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

C40H36N4O5S — CID 22189133

IUPACbutyl 4-[[2-[4-[[(Z)-2-benzamido-3-pyridin-3-ylprop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)C(Sc2ccc(NC(=O)/C(=C/c3cccnc3)NC(=O)c3ccccc3)cc2)c2ccccc2)cc1
InChIInChI=1S/C40H36N4O5S/c1-2-3-25-49-40(48)31-16-18-32(19-17-31)43-39(47)36(29-12-6-4-7-13-29)50-34-22-20-33(21-23-34)42-38(46)35(26-28-11-10-24-41-27-28)44-37(45)30-14-8-5-9-15-30/h4-24,26-27,36H,2-3,25H2,1H3,(H,42,46)(H,43,47)(H,44,45)/b35-26-
InChIKeyIIVLUQLKMTZYJV-JYUHDHNASA-N
MW684.82 g/mol
LogP7.92
Rot. Bonds14

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

butyl 4-[[2-[4-[[(Z)-2-benzamido-3-pyridin-3-ylprop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate (PubChem CID 22189133) has the molecular formula C40H36N4O5S and a molecular weight of 684.82 g/mol. Its IUPAC name is butyl 4-[[2-[4-[[(Z)-2-benzamido-3-pyridin-3-ylprop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate.

Molecular Properties

Compound Namebutyl 4-[[2-[4-[[(Z)-2-benzamido-3-pyridin-3-ylprop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate
PubChem CID22189133
Molecular FormulaC40H36N4O5S
Molecular Weight684.82 g/mol
Exact Mass684.24
IUPAC Namebutyl 4-[[2-[4-[[(Z)-2-benzamido-3-pyridin-3-ylprop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)C(Sc2ccc(NC(=O)/C(=C/c3cccnc3)NC(=O)c3ccccc3)cc2)c2ccccc2)cc1
InChIInChI=1S/C40H36N4O5S/c1-2-3-25-49-40(48)31-16-18-32(19-17-31)43-39(47)36(29-12-6-4-7-13-29)50-34-22-20-33(21-23-34)42-38(46)35(26-28-11-10-24-41-27-28)44-37(45)30-14-8-5-9-15-30/h4-24,26-27,36H,2-3,25H2,1H3,(H,42,46)(H,43,47)(H,44,45)/b35-26-
InChIKeyIIVLUQLKMTZYJV-JYUHDHNASA-N
XLogP7.92
TPSA126.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.82
LogP ≤ 57.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-pyridin-3-ylprop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate with MolForge

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Launch Full Analysis

Related Compounds

butyl 4-[[2-[4-[[(Z)-2-benzamido-3-(4-phenylphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate
CID 22189343
butyl 4-[[2-[4-[[(Z)-2-benzamido-3-(3-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate
CID 22187033
butyl 4-[[2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate
CID 22187663
N-[(Z)-3-[4-[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide
CID 22189114
N-[(Z)-3-[4-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide
CID 22189122
N-[(Z)-3-[4-[2-(2-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide
CID 22189108
N-[(Z)-3-[3-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide
CID 19312477
N-[(Z)-3-oxo-3-[4-[2-oxo-1-phenyl-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylanilino]-1-pyridin-3-ylprop-1-en-2-yl]benzamide
CID 22189065
butyl 4-[2-[4-[[(Z)-2-benzamido-3-(3-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate
CID 22186893
butyl 4-[[2-[3-[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate
CID 19313080
N-[(Z)-1-(4-ethoxyphenyl)-3-oxo-3-[4-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19714456
N-[(Z)-3-[4-[2-(1,3-benzothiazol-2-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide
CID 19714921

Frequently Asked Questions

What is the IUPAC name of butyl 4-[[2-[4-[[(Z)-2-benzamido-3-pyridin-3-ylprop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate?
The IUPAC name of butyl 4-[[2-[4-[[(Z)-2-benzamido-3-pyridin-3-ylprop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate (CID 22189133) is butyl 4-[[2-[4-[[(Z)-2-benzamido-3-pyridin-3-ylprop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate.
What is the SMILES notation for butyl 4-[[2-[4-[[(Z)-2-benzamido-3-pyridin-3-ylprop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate?
The canonical SMILES for butyl 4-[[2-[4-[[(Z)-2-benzamido-3-pyridin-3-ylprop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate is CCCCOC(=O)c1ccc(NC(=O)C(Sc2ccc(NC(=O)/C(=C/c3cccnc3)NC(=O)c3ccccc3)cc2)c2ccccc2)cc1.
What is the InChIKey of butyl 4-[[2-[4-[[(Z)-2-benzamido-3-pyridin-3-ylprop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate?
The InChIKey is IIVLUQLKMTZYJV-JYUHDHNASA-N. The full InChI is InChI=1S/C40H36N4O5S/c1-2-3-25-49-40(48)31-16-18-32(19-17-31)43-39(47)36(29-12-6-4-7-13-29)50-34-22-20-33(21-23-34)42-38(46)35(26-28-11-10-24-41-27-28)44-37(45)30-14-8-5-9-15-30/h4-24,26-27,36H,2-3,25H2,1H3,(H,42,46)(H,43,47)(H,44,45)/b35-26-.
What are the key properties of butyl 4-[[2-[4-[[(Z)-2-benzamido-3-pyridin-3-ylprop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate?
butyl 4-[[2-[4-[[(Z)-2-benzamido-3-pyridin-3-ylprop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate has a molecular weight of 684.82 g/mol, XLogP of 7.92, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[[2-[4-[[(Z)-2-benzamido-3-pyridin-3-ylprop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate is sourced from PubChem (CID 22189133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).