(2R)-N-(1,3-benzodioxol-5-yl)-2-[benzyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2-[(1R)-cyclohex-3-en-1-yl]acetamide

C30H32N4O4S — CID 1492272

About (2R)-N-(1,3-benzodioxol-5-yl)-2-[benzyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2-[(1R)-cyclohex-3-en-1-yl]acetamide

(2R)-N-(1,3-benzodioxol-5-yl)-2-[benzyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2-[(1R)-cyclohex-3-en-1-yl]acetamide (PubChem CID 1492272) has the molecular formula C30H32N4O4S and a molecular weight of 544.68 g/mol. Its IUPAC name is (2R)-N-(1,3-benzodioxol-5-yl)-2-[benzyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2-[(1R)-cyclohex-3-en-1-yl]acetamide.

Molecular Properties

• Compound Name: (2R)-N-(1,3-benzodioxol-5-yl)-2-[benzyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2-[(1R)-cyclohex-3-en-1-yl]acetamide
• PubChem CID: 1492272
• Molecular Formula: C30H32N4O4S
• Molecular Weight: 544.68 g/mol
• Exact Mass: 544.21
• IUPAC Name: (2R)-N-(1,3-benzodioxol-5-yl)-2-[benzyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2-[(1R)-cyclohex-3-en-1-yl]acetamide
• SMILES: Cc1cc(C)nc(SCC(=O)N(Cc2ccccc2)[C@@H](C(=O)Nc2ccc3c(c2)OCO3)[C@H]2CC=CCC2)n1
• InChI: InChI=1S/C30H32N4O4S/c1-20-15-21(2)32-30(31-20)39-18-27(35)34(17-22-9-5-3-6-10-22)28(23-11-7-4-8-12-23)29(36)33-24-13-14-25-26(16-24)38-19-37-25/h3-7,9-10,13-16,23,28H,8,11-12,17-19H2,1-2H3,(H,33,36)/t23-,28+/m0/s1
• InChIKey: IAEFLNLSKCYMMD-NEKDWFFYSA-N
• XLogP: 5.31
• TPSA: 93.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.68
LogP ≤ 5	5.31
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)-N-(1,3-benzodioxol-5-yl)-2-[benzyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2-[(1R)-cyclohex-3-en-1-yl]acetamide?

The IUPAC name of (2R)-N-(1,3-benzodioxol-5-yl)-2-[benzyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2-[(1R)-cyclohex-3-en-1-yl]acetamide (CID 1492272) is (2R)-N-(1,3-benzodioxol-5-yl)-2-[benzyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2-[(1R)-cyclohex-3-en-1-yl]acetamide.

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

The canonical SMILES for (2R)-N-(1,3-benzodioxol-5-yl)-2-[benzyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2-[(1R)-cyclohex-3-en-1-yl]acetamide is Cc1cc(C)nc(SCC(=O)N(Cc2ccccc2)[C@@H](C(=O)Nc2ccc3c(c2)OCO3)[C@H]2CC=CCC2)n1.

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

The InChIKey is IAEFLNLSKCYMMD-NEKDWFFYSA-N. The full InChI is InChI=1S/C30H32N4O4S/c1-20-15-21(2)32-30(31-20)39-18-27(35)34(17-22-9-5-3-6-10-22)28(23-11-7-4-8-12-23)29(36)33-24-13-14-25-26(16-24)38-19-37-25/h3-7,9-10,13-16,23,28H,8,11-12,17-19H2,1-2H3,(H,33,36)/t23-,28+/m0/s1.

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

(2R)-N-(1,3-benzodioxol-5-yl)-2-[benzyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2-[(1R)-cyclohex-3-en-1-yl]acetamide has a molecular weight of 544.68 g/mol, XLogP of 5.31, 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-[benzyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2-[(1R)-cyclohex-3-en-1-yl]acetamide is sourced from PubChem (CID 1492272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).