(2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-(pyridin-3-ylmethyl)amino]-2-(4-methylphenyl)acetamide

C30H29N5O4S — CID 1490378

About (2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-(pyridin-3-ylmethyl)amino]-2-(4-methylphenyl)acetamide

(2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-(pyridin-3-ylmethyl)amino]-2-(4-methylphenyl)acetamide (PubChem CID 1490378) has the molecular formula C30H29N5O4S and a molecular weight of 555.66 g/mol. Its IUPAC name is (2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-(pyridin-3-ylmethyl)amino]-2-(4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: (2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-(pyridin-3-ylmethyl)amino]-2-(4-methylphenyl)acetamide
• PubChem CID: 1490378
• Molecular Formula: C30H29N5O4S
• Molecular Weight: 555.66 g/mol
• Exact Mass: 555.19
• IUPAC Name: (2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-(pyridin-3-ylmethyl)amino]-2-(4-methylphenyl)acetamide
• SMILES: Cc1ccc([C@@H](C(=O)Nc2ccc3c(c2)OCO3)N(Cc2cccnc2)C(=O)CSc2nc(C)cc(C)n2)cc1
• InChI: InChI=1S/C30H29N5O4S/c1-19-6-8-23(9-7-19)28(29(37)34-24-10-11-25-26(14-24)39-18-38-25)35(16-22-5-4-12-31-15-22)27(36)17-40-30-32-20(2)13-21(3)33-30/h4-15,28H,16-18H2,1-3H3,(H,34,37)/t28-/m0/s1
• InChIKey: YEZMJJYNNKGROB-NDEPHWFRSA-N
• XLogP: 5.03
• TPSA: 106.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.66
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-(pyridin-3-ylmethyl)amino]-2-(4-methylphenyl)acetamide (CID 1490378) is (2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-(pyridin-3-ylmethyl)amino]-2-(4-methylphenyl)acetamide.

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

The canonical SMILES for (2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-(pyridin-3-ylmethyl)amino]-2-(4-methylphenyl)acetamide is Cc1ccc([C@@H](C(=O)Nc2ccc3c(c2)OCO3)N(Cc2cccnc2)C(=O)CSc2nc(C)cc(C)n2)cc1.

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

The InChIKey is YEZMJJYNNKGROB-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H29N5O4S/c1-19-6-8-23(9-7-19)28(29(37)34-24-10-11-25-26(14-24)39-18-38-25)35(16-22-5-4-12-31-15-22)27(36)17-40-30-32-20(2)13-21(3)33-30/h4-15,28H,16-18H2,1-3H3,(H,34,37)/t28-/m0/s1.

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

(2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-(pyridin-3-ylmethyl)amino]-2-(4-methylphenyl)acetamide has a molecular weight of 555.66 g/mol, XLogP of 5.03, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-(pyridin-3-ylmethyl)amino]-2-(4-methylphenyl)acetamide is sourced from PubChem (CID 1490378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).