methyl 4-[[(1R)-2-(cyclohexylamino)-1-(2-fluorophenyl)-2-oxoethyl]-(2-thiophen-2-ylacetyl)amino]benzoate

C28H29FN2O4S — CID 25309584

IUPACmethyl 4-[[(1R)-2-(cyclohexylamino)-1-(2-fluorophenyl)-2-oxoethyl]-(2-thiophen-2-ylacetyl)amino]benzoate
SMILESCOC(=O)c1ccc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCCC2)c2ccccc2F)cc1
InChIInChI=1S/C28H29FN2O4S/c1-35-28(34)19-13-15-21(16-14-19)31(25(32)18-22-10-7-17-36-22)26(23-11-5-6-12-24(23)29)27(33)30-20-8-3-2-4-9-20/h5-7,10-17,20,26H,2-4,8-9,18H2,1H3,(H,30,33)/t26-/m1/s1
InChIKeyKBOFOYBVFISMOD-AREMUKBSSA-N
MW508.62 g/mol
LogP5.44
Rot. Bonds8

About methyl 4-[[(1R)-2-(cyclohexylamino)-1-(2-fluorophenyl)-2-oxoethyl]-(2-thiophen-2-ylacetyl)amino]benzoate

methyl 4-[[(1R)-2-(cyclohexylamino)-1-(2-fluorophenyl)-2-oxoethyl]-(2-thiophen-2-ylacetyl)amino]benzoate (PubChem CID 25309584) has the molecular formula C28H29FN2O4S and a molecular weight of 508.62 g/mol. Its IUPAC name is methyl 4-[[(1R)-2-(cyclohexylamino)-1-(2-fluorophenyl)-2-oxoethyl]-(2-thiophen-2-ylacetyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(1R)-2-(cyclohexylamino)-1-(2-fluorophenyl)-2-oxoethyl]-(2-thiophen-2-ylacetyl)amino]benzoate
PubChem CID25309584
Molecular FormulaC28H29FN2O4S
Molecular Weight508.62 g/mol
Exact Mass508.18
IUPAC Namemethyl 4-[[(1R)-2-(cyclohexylamino)-1-(2-fluorophenyl)-2-oxoethyl]-(2-thiophen-2-ylacetyl)amino]benzoate
SMILESCOC(=O)c1ccc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCCC2)c2ccccc2F)cc1
InChIInChI=1S/C28H29FN2O4S/c1-35-28(34)19-13-15-21(16-14-19)31(25(32)18-22-10-7-17-36-22)26(23-11-5-6-12-24(23)29)27(33)30-20-8-3-2-4-9-20/h5-7,10-17,20,26H,2-4,8-9,18H2,1H3,(H,30,33)/t26-/m1/s1
InChIKeyKBOFOYBVFISMOD-AREMUKBSSA-N
XLogP5.44
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.62
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[(1R)-2-(cyclohexylamino)-1-(2-fluorophenyl)-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-(2-fluorophenyl)-2-(4-methyl-N-(2-thiophen-2-ylacetyl)anilino)acetamide
CID 3202828
methyl 4-[[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-(2-thiophen-2-ylacetyl)amino]benzoate
CID 3184916
N-cyclopentyl-2-(3,4-dimethoxy-N-(2-thiophen-2-ylacetyl)anilino)-2-(2-fluorophenyl)acetamide
CID 3202820
methyl 4-[[2-(cyclopentylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-(2-thiophen-2-ylacetyl)amino]benzoate
CID 3202452
methyl 4-[[2-(cyclohexylamino)-1-(3-methylthiophen-2-yl)-2-oxoethyl]-(2-thiophen-2-ylacetyl)amino]benzoate
CID 3191235
N-cyclopentyl-2-(2-fluorophenyl)-2-(2-fluoro-N-(2-thiophen-2-ylacetyl)anilino)acetamide
CID 3202815
(2R)-N-cyclopentyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-(2-thiophen-2-ylacetyl)amino]-2-(2-fluorophenyl)acetamide
CID 40786071
2-(4-acetyl-N-(2-thiophen-2-ylacetyl)anilino)-2-(2-chlorophenyl)-N-cyclopentylacetamide
CID 3202565
(2S)-N-cyclohexyl-2-(2-fluorophenyl)-2-[(2-methoxyphenyl)methyl-(2-thiophen-2-ylacetyl)amino]acetamide
CID 25309613
methyl 4-[[2-(benzotriazol-1-yl)acetyl]-[2-(cyclohexylamino)-1-(2-fluorophenyl)-2-oxoethyl]amino]benzoate
CID 3197904
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-[[(1R)-2-(cyclohexylamino)-1-(2-fluorophenyl)-2-oxoethyl]-(2-thiophen-2-ylacetyl)amino]benzoate?
The IUPAC name of methyl 4-[[(1R)-2-(cyclohexylamino)-1-(2-fluorophenyl)-2-oxoethyl]-(2-thiophen-2-ylacetyl)amino]benzoate (CID 25309584) is methyl 4-[[(1R)-2-(cyclohexylamino)-1-(2-fluorophenyl)-2-oxoethyl]-(2-thiophen-2-ylacetyl)amino]benzoate.
What is the SMILES notation for methyl 4-[[(1R)-2-(cyclohexylamino)-1-(2-fluorophenyl)-2-oxoethyl]-(2-thiophen-2-ylacetyl)amino]benzoate?
The canonical SMILES for methyl 4-[[(1R)-2-(cyclohexylamino)-1-(2-fluorophenyl)-2-oxoethyl]-(2-thiophen-2-ylacetyl)amino]benzoate is COC(=O)c1ccc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCCC2)c2ccccc2F)cc1.
What is the InChIKey of methyl 4-[[(1R)-2-(cyclohexylamino)-1-(2-fluorophenyl)-2-oxoethyl]-(2-thiophen-2-ylacetyl)amino]benzoate?
The InChIKey is KBOFOYBVFISMOD-AREMUKBSSA-N. The full InChI is InChI=1S/C28H29FN2O4S/c1-35-28(34)19-13-15-21(16-14-19)31(25(32)18-22-10-7-17-36-22)26(23-11-5-6-12-24(23)29)27(33)30-20-8-3-2-4-9-20/h5-7,10-17,20,26H,2-4,8-9,18H2,1H3,(H,30,33)/t26-/m1/s1.
What are the key properties of methyl 4-[[(1R)-2-(cyclohexylamino)-1-(2-fluorophenyl)-2-oxoethyl]-(2-thiophen-2-ylacetyl)amino]benzoate?
methyl 4-[[(1R)-2-(cyclohexylamino)-1-(2-fluorophenyl)-2-oxoethyl]-(2-thiophen-2-ylacetyl)amino]benzoate has a molecular weight of 508.62 g/mol, XLogP of 5.44, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(1R)-2-(cyclohexylamino)-1-(2-fluorophenyl)-2-oxoethyl]-(2-thiophen-2-ylacetyl)amino]benzoate is sourced from PubChem (CID 25309584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).