butyl 4-[2-[4-[[(Z)-2-benzamido-3-(3-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate

C37H37N3O6S — CID 22186893

IUPACbutyl 4-[2-[4-[[(Z)-2-benzamido-3-(3-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)C(C)Sc2ccc(NC(=O)/C(=C/c3cccc(OC)c3)NC(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C37H37N3O6S/c1-4-5-22-46-37(44)28-14-16-29(17-15-28)38-34(41)25(2)47-32-20-18-30(19-21-32)39-36(43)33(24-26-10-9-13-31(23-26)45-3)40-35(42)27-11-7-6-8-12-27/h6-21,23-25H,4-5,22H2,1-3H3,(H,38,41)(H,39,43)(H,40,42)/b33-24-
InChIKeyUWDROQQIKAZZHN-GIBOGKFOSA-N
MW651.79 g/mol
LogP7.18
Rot. Bonds14

About butyl 4-[2-[4-[[(Z)-2-benzamido-3-(3-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate

butyl 4-[2-[4-[[(Z)-2-benzamido-3-(3-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate (PubChem CID 22186893) has the molecular formula C37H37N3O6S and a molecular weight of 651.79 g/mol. Its IUPAC name is butyl 4-[2-[4-[[(Z)-2-benzamido-3-(3-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate.

Molecular Properties

Compound Namebutyl 4-[2-[4-[[(Z)-2-benzamido-3-(3-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate
PubChem CID22186893
Molecular FormulaC37H37N3O6S
Molecular Weight651.79 g/mol
Exact Mass651.24
IUPAC Namebutyl 4-[2-[4-[[(Z)-2-benzamido-3-(3-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)C(C)Sc2ccc(NC(=O)/C(=C/c3cccc(OC)c3)NC(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C37H37N3O6S/c1-4-5-22-46-37(44)28-14-16-29(17-15-28)38-34(41)25(2)47-32-20-18-30(19-21-32)39-36(43)33(24-26-10-9-13-31(23-26)45-3)40-35(42)27-11-7-6-8-12-27/h6-21,23-25H,4-5,22H2,1-3H3,(H,38,41)(H,39,43)(H,40,42)/b33-24-
InChIKeyUWDROQQIKAZZHN-GIBOGKFOSA-N
XLogP7.18
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.79
LogP ≤ 57.18
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-(3-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate with MolForge

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Related Compounds

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-(2,3-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
N-[(Z)-3-[4-[1-(4-butoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,5-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 21385859
N-[(Z)-1-(3-bromophenyl)-3-[4-[1-(3-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22190855
N-[(Z)-3-[3-[1-(4-butoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 19304784
N-[(Z)-3-[4-[1-(2,5-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22186844
N-[(Z)-3-[4-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19714310
N-[(Z)-3-[4-[1-(4-ethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 21383547
N-[(Z)-3-[4-[1-(4-butoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22186667
butyl 4-[[2-[4-[[(Z)-2-benzamido-3-pyridin-3-ylprop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate
CID 22189133
N-[(Z)-1-(3-bromophenyl)-3-[4-[1-(4-ethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22190865

Frequently Asked Questions

What is the IUPAC name of butyl 4-[2-[4-[[(Z)-2-benzamido-3-(3-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate?
The IUPAC name of butyl 4-[2-[4-[[(Z)-2-benzamido-3-(3-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate (CID 22186893) is butyl 4-[2-[4-[[(Z)-2-benzamido-3-(3-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate.
What is the SMILES notation for butyl 4-[2-[4-[[(Z)-2-benzamido-3-(3-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate?
The canonical SMILES for butyl 4-[2-[4-[[(Z)-2-benzamido-3-(3-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate is CCCCOC(=O)c1ccc(NC(=O)C(C)Sc2ccc(NC(=O)/C(=C/c3cccc(OC)c3)NC(=O)c3ccccc3)cc2)cc1.
What is the InChIKey of butyl 4-[2-[4-[[(Z)-2-benzamido-3-(3-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate?
The InChIKey is UWDROQQIKAZZHN-GIBOGKFOSA-N. The full InChI is InChI=1S/C37H37N3O6S/c1-4-5-22-46-37(44)28-14-16-29(17-15-28)38-34(41)25(2)47-32-20-18-30(19-21-32)39-36(43)33(24-26-10-9-13-31(23-26)45-3)40-35(42)27-11-7-6-8-12-27/h6-21,23-25H,4-5,22H2,1-3H3,(H,38,41)(H,39,43)(H,40,42)/b33-24-.
What are the key properties of butyl 4-[2-[4-[[(Z)-2-benzamido-3-(3-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate?
butyl 4-[2-[4-[[(Z)-2-benzamido-3-(3-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate has a molecular weight of 651.79 g/mol, XLogP of 7.18, 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-(3-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate is sourced from PubChem (CID 22186893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).