methyl 4-[[2-(cyclopentylamino)-1-(2-methylphenyl)-2-oxoethyl]-(2-thiophen-2-ylacetyl)amino]benzoate

C28H30N2O4S — CID 3202850

IUPACmethyl 4-[[2-(cyclopentylamino)-1-(2-methylphenyl)-2-oxoethyl]-(2-thiophen-2-ylacetyl)amino]benzoate
SMILESCOC(=O)c1ccc(N(C(=O)Cc2cccs2)C(C(=O)NC2CCCC2)c2ccccc2C)cc1
InChIInChI=1S/C28H30N2O4S/c1-19-8-3-6-12-24(19)26(27(32)29-21-9-4-5-10-21)30(25(31)18-23-11-7-17-35-23)22-15-13-20(14-16-22)28(33)34-2/h3,6-8,11-17,21,26H,4-5,9-10,18H2,1-2H3,(H,29,32)
InChIKeyXBSXLEIVZKFLGA-UHFFFAOYSA-N
MW490.63 g/mol
LogP5.22
Rot. Bonds8

About methyl 4-[[2-(cyclopentylamino)-1-(2-methylphenyl)-2-oxoethyl]-(2-thiophen-2-ylacetyl)amino]benzoate

methyl 4-[[2-(cyclopentylamino)-1-(2-methylphenyl)-2-oxoethyl]-(2-thiophen-2-ylacetyl)amino]benzoate (PubChem CID 3202850) has the molecular formula C28H30N2O4S and a molecular weight of 490.63 g/mol. Its IUPAC name is methyl 4-[[2-(cyclopentylamino)-1-(2-methylphenyl)-2-oxoethyl]-(2-thiophen-2-ylacetyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(cyclopentylamino)-1-(2-methylphenyl)-2-oxoethyl]-(2-thiophen-2-ylacetyl)amino]benzoate
PubChem CID3202850
Molecular FormulaC28H30N2O4S
Molecular Weight490.63 g/mol
Exact Mass490.19
IUPAC Namemethyl 4-[[2-(cyclopentylamino)-1-(2-methylphenyl)-2-oxoethyl]-(2-thiophen-2-ylacetyl)amino]benzoate
SMILESCOC(=O)c1ccc(N(C(=O)Cc2cccs2)C(C(=O)NC2CCCC2)c2ccccc2C)cc1
InChIInChI=1S/C28H30N2O4S/c1-19-8-3-6-12-24(19)26(27(32)29-21-9-4-5-10-21)30(25(31)18-23-11-7-17-35-23)22-15-13-20(14-16-22)28(33)34-2/h3,6-8,11-17,21,26H,4-5,9-10,18H2,1-2H3,(H,29,32)
InChIKeyXBSXLEIVZKFLGA-UHFFFAOYSA-N
XLogP5.22
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.63
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[2-(cyclopentylamino)-1-(2-methylphenyl)-2-oxoethyl]-(2-thiophen-2-ylacetyl)amino]benzoate with MolForge

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Related Compounds

methyl 4-[[(1R)-2-(cyclohexylamino)-1-(2-fluorophenyl)-2-oxoethyl]-(2-thiophen-2-ylacetyl)amino]benzoate
CID 25309584
methyl 4-[[2-(cyclohexylamino)-1-(3-methylthiophen-2-yl)-2-oxoethyl]-(2-thiophen-2-ylacetyl)amino]benzoate
CID 3191235
methyl 4-[[2-(cyclopentylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-(2-thiophen-2-ylacetyl)amino]benzoate
CID 3202452
N-cyclopentyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-(2-thiophen-2-ylacetyl)amino]-2-(2-methylphenyl)acetamide
CID 3202859
methyl 4-[[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-(2-thiophen-2-ylacetyl)amino]benzoate
CID 3184916
N-cyclopentyl-2-(2-fluorophenyl)-2-(4-methyl-N-(2-thiophen-2-ylacetyl)anilino)acetamide
CID 3202828
2-(3-chloro-N-(2-thiophen-2-ylacetyl)anilino)-N-cyclohexyl-2-(2-methylphenyl)acetamide
CID 56645149
2-(4-acetyl-N-(2-thiophen-2-ylacetyl)anilino)-2-(2-chlorophenyl)-N-cyclopentylacetamide
CID 3202565
N-cyclopentyl-2-(2-ethoxyphenyl)-2-(2-methyl-N-(2-thiophen-2-ylacetyl)anilino)acetamide
CID 3202650
2-(4-acetyl-N-(2-thiophen-2-ylacetyl)anilino)-N-cyclopentyl-2-(4-methylphenyl)acetamide
CID 3202897
2-(4-acetyl-N-(2-thiophen-2-ylacetyl)anilino)-N-cyclopentyl-2-(4-methoxyphenyl)acetamide
CID 3202734
methyl 4-[(1R)-2-(cyclohexylamino)-1-[cyclopropyl-(2-thiophen-2-ylacetyl)amino]-2-oxoethyl]benzoate
CID 40836489

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(cyclopentylamino)-1-(2-methylphenyl)-2-oxoethyl]-(2-thiophen-2-ylacetyl)amino]benzoate?
The IUPAC name of methyl 4-[[2-(cyclopentylamino)-1-(2-methylphenyl)-2-oxoethyl]-(2-thiophen-2-ylacetyl)amino]benzoate (CID 3202850) is methyl 4-[[2-(cyclopentylamino)-1-(2-methylphenyl)-2-oxoethyl]-(2-thiophen-2-ylacetyl)amino]benzoate.
What is the SMILES notation for methyl 4-[[2-(cyclopentylamino)-1-(2-methylphenyl)-2-oxoethyl]-(2-thiophen-2-ylacetyl)amino]benzoate?
The canonical SMILES for methyl 4-[[2-(cyclopentylamino)-1-(2-methylphenyl)-2-oxoethyl]-(2-thiophen-2-ylacetyl)amino]benzoate is COC(=O)c1ccc(N(C(=O)Cc2cccs2)C(C(=O)NC2CCCC2)c2ccccc2C)cc1.
What is the InChIKey of methyl 4-[[2-(cyclopentylamino)-1-(2-methylphenyl)-2-oxoethyl]-(2-thiophen-2-ylacetyl)amino]benzoate?
The InChIKey is XBSXLEIVZKFLGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O4S/c1-19-8-3-6-12-24(19)26(27(32)29-21-9-4-5-10-21)30(25(31)18-23-11-7-17-35-23)22-15-13-20(14-16-22)28(33)34-2/h3,6-8,11-17,21,26H,4-5,9-10,18H2,1-2H3,(H,29,32).
What are the key properties of methyl 4-[[2-(cyclopentylamino)-1-(2-methylphenyl)-2-oxoethyl]-(2-thiophen-2-ylacetyl)amino]benzoate?
methyl 4-[[2-(cyclopentylamino)-1-(2-methylphenyl)-2-oxoethyl]-(2-thiophen-2-ylacetyl)amino]benzoate has a molecular weight of 490.63 g/mol, XLogP of 5.22, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(cyclopentylamino)-1-(2-methylphenyl)-2-oxoethyl]-(2-thiophen-2-ylacetyl)amino]benzoate is sourced from PubChem (CID 3202850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).