butyl 4-[[2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate

C41H36FN3O5S — CID 22187663

IUPACbutyl 4-[[2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)C(Sc2ccc(NC(=O)/C(=C/c3ccccc3F)NC(=O)c3ccccc3)cc2)c2ccccc2)cc1
InChIInChI=1S/C41H36FN3O5S/c1-2-3-26-50-41(49)30-18-20-32(21-19-30)44-40(48)37(28-12-6-4-7-13-28)51-34-24-22-33(23-25-34)43-39(47)36(27-31-16-10-11-17-35(31)42)45-38(46)29-14-8-5-9-15-29/h4-25,27,37H,2-3,26H2,1H3,(H,43,47)(H,44,48)(H,45,46)/b36-27-
InChIKeyULIWTCYLZJDURP-RLANJUCJSA-N
MW701.82 g/mol
LogP8.66
Rot. Bonds14

About butyl 4-[[2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate

butyl 4-[[2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate (PubChem CID 22187663) has the molecular formula C41H36FN3O5S and a molecular weight of 701.82 g/mol. Its IUPAC name is butyl 4-[[2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate.

Molecular Properties

Compound Namebutyl 4-[[2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate
PubChem CID22187663
Molecular FormulaC41H36FN3O5S
Molecular Weight701.82 g/mol
Exact Mass701.24
IUPAC Namebutyl 4-[[2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)C(Sc2ccc(NC(=O)/C(=C/c3ccccc3F)NC(=O)c3ccccc3)cc2)c2ccccc2)cc1
InChIInChI=1S/C41H36FN3O5S/c1-2-3-26-50-41(49)30-18-20-32(21-19-30)44-40(48)37(28-12-6-4-7-13-28)51-34-24-22-33(23-25-34)43-39(47)36(27-31-16-10-11-17-35(31)42)45-38(46)29-14-8-5-9-15-29/h4-25,27,37H,2-3,26H2,1H3,(H,43,47)(H,44,48)(H,45,46)/b36-27-
InChIKeyULIWTCYLZJDURP-RLANJUCJSA-N
XLogP8.66
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.82
LogP ≤ 58.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze butyl 4-[[2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate with MolForge

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Related Compounds

butyl 4-[[2-[4-[[(Z)-2-benzamido-3-(4-phenylphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate
CID 22189343
N-[(Z)-3-[4-(2-anilino-2-oxo-1-phenylethyl)sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22187594
butyl 4-[[2-[4-[[(Z)-2-benzamido-3-pyridin-3-ylprop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate
CID 22189133
butyl 4-[[2-[4-[[(Z)-2-benzamido-3-(3-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate
CID 22187033
N-[(Z)-3-[4-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22187639
N-[(Z)-1-(2-fluorophenyl)-3-oxo-3-[4-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19714513
butyl 4-[[2-[3-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoate
CID 19310344
butyl 4-[[2-[3-[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate
CID 19313080
N-[(Z)-3-[4-[2-(2-chloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22187600
butyl 4-[2-[4-[[(Z)-2-benzamido-3-(2,3-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate
CID 21385455
butyl 4-[2-[4-[[(Z)-2-benzamido-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate
CID 21385245
4-[2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzamide
CID 22187518

Frequently Asked Questions

What is the IUPAC name of butyl 4-[[2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate?
The IUPAC name of butyl 4-[[2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate (CID 22187663) is butyl 4-[[2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate.
What is the SMILES notation for butyl 4-[[2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate?
The canonical SMILES for butyl 4-[[2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate is CCCCOC(=O)c1ccc(NC(=O)C(Sc2ccc(NC(=O)/C(=C/c3ccccc3F)NC(=O)c3ccccc3)cc2)c2ccccc2)cc1.
What is the InChIKey of butyl 4-[[2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate?
The InChIKey is ULIWTCYLZJDURP-RLANJUCJSA-N. The full InChI is InChI=1S/C41H36FN3O5S/c1-2-3-26-50-41(49)30-18-20-32(21-19-30)44-40(48)37(28-12-6-4-7-13-28)51-34-24-22-33(23-25-34)43-39(47)36(27-31-16-10-11-17-35(31)42)45-38(46)29-14-8-5-9-15-29/h4-25,27,37H,2-3,26H2,1H3,(H,43,47)(H,44,48)(H,45,46)/b36-27-.
What are the key properties of butyl 4-[[2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate?
butyl 4-[[2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate has a molecular weight of 701.82 g/mol, XLogP of 8.66, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[[2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate is sourced from PubChem (CID 22187663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).