(2S)-N-cyclohexyl-2-(2,3-dimethoxyphenyl)-2-[(4-methoxyphenyl)methyl-(2-thiophen-2-ylacetyl)amino]acetamide

C30H36N2O5S — CID 98097835

About (2S)-N-cyclohexyl-2-(2,3-dimethoxyphenyl)-2-[(4-methoxyphenyl)methyl-(2-thiophen-2-ylacetyl)amino]acetamide

(2S)-N-cyclohexyl-2-(2,3-dimethoxyphenyl)-2-[(4-methoxyphenyl)methyl-(2-thiophen-2-ylacetyl)amino]acetamide (PubChem CID 98097835) has the molecular formula C30H36N2O5S and a molecular weight of 536.69 g/mol. Its IUPAC name is (2S)-N-cyclohexyl-2-(2,3-dimethoxyphenyl)-2-[(4-methoxyphenyl)methyl-(2-thiophen-2-ylacetyl)amino]acetamide.

Molecular Properties

• Compound Name: (2S)-N-cyclohexyl-2-(2,3-dimethoxyphenyl)-2-[(4-methoxyphenyl)methyl-(2-thiophen-2-ylacetyl)amino]acetamide
• PubChem CID: 98097835
• Molecular Formula: C30H36N2O5S
• Molecular Weight: 536.69 g/mol
• Exact Mass: 536.23
• IUPAC Name: (2S)-N-cyclohexyl-2-(2,3-dimethoxyphenyl)-2-[(4-methoxyphenyl)methyl-(2-thiophen-2-ylacetyl)amino]acetamide
• SMILES: COc1ccc(CN(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCCC2)c2cccc(OC)c2OC)cc1
• InChI: InChI=1S/C30H36N2O5S/c1-35-23-16-14-21(15-17-23)20-32(27(33)19-24-11-8-18-38-24)28(30(34)31-22-9-5-4-6-10-22)25-12-7-13-26(36-2)29(25)37-3/h7-8,11-18,22,28H,4-6,9-10,19-20H2,1-3H3,(H,31,34)/t28-/m0/s1
• InChIKey: GQHURLKRGFXXKK-NDEPHWFRSA-N
• XLogP: 5.54
• TPSA: 77.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.69
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclohexyl-2-(2,3-dimethoxyphenyl)-2-[(4-methoxyphenyl)methyl-(2-thiophen-2-ylacetyl)amino]acetamide?

The IUPAC name of (2S)-N-cyclohexyl-2-(2,3-dimethoxyphenyl)-2-[(4-methoxyphenyl)methyl-(2-thiophen-2-ylacetyl)amino]acetamide (CID 98097835) is (2S)-N-cyclohexyl-2-(2,3-dimethoxyphenyl)-2-[(4-methoxyphenyl)methyl-(2-thiophen-2-ylacetyl)amino]acetamide.

What is the SMILES notation for (2S)-N-cyclohexyl-2-(2,3-dimethoxyphenyl)-2-[(4-methoxyphenyl)methyl-(2-thiophen-2-ylacetyl)amino]acetamide?

The canonical SMILES for (2S)-N-cyclohexyl-2-(2,3-dimethoxyphenyl)-2-[(4-methoxyphenyl)methyl-(2-thiophen-2-ylacetyl)amino]acetamide is COc1ccc(CN(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCCC2)c2cccc(OC)c2OC)cc1.

What is the InChIKey of (2S)-N-cyclohexyl-2-(2,3-dimethoxyphenyl)-2-[(4-methoxyphenyl)methyl-(2-thiophen-2-ylacetyl)amino]acetamide?

The InChIKey is GQHURLKRGFXXKK-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H36N2O5S/c1-35-23-16-14-21(15-17-23)20-32(27(33)19-24-11-8-18-38-24)28(30(34)31-22-9-5-4-6-10-22)25-12-7-13-26(36-2)29(25)37-3/h7-8,11-18,22,28H,4-6,9-10,19-20H2,1-3H3,(H,31,34)/t28-/m0/s1.

What are the key properties of (2S)-N-cyclohexyl-2-(2,3-dimethoxyphenyl)-2-[(4-methoxyphenyl)methyl-(2-thiophen-2-ylacetyl)amino]acetamide?

(2S)-N-cyclohexyl-2-(2,3-dimethoxyphenyl)-2-[(4-methoxyphenyl)methyl-(2-thiophen-2-ylacetyl)amino]acetamide has a molecular weight of 536.69 g/mol, XLogP of 5.54, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-cyclohexyl-2-(2,3-dimethoxyphenyl)-2-[(4-methoxyphenyl)methyl-(2-thiophen-2-ylacetyl)amino]acetamide is sourced from PubChem (CID 98097835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).