ethyl 2-[2-[[4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzoyl]amino]propanoylamino]acetate

C35H38F3N5O6 — CID 59846826

IUPACethyl 2-[2-[[4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzoyl]amino]propanoylamino]acetate
SMILESCCOC(=O)CNC(=O)C(C)NC(=O)c1ccc(CC(c2cccc(C#N)c2)C(C)NC(=O)C(C)(C)Oc2ccc(C(F)(F)F)cn2)cc1
InChIInChI=1S/C35H38F3N5O6/c1-6-48-30(44)20-41-31(45)22(3)42-32(46)25-12-10-23(11-13-25)17-28(26-9-7-8-24(16-26)18-39)21(2)43-33(47)34(4,5)49-29-15-14-27(19-40-29)35(36,37)38/h7-16,19,21-22,28H,6,17,20H2,1-5H3,(H,41,45)(H,42,46)(H,43,47)
InChIKeyQQQPKHMXXOFLGU-UHFFFAOYSA-N
MW681.71 g/mol
LogP4.46
Rot. Bonds14

About ethyl 2-[2-[[4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzoyl]amino]propanoylamino]acetate

ethyl 2-[2-[[4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzoyl]amino]propanoylamino]acetate (PubChem CID 59846826) has the molecular formula C35H38F3N5O6 and a molecular weight of 681.71 g/mol. Its IUPAC name is ethyl 2-[2-[[4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzoyl]amino]propanoylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzoyl]amino]propanoylamino]acetate
PubChem CID59846826
Molecular FormulaC35H38F3N5O6
Molecular Weight681.71 g/mol
Exact Mass681.28
IUPAC Nameethyl 2-[2-[[4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzoyl]amino]propanoylamino]acetate
SMILESCCOC(=O)CNC(=O)C(C)NC(=O)c1ccc(CC(c2cccc(C#N)c2)C(C)NC(=O)C(C)(C)Oc2ccc(C(F)(F)F)cn2)cc1
InChIInChI=1S/C35H38F3N5O6/c1-6-48-30(44)20-41-31(45)22(3)42-32(46)25-12-10-23(11-13-25)17-28(26-9-7-8-24(16-26)18-39)21(2)43-33(47)34(4,5)49-29-15-14-27(19-40-29)35(36,37)38/h7-16,19,21-22,28H,6,17,20H2,1-5H3,(H,41,45)(H,42,46)(H,43,47)
InChIKeyQQQPKHMXXOFLGU-UHFFFAOYSA-N
XLogP4.46
TPSA159.51 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500681.71
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[2-[[4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzoyl]amino]propanoylamino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzoyl]amino]propanoylamino]acetate?
The IUPAC name of ethyl 2-[2-[[4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzoyl]amino]propanoylamino]acetate (CID 59846826) is ethyl 2-[2-[[4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzoyl]amino]propanoylamino]acetate.
What is the SMILES notation for ethyl 2-[2-[[4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzoyl]amino]propanoylamino]acetate?
The canonical SMILES for ethyl 2-[2-[[4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzoyl]amino]propanoylamino]acetate is CCOC(=O)CNC(=O)C(C)NC(=O)c1ccc(CC(c2cccc(C#N)c2)C(C)NC(=O)C(C)(C)Oc2ccc(C(F)(F)F)cn2)cc1.
What is the InChIKey of ethyl 2-[2-[[4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzoyl]amino]propanoylamino]acetate?
The InChIKey is QQQPKHMXXOFLGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38F3N5O6/c1-6-48-30(44)20-41-31(45)22(3)42-32(46)25-12-10-23(11-13-25)17-28(26-9-7-8-24(16-26)18-39)21(2)43-33(47)34(4,5)49-29-15-14-27(19-40-29)35(36,37)38/h7-16,19,21-22,28H,6,17,20H2,1-5H3,(H,41,45)(H,42,46)(H,43,47).
What are the key properties of ethyl 2-[2-[[4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzoyl]amino]propanoylamino]acetate?
ethyl 2-[2-[[4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzoyl]amino]propanoylamino]acetate has a molecular weight of 681.71 g/mol, XLogP of 4.46, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzoyl]amino]propanoylamino]acetate is sourced from PubChem (CID 59846826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).