNC(=O)CCC(=O)Nc1cccc2cccnc12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C39H52N8O4.2C2HF3O2/c48-34(18-20-36(50)46-32-16-6-12-30-14-8-26-44-38(30)32)42-28-10-24-40-22-4-2-1-3-5-23-41-25-11-29-43-35(49)19-21-37(51)47-33-17-7-13-31-15-9-27-45-39(31)33;2*3-2(4,5)1(6)7/h6-9,12-17,26-27,40-41H,1-5,10-11,18-25,28-29H2,(H,42,48)(H,43,49)(H,46,50)(H,47,51);2*(H,6,7)
InChIKeyAXXNCGRIPZHMQF-UHFFFAOYSA-N
MW924.94 g/mol
LogP6.33
Rot. Bonds24

About N-[3-[7-[3-[[4-oxo-4-(quinolin-8-ylamino)butanoyl]amino]propylamino]heptylamino]propyl]-N'-quinolin-8-ylbutanediamide;bis(2,2,2-trifluoroacetic acid)

N-[3-[7-[3-[[4-oxo-4-(quinolin-8-ylamino)butanoyl]amino]propylamino]heptylamino]propyl]-N'-quinolin-8-ylbutanediamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 164625580) has the molecular formula C43H54F6N8O8 and a molecular weight of 924.94 g/mol. Its IUPAC name is N-[3-[7-[3-[[4-oxo-4-(quinolin-8-ylamino)butanoyl]amino]propylamino]heptylamino]propyl]-N'-quinolin-8-ylbutanediamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-[3-[7-[3-[[4-oxo-4-(quinolin-8-ylamino)butanoyl]amino]propylamino]heptylamino]propyl]-N'-quinolin-8-ylbutanediamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID164625580
Molecular FormulaC43H54F6N8O8
Molecular Weight924.94 g/mol
Exact Mass924.40
IUPAC NameN-[3-[7-[3-[[4-oxo-4-(quinolin-8-ylamino)butanoyl]amino]propylamino]heptylamino]propyl]-N'-quinolin-8-ylbutanediamide;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(CCC(=O)Nc1cccc2cccnc12)NCCCNCCCCCCCNCCCNC(=O)CCC(=O)Nc1cccc2cccnc12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C39H52N8O4.2C2HF3O2/c48-34(18-20-36(50)46-32-16-6-12-30-14-8-26-44-38(30)32)42-28-10-24-40-22-4-2-1-3-5-23-41-25-11-29-43-35(49)19-21-37(51)47-33-17-7-13-31-15-9-27-45-39(31)33;2*3-2(4,5)1(6)7/h6-9,12-17,26-27,40-41H,1-5,10-11,18-25,28-29H2,(H,42,48)(H,43,49)(H,46,50)(H,47,51);2*(H,6,7)
InChIKeyAXXNCGRIPZHMQF-UHFFFAOYSA-N
XLogP6.33
TPSA240.84 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds24
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500924.94
LogP ≤ 56.33
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[3-[7-[3-[[4-oxo-4-(quinolin-8-ylamino)butanoyl]amino]propylamino]heptylamino]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-[7-[3-[[4-oxo-4-(quinolin-8-ylamino)butanoyl]amino]propylamino]heptylamino]propyl]-N'-quinolin-8-ylbutanediamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-[3-[7-[3-[[4-oxo-4-(quinolin-8-ylamino)butanoyl]amino]propylamino]heptylamino]propyl]-N'-quinolin-8-ylbutanediamide;bis(2,2,2-trifluoroacetic acid) (CID 164625580) is N-[3-[7-[3-[[4-oxo-4-(quinolin-8-ylamino)butanoyl]amino]propylamino]heptylamino]propyl]-N'-quinolin-8-ylbutanediamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-[3-[7-[3-[[4-oxo-4-(quinolin-8-ylamino)butanoyl]amino]propylamino]heptylamino]propyl]-N'-quinolin-8-ylbutanediamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-[3-[7-[3-[[4-oxo-4-(quinolin-8-ylamino)butanoyl]amino]propylamino]heptylamino]propyl]-N'-quinolin-8-ylbutanediamide;bis(2,2,2-trifluoroacetic acid) is O=C(CCC(=O)Nc1cccc2cccnc12)NCCCNCCCCCCCNCCCNC(=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-[7-[3-[[4-oxo-4-(quinolin-8-ylamino)butanoyl]amino]propylamino]heptylamino]propyl]-N'-quinolin-8-ylbutanediamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is AXXNCGRIPZHMQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H52N8O4.2C2HF3O2/c48-34(18-20-36(50)46-32-16-6-12-30-14-8-26-44-38(30)32)42-28-10-24-40-22-4-2-1-3-5-23-41-25-11-29-43-35(49)19-21-37(51)47-33-17-7-13-31-15-9-27-45-39(31)33;2*3-2(4,5)1(6)7/h6-9,12-17,26-27,40-41H,1-5,10-11,18-25,28-29H2,(H,42,48)(H,43,49)(H,46,50)(H,47,51);2*(H,6,7).
What are the key properties of N-[3-[7-[3-[[4-oxo-4-(quinolin-8-ylamino)butanoyl]amino]propylamino]heptylamino]propyl]-N'-quinolin-8-ylbutanediamide;bis(2,2,2-trifluoroacetic acid)?
N-[3-[7-[3-[[4-oxo-4-(quinolin-8-ylamino)butanoyl]amino]propylamino]heptylamino]propyl]-N'-quinolin-8-ylbutanediamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 924.94 g/mol, XLogP of 6.33, 24 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[7-[3-[[4-oxo-4-(quinolin-8-ylamino)butanoyl]amino]propylamino]heptylamino]propyl]-N'-quinolin-8-ylbutanediamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 164625580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).