(2R)-2-[(1S)-cyclohex-3-en-1-yl]-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-(pyridin-3-ylmethyl)amino]-N-(4-methoxyphenyl)acetamide

C29H33N5O3S — CID 1492197

About (2R)-2-[(1S)-cyclohex-3-en-1-yl]-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-(pyridin-3-ylmethyl)amino]-N-(4-methoxyphenyl)acetamide

(2R)-2-[(1S)-cyclohex-3-en-1-yl]-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-(pyridin-3-ylmethyl)amino]-N-(4-methoxyphenyl)acetamide (PubChem CID 1492197) has the molecular formula C29H33N5O3S and a molecular weight of 531.68 g/mol. Its IUPAC name is (2R)-2-[(1S)-cyclohex-3-en-1-yl]-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-(pyridin-3-ylmethyl)amino]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: (2R)-2-[(1S)-cyclohex-3-en-1-yl]-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-(pyridin-3-ylmethyl)amino]-N-(4-methoxyphenyl)acetamide
• PubChem CID: 1492197
• Molecular Formula: C29H33N5O3S
• Molecular Weight: 531.68 g/mol
• Exact Mass: 531.23
• IUPAC Name: (2R)-2-[(1S)-cyclohex-3-en-1-yl]-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-(pyridin-3-ylmethyl)amino]-N-(4-methoxyphenyl)acetamide
• SMILES: COc1ccc(NC(=O)[C@@H]([C@@H]2CC=CCC2)N(Cc2cccnc2)C(=O)CSc2nc(C)cc(C)n2)cc1
• InChI: InChI=1S/C29H33N5O3S/c1-20-16-21(2)32-29(31-20)38-19-26(35)34(18-22-8-7-15-30-17-22)27(23-9-5-4-6-10-23)28(36)33-24-11-13-25(37-3)14-12-24/h4-5,7-8,11-17,23,27H,6,9-10,18-19H2,1-3H3,(H,33,36)/t23-,27-/m1/s1
• InChIKey: FYBZAIDLOVUNHN-YIXXDRMTSA-N
• XLogP: 4.98
• TPSA: 97.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.68
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1S)-cyclohex-3-en-1-yl]-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-(pyridin-3-ylmethyl)amino]-N-(4-methoxyphenyl)acetamide?

The IUPAC name of (2R)-2-[(1S)-cyclohex-3-en-1-yl]-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-(pyridin-3-ylmethyl)amino]-N-(4-methoxyphenyl)acetamide (CID 1492197) is (2R)-2-[(1S)-cyclohex-3-en-1-yl]-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-(pyridin-3-ylmethyl)amino]-N-(4-methoxyphenyl)acetamide.

What is the SMILES notation for (2R)-2-[(1S)-cyclohex-3-en-1-yl]-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-(pyridin-3-ylmethyl)amino]-N-(4-methoxyphenyl)acetamide?

The canonical SMILES for (2R)-2-[(1S)-cyclohex-3-en-1-yl]-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-(pyridin-3-ylmethyl)amino]-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)[C@@H]([C@@H]2CC=CCC2)N(Cc2cccnc2)C(=O)CSc2nc(C)cc(C)n2)cc1.

What is the InChIKey of (2R)-2-[(1S)-cyclohex-3-en-1-yl]-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-(pyridin-3-ylmethyl)amino]-N-(4-methoxyphenyl)acetamide?

The InChIKey is FYBZAIDLOVUNHN-YIXXDRMTSA-N. The full InChI is InChI=1S/C29H33N5O3S/c1-20-16-21(2)32-29(31-20)38-19-26(35)34(18-22-8-7-15-30-17-22)27(23-9-5-4-6-10-23)28(36)33-24-11-13-25(37-3)14-12-24/h4-5,7-8,11-17,23,27H,6,9-10,18-19H2,1-3H3,(H,33,36)/t23-,27-/m1/s1.

What are the key properties of (2R)-2-[(1S)-cyclohex-3-en-1-yl]-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-(pyridin-3-ylmethyl)amino]-N-(4-methoxyphenyl)acetamide?

(2R)-2-[(1S)-cyclohex-3-en-1-yl]-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-(pyridin-3-ylmethyl)amino]-N-(4-methoxyphenyl)acetamide has a molecular weight of 531.68 g/mol, XLogP of 4.98, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(1S)-cyclohex-3-en-1-yl]-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-(pyridin-3-ylmethyl)amino]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 1492197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).