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

C30H34N2O5S — CID 3191164

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

methyl 4-[2-(cyclohexylamino)-1-[(2-methoxyphenyl)methyl-(2-thiophen-2-ylacetyl)amino]-2-oxoethyl]benzoate (PubChem CID 3191164) has the molecular formula C30H34N2O5S and a molecular weight of 534.68 g/mol. Its IUPAC name is methyl 4-[2-(cyclohexylamino)-1-[(2-methoxyphenyl)methyl-(2-thiophen-2-ylacetyl)amino]-2-oxoethyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[2-(cyclohexylamino)-1-[(2-methoxyphenyl)methyl-(2-thiophen-2-ylacetyl)amino]-2-oxoethyl]benzoate
• PubChem CID: 3191164
• Molecular Formula: C30H34N2O5S
• Molecular Weight: 534.68 g/mol
• Exact Mass: 534.22
• IUPAC Name: methyl 4-[2-(cyclohexylamino)-1-[(2-methoxyphenyl)methyl-(2-thiophen-2-ylacetyl)amino]-2-oxoethyl]benzoate
• SMILES: COC(=O)c1ccc(C(C(=O)NC2CCCCC2)N(Cc2ccccc2OC)C(=O)Cc2cccs2)cc1
• InChI: InChI=1S/C30H34N2O5S/c1-36-26-13-7-6-9-23(26)20-32(27(33)19-25-12-8-18-38-25)28(29(34)31-24-10-4-3-5-11-24)21-14-16-22(17-15-21)30(35)37-2/h6-9,12-18,24,28H,3-5,10-11,19-20H2,1-2H3,(H,31,34)
• InChIKey: VCIWAHAUBLMKLI-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.68
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(cyclohexylamino)-1-[(2-methoxyphenyl)methyl-(2-thiophen-2-ylacetyl)amino]-2-oxoethyl]benzoate?

The IUPAC name of methyl 4-[2-(cyclohexylamino)-1-[(2-methoxyphenyl)methyl-(2-thiophen-2-ylacetyl)amino]-2-oxoethyl]benzoate (CID 3191164) is methyl 4-[2-(cyclohexylamino)-1-[(2-methoxyphenyl)methyl-(2-thiophen-2-ylacetyl)amino]-2-oxoethyl]benzoate.

What is the SMILES notation for methyl 4-[2-(cyclohexylamino)-1-[(2-methoxyphenyl)methyl-(2-thiophen-2-ylacetyl)amino]-2-oxoethyl]benzoate?

The canonical SMILES for methyl 4-[2-(cyclohexylamino)-1-[(2-methoxyphenyl)methyl-(2-thiophen-2-ylacetyl)amino]-2-oxoethyl]benzoate is COC(=O)c1ccc(C(C(=O)NC2CCCCC2)N(Cc2ccccc2OC)C(=O)Cc2cccs2)cc1.

What is the InChIKey of methyl 4-[2-(cyclohexylamino)-1-[(2-methoxyphenyl)methyl-(2-thiophen-2-ylacetyl)amino]-2-oxoethyl]benzoate?

The InChIKey is VCIWAHAUBLMKLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N2O5S/c1-36-26-13-7-6-9-23(26)20-32(27(33)19-25-12-8-18-38-25)28(29(34)31-24-10-4-3-5-11-24)21-14-16-22(17-15-21)30(35)37-2/h6-9,12-18,24,28H,3-5,10-11,19-20H2,1-2H3,(H,31,34).

What are the key properties of methyl 4-[2-(cyclohexylamino)-1-[(2-methoxyphenyl)methyl-(2-thiophen-2-ylacetyl)amino]-2-oxoethyl]benzoate?

methyl 4-[2-(cyclohexylamino)-1-[(2-methoxyphenyl)methyl-(2-thiophen-2-ylacetyl)amino]-2-oxoethyl]benzoate has a molecular weight of 534.68 g/mol, XLogP of 5.30, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[2-(cyclohexylamino)-1-[(2-methoxyphenyl)methyl-(2-thiophen-2-ylacetyl)amino]-2-oxoethyl]benzoate is sourced from PubChem (CID 3191164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).