1-(2,6-dimethoxyphenyl)-2-[(2S,3R)-3-(5-methylpyrimidin-2-yl)butan-2-yl]sulfonyl-3-[[(3R)-oxolane-3-carbonyl]amino]guanidine

C23H32N6O6S — CID 160889713

About 1-(2,6-dimethoxyphenyl)-2-[(2S,3R)-3-(5-methylpyrimidin-2-yl)butan-2-yl]sulfonyl-3-[[(3R)-oxolane-3-carbonyl]amino]guanidine

1-(2,6-dimethoxyphenyl)-2-[(2S,3R)-3-(5-methylpyrimidin-2-yl)butan-2-yl]sulfonyl-3-[[(3R)-oxolane-3-carbonyl]amino]guanidine (PubChem CID 160889713) has the molecular formula C23H32N6O6S and a molecular weight of 520.61 g/mol. Its IUPAC name is 1-(2,6-dimethoxyphenyl)-2-[(2S,3R)-3-(5-methylpyrimidin-2-yl)butan-2-yl]sulfonyl-3-[[(3R)-oxolane-3-carbonyl]amino]guanidine.

Molecular Properties

• Compound Name: 1-(2,6-dimethoxyphenyl)-2-[(2S,3R)-3-(5-methylpyrimidin-2-yl)butan-2-yl]sulfonyl-3-[[(3R)-oxolane-3-carbonyl]amino]guanidine
• PubChem CID: 160889713
• Molecular Formula: C23H32N6O6S
• Molecular Weight: 520.61 g/mol
• Exact Mass: 520.21
• IUPAC Name: 1-(2,6-dimethoxyphenyl)-2-[(2S,3R)-3-(5-methylpyrimidin-2-yl)butan-2-yl]sulfonyl-3-[[(3R)-oxolane-3-carbonyl]amino]guanidine
• SMILES: COc1cccc(OC)c1NC(=NS(=O)(=O)[C@@H](C)[C@H](C)c1ncc(C)cn1)NNC(=O)[C@@H]1CCOC1
• InChI: InChI=1S/C23H32N6O6S/c1-14-11-24-21(25-12-14)15(2)16(3)36(31,32)29-23(28-27-22(30)17-9-10-35-13-17)26-20-18(33-4)7-6-8-19(20)34-5/h6-8,11-12,15-17H,9-10,13H2,1-5H3,(H,27,30)(H2,26,28,29)/t15-,16-,17+/m0/s1
• InChIKey: WGKKAEVUMSPRSP-YESZJQIVSA-N
• XLogP: 1.75
• TPSA: 153.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.61
LogP ≤ 5	1.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethoxyphenyl)-2-[(2S,3R)-3-(5-methylpyrimidin-2-yl)butan-2-yl]sulfonyl-3-[[(3R)-oxolane-3-carbonyl]amino]guanidine?

The IUPAC name of 1-(2,6-dimethoxyphenyl)-2-[(2S,3R)-3-(5-methylpyrimidin-2-yl)butan-2-yl]sulfonyl-3-[[(3R)-oxolane-3-carbonyl]amino]guanidine (CID 160889713) is 1-(2,6-dimethoxyphenyl)-2-[(2S,3R)-3-(5-methylpyrimidin-2-yl)butan-2-yl]sulfonyl-3-[[(3R)-oxolane-3-carbonyl]amino]guanidine.

What is the SMILES notation for 1-(2,6-dimethoxyphenyl)-2-[(2S,3R)-3-(5-methylpyrimidin-2-yl)butan-2-yl]sulfonyl-3-[[(3R)-oxolane-3-carbonyl]amino]guanidine?

The canonical SMILES for 1-(2,6-dimethoxyphenyl)-2-[(2S,3R)-3-(5-methylpyrimidin-2-yl)butan-2-yl]sulfonyl-3-[[(3R)-oxolane-3-carbonyl]amino]guanidine is COc1cccc(OC)c1NC(=NS(=O)(=O)[C@@H](C)[C@H](C)c1ncc(C)cn1)NNC(=O)[C@@H]1CCOC1.

What is the InChIKey of 1-(2,6-dimethoxyphenyl)-2-[(2S,3R)-3-(5-methylpyrimidin-2-yl)butan-2-yl]sulfonyl-3-[[(3R)-oxolane-3-carbonyl]amino]guanidine?

The InChIKey is WGKKAEVUMSPRSP-YESZJQIVSA-N. The full InChI is InChI=1S/C23H32N6O6S/c1-14-11-24-21(25-12-14)15(2)16(3)36(31,32)29-23(28-27-22(30)17-9-10-35-13-17)26-20-18(33-4)7-6-8-19(20)34-5/h6-8,11-12,15-17H,9-10,13H2,1-5H3,(H,27,30)(H2,26,28,29)/t15-,16-,17+/m0/s1.

What are the key properties of 1-(2,6-dimethoxyphenyl)-2-[(2S,3R)-3-(5-methylpyrimidin-2-yl)butan-2-yl]sulfonyl-3-[[(3R)-oxolane-3-carbonyl]amino]guanidine?

1-(2,6-dimethoxyphenyl)-2-[(2S,3R)-3-(5-methylpyrimidin-2-yl)butan-2-yl]sulfonyl-3-[[(3R)-oxolane-3-carbonyl]amino]guanidine has a molecular weight of 520.61 g/mol, XLogP of 1.75, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,6-dimethoxyphenyl)-2-[(2S,3R)-3-(5-methylpyrimidin-2-yl)butan-2-yl]sulfonyl-3-[[(3R)-oxolane-3-carbonyl]amino]guanidine is sourced from PubChem (CID 160889713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).