(2R)-N-(1,3-benzodioxol-5-yl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methylphenyl)methyl]amino]-2-(3-fluorophenyl)acetamide

C31H29FN4O4S — CID 1492015

About (2R)-N-(1,3-benzodioxol-5-yl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methylphenyl)methyl]amino]-2-(3-fluorophenyl)acetamide

(2R)-N-(1,3-benzodioxol-5-yl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methylphenyl)methyl]amino]-2-(3-fluorophenyl)acetamide (PubChem CID 1492015) has the molecular formula C31H29FN4O4S and a molecular weight of 572.66 g/mol. Its IUPAC name is (2R)-N-(1,3-benzodioxol-5-yl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methylphenyl)methyl]amino]-2-(3-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: (2R)-N-(1,3-benzodioxol-5-yl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methylphenyl)methyl]amino]-2-(3-fluorophenyl)acetamide
• PubChem CID: 1492015
• Molecular Formula: C31H29FN4O4S
• Molecular Weight: 572.66 g/mol
• Exact Mass: 572.19
• IUPAC Name: (2R)-N-(1,3-benzodioxol-5-yl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methylphenyl)methyl]amino]-2-(3-fluorophenyl)acetamide
• SMILES: Cc1ccc(CN(C(=O)CSc2nc(C)cc(C)n2)[C@@H](C(=O)Nc2ccc3c(c2)OCO3)c2cccc(F)c2)cc1
• InChI: InChI=1S/C31H29FN4O4S/c1-19-7-9-22(10-8-19)16-36(28(37)17-41-31-33-20(2)13-21(3)34-31)29(23-5-4-6-24(32)14-23)30(38)35-25-11-12-26-27(15-25)40-18-39-26/h4-15,29H,16-18H2,1-3H3,(H,35,38)/t29-/m1/s1
• InChIKey: PZSOCOUYKXIDNY-GDLZYMKVSA-N
• XLogP: 5.77
• TPSA: 93.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.66
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(1,3-benzodioxol-5-yl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methylphenyl)methyl]amino]-2-(3-fluorophenyl)acetamide?

The IUPAC name of (2R)-N-(1,3-benzodioxol-5-yl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methylphenyl)methyl]amino]-2-(3-fluorophenyl)acetamide (CID 1492015) is (2R)-N-(1,3-benzodioxol-5-yl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methylphenyl)methyl]amino]-2-(3-fluorophenyl)acetamide.

What is the SMILES notation for (2R)-N-(1,3-benzodioxol-5-yl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methylphenyl)methyl]amino]-2-(3-fluorophenyl)acetamide?

The canonical SMILES for (2R)-N-(1,3-benzodioxol-5-yl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methylphenyl)methyl]amino]-2-(3-fluorophenyl)acetamide is Cc1ccc(CN(C(=O)CSc2nc(C)cc(C)n2)[C@@H](C(=O)Nc2ccc3c(c2)OCO3)c2cccc(F)c2)cc1.

What is the InChIKey of (2R)-N-(1,3-benzodioxol-5-yl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methylphenyl)methyl]amino]-2-(3-fluorophenyl)acetamide?

The InChIKey is PZSOCOUYKXIDNY-GDLZYMKVSA-N. The full InChI is InChI=1S/C31H29FN4O4S/c1-19-7-9-22(10-8-19)16-36(28(37)17-41-31-33-20(2)13-21(3)34-31)29(23-5-4-6-24(32)14-23)30(38)35-25-11-12-26-27(15-25)40-18-39-26/h4-15,29H,16-18H2,1-3H3,(H,35,38)/t29-/m1/s1.

What are the key properties of (2R)-N-(1,3-benzodioxol-5-yl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methylphenyl)methyl]amino]-2-(3-fluorophenyl)acetamide?

(2R)-N-(1,3-benzodioxol-5-yl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methylphenyl)methyl]amino]-2-(3-fluorophenyl)acetamide has a molecular weight of 572.66 g/mol, XLogP of 5.77, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-(1,3-benzodioxol-5-yl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methylphenyl)methyl]amino]-2-(3-fluorophenyl)acetamide is sourced from PubChem (CID 1492015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).