(2S)-N-(2,4-dimethoxyphenyl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methylphenyl)methyl]amino]-2-(4-methoxyphenyl)acetamide

C33H36N4O5S — CID 98203513

About (2S)-N-(2,4-dimethoxyphenyl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methylphenyl)methyl]amino]-2-(4-methoxyphenyl)acetamide

(2S)-N-(2,4-dimethoxyphenyl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methylphenyl)methyl]amino]-2-(4-methoxyphenyl)acetamide (PubChem CID 98203513) has the molecular formula C33H36N4O5S and a molecular weight of 600.74 g/mol. Its IUPAC name is (2S)-N-(2,4-dimethoxyphenyl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methylphenyl)methyl]amino]-2-(4-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: (2S)-N-(2,4-dimethoxyphenyl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methylphenyl)methyl]amino]-2-(4-methoxyphenyl)acetamide
• PubChem CID: 98203513
• Molecular Formula: C33H36N4O5S
• Molecular Weight: 600.74 g/mol
• Exact Mass: 600.24
• IUPAC Name: (2S)-N-(2,4-dimethoxyphenyl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methylphenyl)methyl]amino]-2-(4-methoxyphenyl)acetamide
• SMILES: COc1ccc([C@@H](C(=O)Nc2ccc(OC)cc2OC)N(Cc2ccc(C)cc2)C(=O)CSc2nc(C)cc(C)n2)cc1
• InChI: InChI=1S/C33H36N4O5S/c1-21-7-9-24(10-8-21)19-37(30(38)20-43-33-34-22(2)17-23(3)35-33)31(25-11-13-26(40-4)14-12-25)32(39)36-28-16-15-27(41-5)18-29(28)42-6/h7-18,31H,19-20H2,1-6H3,(H,36,39)/t31-/m0/s1
• InChIKey: XWVCGOJXIFNCAM-HKBQPEDESA-N
• XLogP: 5.93
• TPSA: 102.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.74
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2,4-dimethoxyphenyl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methylphenyl)methyl]amino]-2-(4-methoxyphenyl)acetamide?

The IUPAC name of (2S)-N-(2,4-dimethoxyphenyl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methylphenyl)methyl]amino]-2-(4-methoxyphenyl)acetamide (CID 98203513) is (2S)-N-(2,4-dimethoxyphenyl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methylphenyl)methyl]amino]-2-(4-methoxyphenyl)acetamide.

What is the SMILES notation for (2S)-N-(2,4-dimethoxyphenyl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methylphenyl)methyl]amino]-2-(4-methoxyphenyl)acetamide?

The canonical SMILES for (2S)-N-(2,4-dimethoxyphenyl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methylphenyl)methyl]amino]-2-(4-methoxyphenyl)acetamide is COc1ccc([C@@H](C(=O)Nc2ccc(OC)cc2OC)N(Cc2ccc(C)cc2)C(=O)CSc2nc(C)cc(C)n2)cc1.

What is the InChIKey of (2S)-N-(2,4-dimethoxyphenyl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methylphenyl)methyl]amino]-2-(4-methoxyphenyl)acetamide?

The InChIKey is XWVCGOJXIFNCAM-HKBQPEDESA-N. The full InChI is InChI=1S/C33H36N4O5S/c1-21-7-9-24(10-8-21)19-37(30(38)20-43-33-34-22(2)17-23(3)35-33)31(25-11-13-26(40-4)14-12-25)32(39)36-28-16-15-27(41-5)18-29(28)42-6/h7-18,31H,19-20H2,1-6H3,(H,36,39)/t31-/m0/s1.

What are the key properties of (2S)-N-(2,4-dimethoxyphenyl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methylphenyl)methyl]amino]-2-(4-methoxyphenyl)acetamide?

(2S)-N-(2,4-dimethoxyphenyl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methylphenyl)methyl]amino]-2-(4-methoxyphenyl)acetamide has a molecular weight of 600.74 g/mol, XLogP of 5.93, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(2,4-dimethoxyphenyl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methylphenyl)methyl]amino]-2-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 98203513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).