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

C29H31FN2O4S — CID 3191165

IUPACmethyl 4-[2-(cyclohexylamino)-1-[(4-fluorophenyl)methyl-(2-thiophen-2-ylacetyl)amino]-2-oxoethyl]benzoate
SMILESCOC(=O)c1ccc(C(C(=O)NC2CCCCC2)N(Cc2ccc(F)cc2)C(=O)Cc2cccs2)cc1
InChIInChI=1S/C29H31FN2O4S/c1-36-29(35)22-13-11-21(12-14-22)27(28(34)31-24-6-3-2-4-7-24)32(19-20-9-15-23(30)16-10-20)26(33)18-25-8-5-17-37-25/h5,8-17,24,27H,2-4,6-7,18-19H2,1H3,(H,31,34)
InChIKeyCISUNQSXYAULFY-UHFFFAOYSA-N
MW522.64 g/mol
LogP5.44
Rot. Bonds9

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

methyl 4-[2-(cyclohexylamino)-1-[(4-fluorophenyl)methyl-(2-thiophen-2-ylacetyl)amino]-2-oxoethyl]benzoate (PubChem CID 3191165) has the molecular formula C29H31FN2O4S and a molecular weight of 522.64 g/mol. Its IUPAC name is methyl 4-[2-(cyclohexylamino)-1-[(4-fluorophenyl)methyl-(2-thiophen-2-ylacetyl)amino]-2-oxoethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-(cyclohexylamino)-1-[(4-fluorophenyl)methyl-(2-thiophen-2-ylacetyl)amino]-2-oxoethyl]benzoate
PubChem CID3191165
Molecular FormulaC29H31FN2O4S
Molecular Weight522.64 g/mol
Exact Mass522.20
IUPAC Namemethyl 4-[2-(cyclohexylamino)-1-[(4-fluorophenyl)methyl-(2-thiophen-2-ylacetyl)amino]-2-oxoethyl]benzoate
SMILESCOC(=O)c1ccc(C(C(=O)NC2CCCCC2)N(Cc2ccc(F)cc2)C(=O)Cc2cccs2)cc1
InChIInChI=1S/C29H31FN2O4S/c1-36-29(35)22-13-11-21(12-14-22)27(28(34)31-24-6-3-2-4-7-24)32(19-20-9-15-23(30)16-10-20)26(33)18-25-8-5-17-37-25/h5,8-17,24,27H,2-4,6-7,18-19H2,1H3,(H,31,34)
InChIKeyCISUNQSXYAULFY-UHFFFAOYSA-N
XLogP5.44
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.64
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(cyclohexylamino)-1-[(4-fluorophenyl)methyl-(2-thiophen-2-ylacetyl)amino]-2-oxoethyl]benzoate?
The IUPAC name of methyl 4-[2-(cyclohexylamino)-1-[(4-fluorophenyl)methyl-(2-thiophen-2-ylacetyl)amino]-2-oxoethyl]benzoate (CID 3191165) is methyl 4-[2-(cyclohexylamino)-1-[(4-fluorophenyl)methyl-(2-thiophen-2-ylacetyl)amino]-2-oxoethyl]benzoate.
What is the SMILES notation for methyl 4-[2-(cyclohexylamino)-1-[(4-fluorophenyl)methyl-(2-thiophen-2-ylacetyl)amino]-2-oxoethyl]benzoate?
The canonical SMILES for methyl 4-[2-(cyclohexylamino)-1-[(4-fluorophenyl)methyl-(2-thiophen-2-ylacetyl)amino]-2-oxoethyl]benzoate is COC(=O)c1ccc(C(C(=O)NC2CCCCC2)N(Cc2ccc(F)cc2)C(=O)Cc2cccs2)cc1.
What is the InChIKey of methyl 4-[2-(cyclohexylamino)-1-[(4-fluorophenyl)methyl-(2-thiophen-2-ylacetyl)amino]-2-oxoethyl]benzoate?
The InChIKey is CISUNQSXYAULFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN2O4S/c1-36-29(35)22-13-11-21(12-14-22)27(28(34)31-24-6-3-2-4-7-24)32(19-20-9-15-23(30)16-10-20)26(33)18-25-8-5-17-37-25/h5,8-17,24,27H,2-4,6-7,18-19H2,1H3,(H,31,34).
What are the key properties of methyl 4-[2-(cyclohexylamino)-1-[(4-fluorophenyl)methyl-(2-thiophen-2-ylacetyl)amino]-2-oxoethyl]benzoate?
methyl 4-[2-(cyclohexylamino)-1-[(4-fluorophenyl)methyl-(2-thiophen-2-ylacetyl)amino]-2-oxoethyl]benzoate has a molecular weight of 522.64 g/mol, XLogP of 5.44, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(cyclohexylamino)-1-[(4-fluorophenyl)methyl-(2-thiophen-2-ylacetyl)amino]-2-oxoethyl]benzoate is sourced from PubChem (CID 3191165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).