methyl 4-[2-(cyclohexylamino)-2-oxo-1-[2-phenylethyl-(2-thiophen-2-ylacetyl)amino]ethyl]benzoate

C30H34N2O4S — CID 3191168

IUPACmethyl 4-[2-(cyclohexylamino)-2-oxo-1-[2-phenylethyl-(2-thiophen-2-ylacetyl)amino]ethyl]benzoate
SMILESCOC(=O)c1ccc(C(C(=O)NC2CCCCC2)N(CCc2ccccc2)C(=O)Cc2cccs2)cc1
InChIInChI=1S/C30H34N2O4S/c1-36-30(35)24-16-14-23(15-17-24)28(29(34)31-25-11-6-3-7-12-25)32(19-18-22-9-4-2-5-10-22)27(33)21-26-13-8-20-37-26/h2,4-5,8-10,13-17,20,25,28H,3,6-7,11-12,18-19,21H2,1H3,(H,31,34)
InChIKeyKSKPJJWNYQBUBM-UHFFFAOYSA-N
MW518.68 g/mol
LogP5.34
Rot. Bonds10

About methyl 4-[2-(cyclohexylamino)-2-oxo-1-[2-phenylethyl-(2-thiophen-2-ylacetyl)amino]ethyl]benzoate

methyl 4-[2-(cyclohexylamino)-2-oxo-1-[2-phenylethyl-(2-thiophen-2-ylacetyl)amino]ethyl]benzoate (PubChem CID 3191168) has the molecular formula C30H34N2O4S and a molecular weight of 518.68 g/mol. Its IUPAC name is methyl 4-[2-(cyclohexylamino)-2-oxo-1-[2-phenylethyl-(2-thiophen-2-ylacetyl)amino]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-(cyclohexylamino)-2-oxo-1-[2-phenylethyl-(2-thiophen-2-ylacetyl)amino]ethyl]benzoate
PubChem CID3191168
Molecular FormulaC30H34N2O4S
Molecular Weight518.68 g/mol
Exact Mass518.22
IUPAC Namemethyl 4-[2-(cyclohexylamino)-2-oxo-1-[2-phenylethyl-(2-thiophen-2-ylacetyl)amino]ethyl]benzoate
SMILESCOC(=O)c1ccc(C(C(=O)NC2CCCCC2)N(CCc2ccccc2)C(=O)Cc2cccs2)cc1
InChIInChI=1S/C30H34N2O4S/c1-36-30(35)24-16-14-23(15-17-24)28(29(34)31-25-11-6-3-7-12-25)32(19-18-22-9-4-2-5-10-22)27(33)21-26-13-8-20-37-26/h2,4-5,8-10,13-17,20,25,28H,3,6-7,11-12,18-19,21H2,1H3,(H,31,34)
InChIKeyKSKPJJWNYQBUBM-UHFFFAOYSA-N
XLogP5.34
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.68
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[2-(cyclohexylamino)-2-oxo-1-[2-phenylethyl-(2-thiophen-2-ylacetyl)amino]ethyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(cyclohexylamino)-2-oxo-1-[2-phenylethyl-(2-thiophen-2-ylacetyl)amino]ethyl]benzoate?
The IUPAC name of methyl 4-[2-(cyclohexylamino)-2-oxo-1-[2-phenylethyl-(2-thiophen-2-ylacetyl)amino]ethyl]benzoate (CID 3191168) is methyl 4-[2-(cyclohexylamino)-2-oxo-1-[2-phenylethyl-(2-thiophen-2-ylacetyl)amino]ethyl]benzoate.
What is the SMILES notation for methyl 4-[2-(cyclohexylamino)-2-oxo-1-[2-phenylethyl-(2-thiophen-2-ylacetyl)amino]ethyl]benzoate?
The canonical SMILES for methyl 4-[2-(cyclohexylamino)-2-oxo-1-[2-phenylethyl-(2-thiophen-2-ylacetyl)amino]ethyl]benzoate is COC(=O)c1ccc(C(C(=O)NC2CCCCC2)N(CCc2ccccc2)C(=O)Cc2cccs2)cc1.
What is the InChIKey of methyl 4-[2-(cyclohexylamino)-2-oxo-1-[2-phenylethyl-(2-thiophen-2-ylacetyl)amino]ethyl]benzoate?
The InChIKey is KSKPJJWNYQBUBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N2O4S/c1-36-30(35)24-16-14-23(15-17-24)28(29(34)31-25-11-6-3-7-12-25)32(19-18-22-9-4-2-5-10-22)27(33)21-26-13-8-20-37-26/h2,4-5,8-10,13-17,20,25,28H,3,6-7,11-12,18-19,21H2,1H3,(H,31,34).
What are the key properties of methyl 4-[2-(cyclohexylamino)-2-oxo-1-[2-phenylethyl-(2-thiophen-2-ylacetyl)amino]ethyl]benzoate?
methyl 4-[2-(cyclohexylamino)-2-oxo-1-[2-phenylethyl-(2-thiophen-2-ylacetyl)amino]ethyl]benzoate has a molecular weight of 518.68 g/mol, XLogP of 5.34, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(cyclohexylamino)-2-oxo-1-[2-phenylethyl-(2-thiophen-2-ylacetyl)amino]ethyl]benzoate is sourced from PubChem (CID 3191168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).