ethyl 4-[[2-[3-(pentanoylamino)phenyl]sulfanyl-2-phenylacetyl]amino]benzoate

C28H30N2O4S — CID 18903193

IUPACethyl 4-[[2-[3-(pentanoylamino)phenyl]sulfanyl-2-phenylacetyl]amino]benzoate
SMILESCCCCC(=O)Nc1cccc(SC(C(=O)Nc2ccc(C(=O)OCC)cc2)c2ccccc2)c1
InChIInChI=1S/C28H30N2O4S/c1-3-5-14-25(31)29-23-12-9-13-24(19-23)35-26(20-10-7-6-8-11-20)27(32)30-22-17-15-21(16-18-22)28(33)34-4-2/h6-13,15-19,26H,3-5,14H2,1-2H3,(H,29,31)(H,30,32)
InChIKeyRVJHPBMXJYQTAL-UHFFFAOYSA-N
MW490.63 g/mol
LogP6.46
Rot. Bonds11

About ethyl 4-[[2-[3-(pentanoylamino)phenyl]sulfanyl-2-phenylacetyl]amino]benzoate

ethyl 4-[[2-[3-(pentanoylamino)phenyl]sulfanyl-2-phenylacetyl]amino]benzoate (PubChem CID 18903193) has the molecular formula C28H30N2O4S and a molecular weight of 490.63 g/mol. Its IUPAC name is ethyl 4-[[2-[3-(pentanoylamino)phenyl]sulfanyl-2-phenylacetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[3-(pentanoylamino)phenyl]sulfanyl-2-phenylacetyl]amino]benzoate
PubChem CID18903193
Molecular FormulaC28H30N2O4S
Molecular Weight490.63 g/mol
Exact Mass490.19
IUPAC Nameethyl 4-[[2-[3-(pentanoylamino)phenyl]sulfanyl-2-phenylacetyl]amino]benzoate
SMILESCCCCC(=O)Nc1cccc(SC(C(=O)Nc2ccc(C(=O)OCC)cc2)c2ccccc2)c1
InChIInChI=1S/C28H30N2O4S/c1-3-5-14-25(31)29-23-12-9-13-24(19-23)35-26(20-10-7-6-8-11-20)27(32)30-22-17-15-21(16-18-22)28(33)34-4-2/h6-13,15-19,26H,3-5,14H2,1-2H3,(H,29,31)(H,30,32)
InChIKeyRVJHPBMXJYQTAL-UHFFFAOYSA-N
XLogP6.46
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.63
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[[2-[3-(pentanoylamino)phenyl]sulfanyl-2-phenylacetyl]amino]benzoate with MolForge

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Related Compounds

4-[3-[2-(4-ethoxycarbonylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid
CID 18897229
N-[3-[2-(4-acetamidoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide
CID 18903222
(E)-4-[3-[2-(4-butoxycarbonylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 18896979
N-[3-[2-(4-acetamidoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide
CID 18901782
butyl 4-[2-[3-(pentanoylamino)phenyl]sulfanylpropanoylamino]benzoate
CID 18903015
N-[3-[2-(naphthalen-1-ylamino)-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide
CID 18903197
ethyl 2-[[2-[3-(pentanoylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 18909737
N-[3-[2-(3-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide
CID 18901747
N-[3-[2-(2-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide
CID 18903168
N-[4-[2-(3,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide
CID 23098739
N-[3-[2-(2,3-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide
CID 18903175
6-[[3-[2-(4-butoxycarbonylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 18896403

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[3-(pentanoylamino)phenyl]sulfanyl-2-phenylacetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[3-(pentanoylamino)phenyl]sulfanyl-2-phenylacetyl]amino]benzoate (CID 18903193) is ethyl 4-[[2-[3-(pentanoylamino)phenyl]sulfanyl-2-phenylacetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[3-(pentanoylamino)phenyl]sulfanyl-2-phenylacetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[3-(pentanoylamino)phenyl]sulfanyl-2-phenylacetyl]amino]benzoate is CCCCC(=O)Nc1cccc(SC(C(=O)Nc2ccc(C(=O)OCC)cc2)c2ccccc2)c1.
What is the InChIKey of ethyl 4-[[2-[3-(pentanoylamino)phenyl]sulfanyl-2-phenylacetyl]amino]benzoate?
The InChIKey is RVJHPBMXJYQTAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O4S/c1-3-5-14-25(31)29-23-12-9-13-24(19-23)35-26(20-10-7-6-8-11-20)27(32)30-22-17-15-21(16-18-22)28(33)34-4-2/h6-13,15-19,26H,3-5,14H2,1-2H3,(H,29,31)(H,30,32).
What are the key properties of ethyl 4-[[2-[3-(pentanoylamino)phenyl]sulfanyl-2-phenylacetyl]amino]benzoate?
ethyl 4-[[2-[3-(pentanoylamino)phenyl]sulfanyl-2-phenylacetyl]amino]benzoate has a molecular weight of 490.63 g/mol, XLogP of 6.46, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[3-(pentanoylamino)phenyl]sulfanyl-2-phenylacetyl]amino]benzoate is sourced from PubChem (CID 18903193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).