methyl 4-[[2-(cyclopentylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-(2-thiophen-2-ylacetyl)amino]benzoate

C26H28N2O5S — CID 3202452

IUPACmethyl 4-[[2-(cyclopentylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-(2-thiophen-2-ylacetyl)amino]benzoate
SMILESCOC(=O)c1ccc(N(C(=O)Cc2cccs2)C(C(=O)NC2CCCC2)c2ccc(C)o2)cc1
InChIInChI=1S/C26H28N2O5S/c1-17-9-14-22(33-17)24(25(30)27-19-6-3-4-7-19)28(23(29)16-21-8-5-15-34-21)20-12-10-18(11-13-20)26(31)32-2/h5,8-15,19,24H,3-4,6-7,16H2,1-2H3,(H,27,30)
InChIKeyNVBUDPSWCFSANT-UHFFFAOYSA-N
MW480.59 g/mol
LogP4.81
Rot. Bonds8

About methyl 4-[[2-(cyclopentylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-(2-thiophen-2-ylacetyl)amino]benzoate

methyl 4-[[2-(cyclopentylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-(2-thiophen-2-ylacetyl)amino]benzoate (PubChem CID 3202452) has the molecular formula C26H28N2O5S and a molecular weight of 480.59 g/mol. Its IUPAC name is methyl 4-[[2-(cyclopentylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-(2-thiophen-2-ylacetyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(cyclopentylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-(2-thiophen-2-ylacetyl)amino]benzoate
PubChem CID3202452
Molecular FormulaC26H28N2O5S
Molecular Weight480.59 g/mol
Exact Mass480.17
IUPAC Namemethyl 4-[[2-(cyclopentylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-(2-thiophen-2-ylacetyl)amino]benzoate
SMILESCOC(=O)c1ccc(N(C(=O)Cc2cccs2)C(C(=O)NC2CCCC2)c2ccc(C)o2)cc1
InChIInChI=1S/C26H28N2O5S/c1-17-9-14-22(33-17)24(25(30)27-19-6-3-4-7-19)28(23(29)16-21-8-5-15-34-21)20-12-10-18(11-13-20)26(31)32-2/h5,8-15,19,24H,3-4,6-7,16H2,1-2H3,(H,27,30)
InChIKeyNVBUDPSWCFSANT-UHFFFAOYSA-N
XLogP4.81
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[2-(cyclopentylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-(2-thiophen-2-ylacetyl)amino]benzoate with MolForge

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Related Compounds

methyl 4-[[2-(cyclopentylamino)-1-(2-methylphenyl)-2-oxoethyl]-(2-thiophen-2-ylacetyl)amino]benzoate
CID 3202850
N-cyclopentyl-2-(3,5-dimethyl-N-(2-thiophen-2-ylacetyl)anilino)-2-(5-methylfuran-2-yl)acetamide
CID 3202469
(2R)-N-cyclopentyl-2-(3,5-dimethyl-N-(2-thiophen-2-ylacetyl)anilino)-2-(5-methylfuran-2-yl)acetamide
CID 1435899
methyl 4-[[2-(cyclohexylamino)-1-(3-methylthiophen-2-yl)-2-oxoethyl]-(2-thiophen-2-ylacetyl)amino]benzoate
CID 3191235
methyl 4-[[(1R)-2-(cyclohexylamino)-1-(2-fluorophenyl)-2-oxoethyl]-(2-thiophen-2-ylacetyl)amino]benzoate
CID 25309584
2-(3-acetyl-N-(2-thiophen-2-ylacetyl)anilino)-N-cyclopentyl-2-(5-methylfuran-2-yl)acetamide
CID 3202455
methyl 4-[[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-(2-thiophen-2-ylacetyl)amino]benzoate
CID 3184916
2-(4-acetyl-N-(2-thiophen-2-ylacetyl)anilino)-N-cyclopentyl-2-(4-methoxyphenyl)acetamide
CID 3202734
2-(4-acetyl-N-(2-thiophen-2-ylacetyl)anilino)-N-cyclopentyl-2-(4-methylphenyl)acetamide
CID 3202897
2-(4-chlorophenyl)-N-cyclopentyl-2-(4-methoxy-N-(2-thiophen-2-ylacetyl)anilino)acetamide
CID 3202552
methyl 4-[(1R)-2-(cyclohexylamino)-1-[cyclopropyl-(2-thiophen-2-ylacetyl)amino]-2-oxoethyl]benzoate
CID 40836489
N-cyclopentyl-2-(4-methoxy-N-(2-thiophen-2-ylacetyl)anilino)-2-pyridin-4-ylacetamide
CID 3202593

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(cyclopentylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-(2-thiophen-2-ylacetyl)amino]benzoate?
The IUPAC name of methyl 4-[[2-(cyclopentylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-(2-thiophen-2-ylacetyl)amino]benzoate (CID 3202452) is methyl 4-[[2-(cyclopentylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-(2-thiophen-2-ylacetyl)amino]benzoate.
What is the SMILES notation for methyl 4-[[2-(cyclopentylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-(2-thiophen-2-ylacetyl)amino]benzoate?
The canonical SMILES for methyl 4-[[2-(cyclopentylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-(2-thiophen-2-ylacetyl)amino]benzoate is COC(=O)c1ccc(N(C(=O)Cc2cccs2)C(C(=O)NC2CCCC2)c2ccc(C)o2)cc1.
What is the InChIKey of methyl 4-[[2-(cyclopentylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-(2-thiophen-2-ylacetyl)amino]benzoate?
The InChIKey is NVBUDPSWCFSANT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O5S/c1-17-9-14-22(33-17)24(25(30)27-19-6-3-4-7-19)28(23(29)16-21-8-5-15-34-21)20-12-10-18(11-13-20)26(31)32-2/h5,8-15,19,24H,3-4,6-7,16H2,1-2H3,(H,27,30).
What are the key properties of methyl 4-[[2-(cyclopentylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-(2-thiophen-2-ylacetyl)amino]benzoate?
methyl 4-[[2-(cyclopentylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-(2-thiophen-2-ylacetyl)amino]benzoate has a molecular weight of 480.59 g/mol, XLogP of 4.81, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(cyclopentylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-(2-thiophen-2-ylacetyl)amino]benzoate is sourced from PubChem (CID 3202452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).