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

C25H30N2O4S — CID 3191172

IUPACmethyl 4-[2-(cyclohexylamino)-1-[cyclopropyl-(2-thiophen-2-ylacetyl)amino]-2-oxoethyl]benzoate
SMILESCOC(=O)c1ccc(C(C(=O)NC2CCCCC2)N(C(=O)Cc2cccs2)C2CC2)cc1
InChIInChI=1S/C25H30N2O4S/c1-31-25(30)18-11-9-17(10-12-18)23(24(29)26-19-6-3-2-4-7-19)27(20-13-14-20)22(28)16-21-8-5-15-32-21/h5,8-12,15,19-20,23H,2-4,6-7,13-14,16H2,1H3,(H,26,29)
InChIKeyAKAHVJKOOIJHRE-UHFFFAOYSA-N
MW454.59 g/mol
LogP4.26
Rot. Bonds8

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

methyl 4-[2-(cyclohexylamino)-1-[cyclopropyl-(2-thiophen-2-ylacetyl)amino]-2-oxoethyl]benzoate (PubChem CID 3191172) has the molecular formula C25H30N2O4S and a molecular weight of 454.59 g/mol. Its IUPAC name is methyl 4-[2-(cyclohexylamino)-1-[cyclopropyl-(2-thiophen-2-ylacetyl)amino]-2-oxoethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-(cyclohexylamino)-1-[cyclopropyl-(2-thiophen-2-ylacetyl)amino]-2-oxoethyl]benzoate
PubChem CID3191172
Molecular FormulaC25H30N2O4S
Molecular Weight454.59 g/mol
Exact Mass454.19
IUPAC Namemethyl 4-[2-(cyclohexylamino)-1-[cyclopropyl-(2-thiophen-2-ylacetyl)amino]-2-oxoethyl]benzoate
SMILESCOC(=O)c1ccc(C(C(=O)NC2CCCCC2)N(C(=O)Cc2cccs2)C2CC2)cc1
InChIInChI=1S/C25H30N2O4S/c1-31-25(30)18-11-9-17(10-12-18)23(24(29)26-19-6-3-2-4-7-19)27(20-13-14-20)22(28)16-21-8-5-15-32-21/h5,8-12,15,19-20,23H,2-4,6-7,13-14,16H2,1H3,(H,26,29)
InChIKeyAKAHVJKOOIJHRE-UHFFFAOYSA-N
XLogP4.26
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.59
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[2-(cyclohexylamino)-1-[cyclopropyl-(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-[cyclopropyl-(2-thiophen-2-ylacetyl)amino]-2-oxoethyl]benzoate?
The IUPAC name of methyl 4-[2-(cyclohexylamino)-1-[cyclopropyl-(2-thiophen-2-ylacetyl)amino]-2-oxoethyl]benzoate (CID 3191172) is methyl 4-[2-(cyclohexylamino)-1-[cyclopropyl-(2-thiophen-2-ylacetyl)amino]-2-oxoethyl]benzoate.
What is the SMILES notation for methyl 4-[2-(cyclohexylamino)-1-[cyclopropyl-(2-thiophen-2-ylacetyl)amino]-2-oxoethyl]benzoate?
The canonical SMILES for methyl 4-[2-(cyclohexylamino)-1-[cyclopropyl-(2-thiophen-2-ylacetyl)amino]-2-oxoethyl]benzoate is COC(=O)c1ccc(C(C(=O)NC2CCCCC2)N(C(=O)Cc2cccs2)C2CC2)cc1.
What is the InChIKey of methyl 4-[2-(cyclohexylamino)-1-[cyclopropyl-(2-thiophen-2-ylacetyl)amino]-2-oxoethyl]benzoate?
The InChIKey is AKAHVJKOOIJHRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O4S/c1-31-25(30)18-11-9-17(10-12-18)23(24(29)26-19-6-3-2-4-7-19)27(20-13-14-20)22(28)16-21-8-5-15-32-21/h5,8-12,15,19-20,23H,2-4,6-7,13-14,16H2,1H3,(H,26,29).
What are the key properties of methyl 4-[2-(cyclohexylamino)-1-[cyclopropyl-(2-thiophen-2-ylacetyl)amino]-2-oxoethyl]benzoate?
methyl 4-[2-(cyclohexylamino)-1-[cyclopropyl-(2-thiophen-2-ylacetyl)amino]-2-oxoethyl]benzoate has a molecular weight of 454.59 g/mol, XLogP of 4.26, 8 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-[cyclopropyl-(2-thiophen-2-ylacetyl)amino]-2-oxoethyl]benzoate is sourced from PubChem (CID 3191172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).