ethyl 4-[2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylbutanoylamino]benzoate

C27H28N2O5S — CID 18905713

IUPACethyl 4-[2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylbutanoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(CC)Sc2cccc(NC(=O)COc3ccccc3)c2)cc1
InChIInChI=1S/C27H28N2O5S/c1-3-24(26(31)29-20-15-13-19(14-16-20)27(32)33-4-2)35-23-12-8-9-21(17-23)28-25(30)18-34-22-10-6-5-7-11-22/h5-17,24H,3-4,18H2,1-2H3,(H,28,30)(H,29,31)
InChIKeyOHLIEVQPMRZYIB-UHFFFAOYSA-N
MW492.60 g/mol
LogP5.39
Rot. Bonds11

About ethyl 4-[2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylbutanoylamino]benzoate

ethyl 4-[2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylbutanoylamino]benzoate (PubChem CID 18905713) has the molecular formula C27H28N2O5S and a molecular weight of 492.60 g/mol. Its IUPAC name is ethyl 4-[2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylbutanoylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylbutanoylamino]benzoate
PubChem CID18905713
Molecular FormulaC27H28N2O5S
Molecular Weight492.60 g/mol
Exact Mass492.17
IUPAC Nameethyl 4-[2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylbutanoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(CC)Sc2cccc(NC(=O)COc3ccccc3)c2)cc1
InChIInChI=1S/C27H28N2O5S/c1-3-24(26(31)29-20-15-13-19(14-16-20)27(32)33-4-2)35-23-12-8-9-21(17-23)28-25(30)18-34-22-10-6-5-7-11-22/h5-17,24H,3-4,18H2,1-2H3,(H,28,30)(H,29,31)
InChIKeyOHLIEVQPMRZYIB-UHFFFAOYSA-N
XLogP5.39
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.60
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylbutanoylamino]benzoate with MolForge

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Related Compounds

3-[2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylbutanoylamino]benzoic acid
CID 18905739
ethyl 4-[2-[3-[(4-methylbenzoyl)amino]phenyl]sulfanylbutanoylamino]benzoate
CID 18907153
ethyl 6-acetyl-2-[2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 18910910
ethyl 2-[2-[2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylbutanoylamino]-1,3-thiazol-4-yl]acetate
CID 19298634
N-(4-phenoxyphenyl)-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide
CID 18906022
N-[3-[1-(4-ethoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide
CID 18907461
N-(4-acetylphenyl)-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide
CID 18906002
4-[3-[2-(4-ethoxycarbonylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid
CID 18897229
ethyl 4-[2-[3-[[(E)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]benzoate
CID 19308938
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylbutanamide
CID 18905709
4-methoxy-N-[3-[1-oxo-1-(4-phenoxyanilino)butan-2-yl]sulfanylphenyl]benzamide
CID 18903718
N-naphthalen-2-yl-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide
CID 18906004

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylbutanoylamino]benzoate?
The IUPAC name of ethyl 4-[2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylbutanoylamino]benzoate (CID 18905713) is ethyl 4-[2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylbutanoylamino]benzoate.
What is the SMILES notation for ethyl 4-[2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylbutanoylamino]benzoate?
The canonical SMILES for ethyl 4-[2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylbutanoylamino]benzoate is CCOC(=O)c1ccc(NC(=O)C(CC)Sc2cccc(NC(=O)COc3ccccc3)c2)cc1.
What is the InChIKey of ethyl 4-[2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylbutanoylamino]benzoate?
The InChIKey is OHLIEVQPMRZYIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O5S/c1-3-24(26(31)29-20-15-13-19(14-16-20)27(32)33-4-2)35-23-12-8-9-21(17-23)28-25(30)18-34-22-10-6-5-7-11-22/h5-17,24H,3-4,18H2,1-2H3,(H,28,30)(H,29,31).
What are the key properties of ethyl 4-[2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylbutanoylamino]benzoate?
ethyl 4-[2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylbutanoylamino]benzoate has a molecular weight of 492.60 g/mol, XLogP of 5.39, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylbutanoylamino]benzoate is sourced from PubChem (CID 18905713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).