N-[3-[10-[3-[[4-oxo-4-(pyridin-2-ylmethylamino)butanoyl]amino]propylamino]decylamino]propyl]-N'-(pyridin-2-ylmethyl)butanediamide;bis(2,2,2-trifluoroacetic acid)

C40H60F6N8O8 — CID 164617462

IUPACN-[3-[10-[3-[[4-oxo-4-(pyridin-2-ylmethylamino)butanoyl]amino]propylamino]decylamino]propyl]-N'-(pyridin-2-ylmethyl)butanediamide;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(CCC(=O)NCc1ccccn1)NCCCNCCCCCCCCCCNCCCNC(=O)CCC(=O)NCc1ccccn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C36H58N8O4.2C2HF3O2/c45-33(17-19-35(47)43-29-31-15-7-11-25-39-31)41-27-13-23-37-21-9-5-3-1-2-4-6-10-22-38-24-14-28-42-34(46)18-20-36(48)44-30-32-16-8-12-26-40-32;2*3-2(4,5)1(6)7/h7-8,11-12,15-16,25-26,37-38H,1-6,9-10,13-14,17-24,27-30H2,(H,41,45)(H,42,46)(H,43,47)(H,44,48);2*(H,6,7)
InChIKeySYHBTCGMVDRLJZ-UHFFFAOYSA-N
MW894.96 g/mol
LogP4.55
Rot. Bonds29

About N-[3-[10-[3-[[4-oxo-4-(pyridin-2-ylmethylamino)butanoyl]amino]propylamino]decylamino]propyl]-N'-(pyridin-2-ylmethyl)butanediamide;bis(2,2,2-trifluoroacetic acid)

N-[3-[10-[3-[[4-oxo-4-(pyridin-2-ylmethylamino)butanoyl]amino]propylamino]decylamino]propyl]-N'-(pyridin-2-ylmethyl)butanediamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 164617462) has the molecular formula C40H60F6N8O8 and a molecular weight of 894.96 g/mol. Its IUPAC name is N-[3-[10-[3-[[4-oxo-4-(pyridin-2-ylmethylamino)butanoyl]amino]propylamino]decylamino]propyl]-N'-(pyridin-2-ylmethyl)butanediamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-[3-[10-[3-[[4-oxo-4-(pyridin-2-ylmethylamino)butanoyl]amino]propylamino]decylamino]propyl]-N'-(pyridin-2-ylmethyl)butanediamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID164617462
Molecular FormulaC40H60F6N8O8
Molecular Weight894.96 g/mol
Exact Mass894.44
IUPAC NameN-[3-[10-[3-[[4-oxo-4-(pyridin-2-ylmethylamino)butanoyl]amino]propylamino]decylamino]propyl]-N'-(pyridin-2-ylmethyl)butanediamide;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(CCC(=O)NCc1ccccn1)NCCCNCCCCCCCCCCNCCCNC(=O)CCC(=O)NCc1ccccn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C36H58N8O4.2C2HF3O2/c45-33(17-19-35(47)43-29-31-15-7-11-25-39-31)41-27-13-23-37-21-9-5-3-1-2-4-6-10-22-38-24-14-28-42-34(46)18-20-36(48)44-30-32-16-8-12-26-40-32;2*3-2(4,5)1(6)7/h7-8,11-12,15-16,25-26,37-38H,1-6,9-10,13-14,17-24,27-30H2,(H,41,45)(H,42,46)(H,43,47)(H,44,48);2*(H,6,7)
InChIKeySYHBTCGMVDRLJZ-UHFFFAOYSA-N
XLogP4.55
TPSA240.84 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds29
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500894.96
LogP ≤ 54.55
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[3-[10-[3-[[4-oxo-4-(pyridin-2-ylmethylamino)butanoyl]amino]propylamino]decylamino]propyl]-N'-(pyridin-2-ylmethyl)butanediamide;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

N,N'-bis(pyridin-2-ylmethyl)heptanediamide;molecular hydrogen
CID 143988612
N',N'-diphenyl-N-(pyridin-2-ylmethyl)butanediamide
CID 4566604
7-(pyridin-2-ylmethylcarbamoylamino)heptanoic acid
CID 61190060
2,2,2-trifluoro-N-(pyridin-2-ylmethyl)acetamide
CID 4159002
7-amino-N-(pyridin-2-ylmethyl)heptanamide
CID 24706457
5-oxo-5-(5-pyridin-2-ylpentylamino)pentanoic acid
CID 123323650
3-iodo-N-(pyridin-2-ylmethyl)propanamide
CID 163408162
N-[3-oxo-3-(pyridin-2-ylmethylamino)propyl]benzamide
CID 17154422
3-[(2-aminoacetyl)amino]-N-(pyridin-2-ylmethyl)propanamide;dihydrochloride
CID 75480750
N'-(6-methoxyquinolin-8-yl)-N-[3-[7-[3-[[4-[(6-methoxyquinolin-8-yl)amino]-4-oxobutanoyl]amino]propylamino]heptylamino]propyl]butanediamide;bis(2,2,2-trifluoroacetic acid)
CID 164615597
4-pyridin-2-yl-N-(3-pyridin-2-ylpropyl)butanamide
CID 166230056
tert-butyl N-[6-(pyridin-2-ylmethylamino)hexyl]carbamate
CID 58185123

Frequently Asked Questions

What is the IUPAC name of N-[3-[10-[3-[[4-oxo-4-(pyridin-2-ylmethylamino)butanoyl]amino]propylamino]decylamino]propyl]-N'-(pyridin-2-ylmethyl)butanediamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-[3-[10-[3-[[4-oxo-4-(pyridin-2-ylmethylamino)butanoyl]amino]propylamino]decylamino]propyl]-N'-(pyridin-2-ylmethyl)butanediamide;bis(2,2,2-trifluoroacetic acid) (CID 164617462) is N-[3-[10-[3-[[4-oxo-4-(pyridin-2-ylmethylamino)butanoyl]amino]propylamino]decylamino]propyl]-N'-(pyridin-2-ylmethyl)butanediamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-[3-[10-[3-[[4-oxo-4-(pyridin-2-ylmethylamino)butanoyl]amino]propylamino]decylamino]propyl]-N'-(pyridin-2-ylmethyl)butanediamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-[3-[10-[3-[[4-oxo-4-(pyridin-2-ylmethylamino)butanoyl]amino]propylamino]decylamino]propyl]-N'-(pyridin-2-ylmethyl)butanediamide;bis(2,2,2-trifluoroacetic acid) is O=C(CCC(=O)NCc1ccccn1)NCCCNCCCCCCCCCCNCCCNC(=O)CCC(=O)NCc1ccccn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N-[3-[10-[3-[[4-oxo-4-(pyridin-2-ylmethylamino)butanoyl]amino]propylamino]decylamino]propyl]-N'-(pyridin-2-ylmethyl)butanediamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is SYHBTCGMVDRLJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H58N8O4.2C2HF3O2/c45-33(17-19-35(47)43-29-31-15-7-11-25-39-31)41-27-13-23-37-21-9-5-3-1-2-4-6-10-22-38-24-14-28-42-34(46)18-20-36(48)44-30-32-16-8-12-26-40-32;2*3-2(4,5)1(6)7/h7-8,11-12,15-16,25-26,37-38H,1-6,9-10,13-14,17-24,27-30H2,(H,41,45)(H,42,46)(H,43,47)(H,44,48);2*(H,6,7).
What are the key properties of N-[3-[10-[3-[[4-oxo-4-(pyridin-2-ylmethylamino)butanoyl]amino]propylamino]decylamino]propyl]-N'-(pyridin-2-ylmethyl)butanediamide;bis(2,2,2-trifluoroacetic acid)?
N-[3-[10-[3-[[4-oxo-4-(pyridin-2-ylmethylamino)butanoyl]amino]propylamino]decylamino]propyl]-N'-(pyridin-2-ylmethyl)butanediamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 894.96 g/mol, XLogP of 4.55, 29 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[10-[3-[[4-oxo-4-(pyridin-2-ylmethylamino)butanoyl]amino]propylamino]decylamino]propyl]-N'-(pyridin-2-ylmethyl)butanediamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 164617462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).