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

C32H38N6O3S — CID 98204267

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

(2S)-2-[(1S)-cyclohex-3-en-1-yl]-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-(pyridin-3-ylmethyl)amino]-N-(4-morpholin-4-ylphenyl)acetamide (PubChem CID 98204267) has the molecular formula C32H38N6O3S and a molecular weight of 586.76 g/mol. Its IUPAC name is (2S)-2-[(1S)-cyclohex-3-en-1-yl]-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-(pyridin-3-ylmethyl)amino]-N-(4-morpholin-4-ylphenyl)acetamide.

Molecular Properties

• Compound Name: (2S)-2-[(1S)-cyclohex-3-en-1-yl]-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-(pyridin-3-ylmethyl)amino]-N-(4-morpholin-4-ylphenyl)acetamide
• PubChem CID: 98204267
• Molecular Formula: C32H38N6O3S
• Molecular Weight: 586.76 g/mol
• Exact Mass: 586.27
• IUPAC Name: (2S)-2-[(1S)-cyclohex-3-en-1-yl]-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-(pyridin-3-ylmethyl)amino]-N-(4-morpholin-4-ylphenyl)acetamide
• SMILES: Cc1cc(C)nc(SCC(=O)N(Cc2cccnc2)[C@H](C(=O)Nc2ccc(N3CCOCC3)cc2)[C@@H]2CC=CCC2)n1
• InChI: InChI=1S/C32H38N6O3S/c1-23-19-24(2)35-32(34-23)42-22-29(39)38(21-25-7-6-14-33-20-25)30(26-8-4-3-5-9-26)31(40)36-27-10-12-28(13-11-27)37-15-17-41-18-16-37/h3-4,6-7,10-14,19-20,26,30H,5,8-9,15-18,21-22H2,1-2H3,(H,36,40)/t26-,30+/m1/s1
• InChIKey: JTNOMHWBUOKNNQ-VIZCGCQYSA-N
• XLogP: 4.81
• TPSA: 100.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.76
LogP ≤ 5	4.81
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 (2S)-2-[(1S)-cyclohex-3-en-1-yl]-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-(pyridin-3-ylmethyl)amino]-N-(4-morpholin-4-ylphenyl)acetamide?

The IUPAC name of (2S)-2-[(1S)-cyclohex-3-en-1-yl]-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-(pyridin-3-ylmethyl)amino]-N-(4-morpholin-4-ylphenyl)acetamide (CID 98204267) is (2S)-2-[(1S)-cyclohex-3-en-1-yl]-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-(pyridin-3-ylmethyl)amino]-N-(4-morpholin-4-ylphenyl)acetamide.

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

The canonical SMILES for (2S)-2-[(1S)-cyclohex-3-en-1-yl]-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-(pyridin-3-ylmethyl)amino]-N-(4-morpholin-4-ylphenyl)acetamide is Cc1cc(C)nc(SCC(=O)N(Cc2cccnc2)[C@H](C(=O)Nc2ccc(N3CCOCC3)cc2)[C@@H]2CC=CCC2)n1.

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

The InChIKey is JTNOMHWBUOKNNQ-VIZCGCQYSA-N. The full InChI is InChI=1S/C32H38N6O3S/c1-23-19-24(2)35-32(34-23)42-22-29(39)38(21-25-7-6-14-33-20-25)30(26-8-4-3-5-9-26)31(40)36-27-10-12-28(13-11-27)37-15-17-41-18-16-37/h3-4,6-7,10-14,19-20,26,30H,5,8-9,15-18,21-22H2,1-2H3,(H,36,40)/t26-,30+/m1/s1.

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

(2S)-2-[(1S)-cyclohex-3-en-1-yl]-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-(pyridin-3-ylmethyl)amino]-N-(4-morpholin-4-ylphenyl)acetamide has a molecular weight of 586.76 g/mol, XLogP of 4.81, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(1S)-cyclohex-3-en-1-yl]-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-(pyridin-3-ylmethyl)amino]-N-(4-morpholin-4-ylphenyl)acetamide is sourced from PubChem (CID 98204267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).