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

C40H48F6N8O8 — CID 164610399

IUPACN-[3-[4-[3-[[4-oxo-4-(quinolin-8-ylamino)butanoyl]amino]propylamino]butylamino]propyl]-N'-quinolin-8-ylbutanediamide;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(CCC(=O)Nc1cccc2cccnc12)NCCCNCCCCNCCCNC(=O)CCC(=O)Nc1cccc2cccnc12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C36H46N8O4.2C2HF3O2/c45-31(15-17-33(47)43-29-13-3-9-27-11-5-23-41-35(27)29)39-25-7-21-37-19-1-2-20-38-22-8-26-40-32(46)16-18-34(48)44-30-14-4-10-28-12-6-24-42-36(28)30;2*3-2(4,5)1(6)7/h3-6,9-14,23-24,37-38H,1-2,7-8,15-22,25-26H2,(H,39,45)(H,40,46)(H,43,47)(H,44,48);2*(H,6,7)
InChIKeyMPROEEMIUXIVFV-UHFFFAOYSA-N
MW882.86 g/mol
LogP5.16
Rot. Bonds21

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

N-[3-[4-[3-[[4-oxo-4-(quinolin-8-ylamino)butanoyl]amino]propylamino]butylamino]propyl]-N'-quinolin-8-ylbutanediamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 164610399) has the molecular formula C40H48F6N8O8 and a molecular weight of 882.86 g/mol. Its IUPAC name is N-[3-[4-[3-[[4-oxo-4-(quinolin-8-ylamino)butanoyl]amino]propylamino]butylamino]propyl]-N'-quinolin-8-ylbutanediamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-[3-[4-[3-[[4-oxo-4-(quinolin-8-ylamino)butanoyl]amino]propylamino]butylamino]propyl]-N'-quinolin-8-ylbutanediamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID164610399
Molecular FormulaC40H48F6N8O8
Molecular Weight882.86 g/mol
Exact Mass882.35
IUPAC NameN-[3-[4-[3-[[4-oxo-4-(quinolin-8-ylamino)butanoyl]amino]propylamino]butylamino]propyl]-N'-quinolin-8-ylbutanediamide;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(CCC(=O)Nc1cccc2cccnc12)NCCCNCCCCNCCCNC(=O)CCC(=O)Nc1cccc2cccnc12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C36H46N8O4.2C2HF3O2/c45-31(15-17-33(47)43-29-13-3-9-27-11-5-23-41-35(27)29)39-25-7-21-37-19-1-2-20-38-22-8-26-40-32(46)16-18-34(48)44-30-14-4-10-28-12-6-24-42-36(28)30;2*3-2(4,5)1(6)7/h3-6,9-14,23-24,37-38H,1-2,7-8,15-22,25-26H2,(H,39,45)(H,40,46)(H,43,47)(H,44,48);2*(H,6,7)
InChIKeyMPROEEMIUXIVFV-UHFFFAOYSA-N
XLogP5.16
TPSA240.84 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500882.86
LogP ≤ 55.16
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-[4-[3-[[4-oxo-4-(quinolin-8-ylamino)butanoyl]amino]propylamino]butylamino]propyl]-N'-quinolin-8-ylbutanediamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-[3-[4-[3-[[4-oxo-4-(quinolin-8-ylamino)butanoyl]amino]propylamino]butylamino]propyl]-N'-quinolin-8-ylbutanediamide;bis(2,2,2-trifluoroacetic acid) (CID 164610399) is N-[3-[4-[3-[[4-oxo-4-(quinolin-8-ylamino)butanoyl]amino]propylamino]butylamino]propyl]-N'-quinolin-8-ylbutanediamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-[3-[4-[3-[[4-oxo-4-(quinolin-8-ylamino)butanoyl]amino]propylamino]butylamino]propyl]-N'-quinolin-8-ylbutanediamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-[3-[4-[3-[[4-oxo-4-(quinolin-8-ylamino)butanoyl]amino]propylamino]butylamino]propyl]-N'-quinolin-8-ylbutanediamide;bis(2,2,2-trifluoroacetic acid) is O=C(CCC(=O)Nc1cccc2cccnc12)NCCCNCCCCNCCCNC(=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-[4-[3-[[4-oxo-4-(quinolin-8-ylamino)butanoyl]amino]propylamino]butylamino]propyl]-N'-quinolin-8-ylbutanediamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is MPROEEMIUXIVFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46N8O4.2C2HF3O2/c45-31(15-17-33(47)43-29-13-3-9-27-11-5-23-41-35(27)29)39-25-7-21-37-19-1-2-20-38-22-8-26-40-32(46)16-18-34(48)44-30-14-4-10-28-12-6-24-42-36(28)30;2*3-2(4,5)1(6)7/h3-6,9-14,23-24,37-38H,1-2,7-8,15-22,25-26H2,(H,39,45)(H,40,46)(H,43,47)(H,44,48);2*(H,6,7).
What are the key properties of N-[3-[4-[3-[[4-oxo-4-(quinolin-8-ylamino)butanoyl]amino]propylamino]butylamino]propyl]-N'-quinolin-8-ylbutanediamide;bis(2,2,2-trifluoroacetic acid)?
N-[3-[4-[3-[[4-oxo-4-(quinolin-8-ylamino)butanoyl]amino]propylamino]butylamino]propyl]-N'-quinolin-8-ylbutanediamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 882.86 g/mol, XLogP of 5.16, 21 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[3-[[4-oxo-4-(quinolin-8-ylamino)butanoyl]amino]propylamino]butylamino]propyl]-N'-quinolin-8-ylbutanediamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 164610399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).