2-cyclohex-3-en-1-yl-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methoxyphenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide

C34H41N5O4S — CID 43822058

About 2-cyclohex-3-en-1-yl-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methoxyphenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide

2-cyclohex-3-en-1-yl-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methoxyphenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide (PubChem CID 43822058) has the molecular formula C34H41N5O4S and a molecular weight of 615.80 g/mol. Its IUPAC name is 2-cyclohex-3-en-1-yl-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methoxyphenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-cyclohex-3-en-1-yl-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methoxyphenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide
• PubChem CID: 43822058
• Molecular Formula: C34H41N5O4S
• Molecular Weight: 615.80 g/mol
• Exact Mass: 615.29
• IUPAC Name: 2-cyclohex-3-en-1-yl-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methoxyphenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide
• SMILES: COc1ccc(CN(C(=O)CSc2nc(C)cc(C)n2)C(C(=O)Nc2ccc(N3CCOCC3)cc2)C2CC=CCC2)cc1
• InChI: InChI=1S/C34H41N5O4S/c1-24-21-25(2)36-34(35-24)44-23-31(40)39(22-26-9-15-30(42-3)16-10-26)32(27-7-5-4-6-8-27)33(41)37-28-11-13-29(14-12-28)38-17-19-43-20-18-38/h4-5,9-16,21,27,32H,6-8,17-20,22-23H2,1-3H3,(H,37,41)
• InChIKey: IBTQUJLTEXDGTC-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 96.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.80
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-cyclohex-3-en-1-yl-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methoxyphenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide?

The IUPAC name of 2-cyclohex-3-en-1-yl-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methoxyphenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide (CID 43822058) is 2-cyclohex-3-en-1-yl-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methoxyphenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide.

What is the SMILES notation for 2-cyclohex-3-en-1-yl-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methoxyphenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide?

The canonical SMILES for 2-cyclohex-3-en-1-yl-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methoxyphenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide is COc1ccc(CN(C(=O)CSc2nc(C)cc(C)n2)C(C(=O)Nc2ccc(N3CCOCC3)cc2)C2CC=CCC2)cc1.

What is the InChIKey of 2-cyclohex-3-en-1-yl-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methoxyphenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide?

The InChIKey is IBTQUJLTEXDGTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N5O4S/c1-24-21-25(2)36-34(35-24)44-23-31(40)39(22-26-9-15-30(42-3)16-10-26)32(27-7-5-4-6-8-27)33(41)37-28-11-13-29(14-12-28)38-17-19-43-20-18-38/h4-5,9-16,21,27,32H,6-8,17-20,22-23H2,1-3H3,(H,37,41).

What are the key properties of 2-cyclohex-3-en-1-yl-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methoxyphenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide?

2-cyclohex-3-en-1-yl-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methoxyphenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide has a molecular weight of 615.80 g/mol, XLogP of 5.42, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclohex-3-en-1-yl-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methoxyphenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide is sourced from PubChem (CID 43822058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).