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

C29H32N2O4S — CID 3191162

IUPACmethyl 4-[1-[benzyl-(2-thiophen-2-ylacetyl)amino]-2-(cyclohexylamino)-2-oxoethyl]benzoate
SMILESCOC(=O)c1ccc(C(C(=O)NC2CCCCC2)N(Cc2ccccc2)C(=O)Cc2cccs2)cc1
InChIInChI=1S/C29H32N2O4S/c1-35-29(34)23-16-14-22(15-17-23)27(28(33)30-24-11-6-3-7-12-24)31(20-21-9-4-2-5-10-21)26(32)19-25-13-8-18-36-25/h2,4-5,8-10,13-18,24,27H,3,6-7,11-12,19-20H2,1H3,(H,30,33)
InChIKeyXEYHWRWWSDHXFV-UHFFFAOYSA-N
MW504.65 g/mol
LogP5.30
Rot. Bonds9

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

methyl 4-[1-[benzyl-(2-thiophen-2-ylacetyl)amino]-2-(cyclohexylamino)-2-oxoethyl]benzoate (PubChem CID 3191162) has the molecular formula C29H32N2O4S and a molecular weight of 504.65 g/mol. Its IUPAC name is methyl 4-[1-[benzyl-(2-thiophen-2-ylacetyl)amino]-2-(cyclohexylamino)-2-oxoethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[1-[benzyl-(2-thiophen-2-ylacetyl)amino]-2-(cyclohexylamino)-2-oxoethyl]benzoate
PubChem CID3191162
Molecular FormulaC29H32N2O4S
Molecular Weight504.65 g/mol
Exact Mass504.21
IUPAC Namemethyl 4-[1-[benzyl-(2-thiophen-2-ylacetyl)amino]-2-(cyclohexylamino)-2-oxoethyl]benzoate
SMILESCOC(=O)c1ccc(C(C(=O)NC2CCCCC2)N(Cc2ccccc2)C(=O)Cc2cccs2)cc1
InChIInChI=1S/C29H32N2O4S/c1-35-29(34)23-16-14-22(15-17-23)27(28(33)30-24-11-6-3-7-12-24)31(20-21-9-4-2-5-10-21)26(32)19-25-13-8-18-36-25/h2,4-5,8-10,13-18,24,27H,3,6-7,11-12,19-20H2,1H3,(H,30,33)
InChIKeyXEYHWRWWSDHXFV-UHFFFAOYSA-N
XLogP5.30
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.65
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-[benzyl-(2-thiophen-2-ylacetyl)amino]-2-(cyclohexylamino)-2-oxoethyl]benzoate?
The IUPAC name of methyl 4-[1-[benzyl-(2-thiophen-2-ylacetyl)amino]-2-(cyclohexylamino)-2-oxoethyl]benzoate (CID 3191162) is methyl 4-[1-[benzyl-(2-thiophen-2-ylacetyl)amino]-2-(cyclohexylamino)-2-oxoethyl]benzoate.
What is the SMILES notation for methyl 4-[1-[benzyl-(2-thiophen-2-ylacetyl)amino]-2-(cyclohexylamino)-2-oxoethyl]benzoate?
The canonical SMILES for methyl 4-[1-[benzyl-(2-thiophen-2-ylacetyl)amino]-2-(cyclohexylamino)-2-oxoethyl]benzoate is COC(=O)c1ccc(C(C(=O)NC2CCCCC2)N(Cc2ccccc2)C(=O)Cc2cccs2)cc1.
What is the InChIKey of methyl 4-[1-[benzyl-(2-thiophen-2-ylacetyl)amino]-2-(cyclohexylamino)-2-oxoethyl]benzoate?
The InChIKey is XEYHWRWWSDHXFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O4S/c1-35-29(34)23-16-14-22(15-17-23)27(28(33)30-24-11-6-3-7-12-24)31(20-21-9-4-2-5-10-21)26(32)19-25-13-8-18-36-25/h2,4-5,8-10,13-18,24,27H,3,6-7,11-12,19-20H2,1H3,(H,30,33).
What are the key properties of methyl 4-[1-[benzyl-(2-thiophen-2-ylacetyl)amino]-2-(cyclohexylamino)-2-oxoethyl]benzoate?
methyl 4-[1-[benzyl-(2-thiophen-2-ylacetyl)amino]-2-(cyclohexylamino)-2-oxoethyl]benzoate has a molecular weight of 504.65 g/mol, XLogP of 5.30, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-[benzyl-(2-thiophen-2-ylacetyl)amino]-2-(cyclohexylamino)-2-oxoethyl]benzoate is sourced from PubChem (CID 3191162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).