butyl 4-[2-[3-[[(E)-2-benzamido-3-(2-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]benzoate

C39H41N3O6S — CID 19309840

IUPACbutyl 4-[2-[3-[[(E)-2-benzamido-3-(2-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)C(CC)Sc2cccc(NC(=O)/C(=C\c3ccccc3OCC)NC(=O)c3ccccc3)c2)cc1
InChIInChI=1S/C39H41N3O6S/c1-4-7-24-48-39(46)28-20-22-30(23-21-28)40-38(45)35(5-2)49-32-18-13-17-31(26-32)41-37(44)33(42-36(43)27-14-9-8-10-15-27)25-29-16-11-12-19-34(29)47-6-3/h8-23,25-26,35H,4-7,24H2,1-3H3,(H,40,45)(H,41,44)(H,42,43)/b33-25+
InChIKeyMYDZZVHMYQEKGR-INKHBPHZSA-N
MW679.84 g/mol
LogP7.96
Rot. Bonds16

About butyl 4-[2-[3-[[(E)-2-benzamido-3-(2-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]benzoate

butyl 4-[2-[3-[[(E)-2-benzamido-3-(2-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]benzoate (PubChem CID 19309840) has the molecular formula C39H41N3O6S and a molecular weight of 679.84 g/mol. Its IUPAC name is butyl 4-[2-[3-[[(E)-2-benzamido-3-(2-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]benzoate.

Molecular Properties

Compound Namebutyl 4-[2-[3-[[(E)-2-benzamido-3-(2-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]benzoate
PubChem CID19309840
Molecular FormulaC39H41N3O6S
Molecular Weight679.84 g/mol
Exact Mass679.27
IUPAC Namebutyl 4-[2-[3-[[(E)-2-benzamido-3-(2-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)C(CC)Sc2cccc(NC(=O)/C(=C\c3ccccc3OCC)NC(=O)c3ccccc3)c2)cc1
InChIInChI=1S/C39H41N3O6S/c1-4-7-24-48-39(46)28-20-22-30(23-21-28)40-38(45)35(5-2)49-32-18-13-17-31(26-32)41-37(44)33(42-36(43)27-14-9-8-10-15-27)25-29-16-11-12-19-34(29)47-6-3/h8-23,25-26,35H,4-7,24H2,1-3H3,(H,40,45)(H,41,44)(H,42,43)/b33-25+
InChIKeyMYDZZVHMYQEKGR-INKHBPHZSA-N
XLogP7.96
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.84
LogP ≤ 57.96
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-[3-[[(E)-2-benzamido-3-(2-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]benzoate with MolForge

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Related Compounds

butyl 4-[2-[3-[[(E)-2-benzamido-3-(4-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]benzoate
CID 19310128
butyl 4-[2-[3-[[(E)-2-benzamido-3-(2,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]benzoate
CID 19314160
N-[(E)-1-(2-ethoxyphenyl)-3-[3-[1-(naphthalen-2-ylamino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19309805
N-[(E)-3-[3-[1-(3-chloroanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(2-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19309778
N-[(E)-1-(2-ethoxyphenyl)-3-[3-[1-(3-methoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19309812
ethyl 4-[2-[3-[[(E)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]benzoate
CID 19308938
N-[(E)-1-(2-ethoxyphenyl)-3-oxo-3-[3-[1-oxo-1-[2-(trifluoromethyl)anilino]butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19309772
N-[(E)-3-[3-[1-(4-chloroanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19309203
ethyl 2-[2-[3-[[(E)-2-benzamido-3-(2-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 19052107
N-[(E)-3-[3-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxobutan-2-yl]sulfanylanilino]-1-(2-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19309799
N-[(E)-3-[3-[1-(4-butoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
CID 19314432
N-[(E)-3-[3-[1-(4-bromo-2-fluoroanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(2-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19309776

Frequently Asked Questions

What is the IUPAC name of butyl 4-[2-[3-[[(E)-2-benzamido-3-(2-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]benzoate?
The IUPAC name of butyl 4-[2-[3-[[(E)-2-benzamido-3-(2-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]benzoate (CID 19309840) is butyl 4-[2-[3-[[(E)-2-benzamido-3-(2-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]benzoate.
What is the SMILES notation for butyl 4-[2-[3-[[(E)-2-benzamido-3-(2-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]benzoate?
The canonical SMILES for butyl 4-[2-[3-[[(E)-2-benzamido-3-(2-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]benzoate is CCCCOC(=O)c1ccc(NC(=O)C(CC)Sc2cccc(NC(=O)/C(=C\c3ccccc3OCC)NC(=O)c3ccccc3)c2)cc1.
What is the InChIKey of butyl 4-[2-[3-[[(E)-2-benzamido-3-(2-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]benzoate?
The InChIKey is MYDZZVHMYQEKGR-INKHBPHZSA-N. The full InChI is InChI=1S/C39H41N3O6S/c1-4-7-24-48-39(46)28-20-22-30(23-21-28)40-38(45)35(5-2)49-32-18-13-17-31(26-32)41-37(44)33(42-36(43)27-14-9-8-10-15-27)25-29-16-11-12-19-34(29)47-6-3/h8-23,25-26,35H,4-7,24H2,1-3H3,(H,40,45)(H,41,44)(H,42,43)/b33-25+.
What are the key properties of butyl 4-[2-[3-[[(E)-2-benzamido-3-(2-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]benzoate?
butyl 4-[2-[3-[[(E)-2-benzamido-3-(2-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]benzoate has a molecular weight of 679.84 g/mol, XLogP of 7.96, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[2-[3-[[(E)-2-benzamido-3-(2-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]benzoate is sourced from PubChem (CID 19309840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).