butyl 4-[2-[3-[[(E)-2-benzamido-3-(2,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]benzoate

C40H43N3O8S — CID 19314160

IUPACbutyl 4-[2-[3-[[(E)-2-benzamido-3-(2,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)C(CC)Sc2cccc(NC(=O)/C(=C\c3cc(OC)c(OC)cc3OC)NC(=O)c3ccccc3)c2)cc1
InChIInChI=1S/C40H43N3O8S/c1-6-8-21-51-40(47)27-17-19-29(20-18-27)41-39(46)36(7-2)52-31-16-12-15-30(24-31)42-38(45)32(43-37(44)26-13-10-9-11-14-26)22-28-23-34(49-4)35(50-5)25-33(28)48-3/h9-20,22-25,36H,6-8,21H2,1-5H3,(H,41,46)(H,42,45)(H,43,44)/b32-22+
InChIKeySIHMALBWGILTOV-WEMUVCOSSA-N
MW725.86 g/mol
LogP7.59
Rot. Bonds17

About butyl 4-[2-[3-[[(E)-2-benzamido-3-(2,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]benzoate

butyl 4-[2-[3-[[(E)-2-benzamido-3-(2,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]benzoate (PubChem CID 19314160) has the molecular formula C40H43N3O8S and a molecular weight of 725.86 g/mol. Its IUPAC name is butyl 4-[2-[3-[[(E)-2-benzamido-3-(2,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]benzoate.

Molecular Properties

Compound Namebutyl 4-[2-[3-[[(E)-2-benzamido-3-(2,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]benzoate
PubChem CID19314160
Molecular FormulaC40H43N3O8S
Molecular Weight725.86 g/mol
Exact Mass725.28
IUPAC Namebutyl 4-[2-[3-[[(E)-2-benzamido-3-(2,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)C(CC)Sc2cccc(NC(=O)/C(=C\c3cc(OC)c(OC)cc3OC)NC(=O)c3ccccc3)c2)cc1
InChIInChI=1S/C40H43N3O8S/c1-6-8-21-51-40(47)27-17-19-29(20-18-27)41-39(46)36(7-2)52-31-16-12-15-30(24-31)42-38(45)32(43-37(44)26-13-10-9-11-14-26)22-28-23-34(49-4)35(50-5)25-33(28)48-3/h9-20,22-25,36H,6-8,21H2,1-5H3,(H,41,46)(H,42,45)(H,43,44)/b32-22+
InChIKeySIHMALBWGILTOV-WEMUVCOSSA-N
XLogP7.59
TPSA141.29 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.86
LogP ≤ 57.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-3-[3-(1-anilino-1-oxobutan-2-yl)sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
CID 19314091
N-[(E)-3-[3-[1-(4-acetylanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
CID 19314123
butyl 4-[2-[3-[[(E)-2-benzamido-3-(2-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]benzoate
CID 19309840
N-[(E)-3-oxo-3-[3-[1-oxo-1-(pyridin-4-ylamino)butan-2-yl]sulfanylanilino]-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
CID 19321218
butyl 4-[2-[3-[[(E)-2-benzamido-3-(4-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]benzoate
CID 19310128
N-[(E)-3-[3-[1-(3,5-dimethoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
CID 19314129
N-[(E)-3-[3-[1-(3-chloroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
CID 19314098
N-[(E)-3-[3-[1-(4-nitroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
CID 19314114
5-[2-[3-[[(E)-2-benzamido-3-(2,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-2-hydroxybenzoic acid
CID 19314158
ethyl 4-[[2-[3-[[(E)-2-benzamido-3-(2,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate
CID 19314194
N-[(E)-3-[3-[1-(4-acetylanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(2,5-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19308075
ethyl 4-[2-[3-[[(E)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]benzoate
CID 19308938

Frequently Asked Questions

What is the IUPAC name of butyl 4-[2-[3-[[(E)-2-benzamido-3-(2,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]benzoate?
The IUPAC name of butyl 4-[2-[3-[[(E)-2-benzamido-3-(2,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]benzoate (CID 19314160) is butyl 4-[2-[3-[[(E)-2-benzamido-3-(2,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]benzoate.
What is the SMILES notation for butyl 4-[2-[3-[[(E)-2-benzamido-3-(2,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]benzoate?
The canonical SMILES for butyl 4-[2-[3-[[(E)-2-benzamido-3-(2,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]benzoate is CCCCOC(=O)c1ccc(NC(=O)C(CC)Sc2cccc(NC(=O)/C(=C\c3cc(OC)c(OC)cc3OC)NC(=O)c3ccccc3)c2)cc1.
What is the InChIKey of butyl 4-[2-[3-[[(E)-2-benzamido-3-(2,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]benzoate?
The InChIKey is SIHMALBWGILTOV-WEMUVCOSSA-N. The full InChI is InChI=1S/C40H43N3O8S/c1-6-8-21-51-40(47)27-17-19-29(20-18-27)41-39(46)36(7-2)52-31-16-12-15-30(24-31)42-38(45)32(43-37(44)26-13-10-9-11-14-26)22-28-23-34(49-4)35(50-5)25-33(28)48-3/h9-20,22-25,36H,6-8,21H2,1-5H3,(H,41,46)(H,42,45)(H,43,44)/b32-22+.
What are the key properties of butyl 4-[2-[3-[[(E)-2-benzamido-3-(2,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]benzoate?
butyl 4-[2-[3-[[(E)-2-benzamido-3-(2,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]benzoate has a molecular weight of 725.86 g/mol, XLogP of 7.59, 17 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[2-[3-[[(E)-2-benzamido-3-(2,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]benzoate is sourced from PubChem (CID 19314160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).