(1R,2R)-1-[tert-butyl(dimethyl)silyl]oxy-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-methylpyrazin-2-yl)propane-2-sulfonamide

C30H41N7O5SSi — CID 140771447

About (1R,2R)-1-[tert-butyl(dimethyl)silyl]oxy-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-methylpyrazin-2-yl)propane-2-sulfonamide

(1R,2R)-1-[tert-butyl(dimethyl)silyl]oxy-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-methylpyrazin-2-yl)propane-2-sulfonamide (PubChem CID 140771447) has the molecular formula C30H41N7O5SSi and a molecular weight of 639.86 g/mol. Its IUPAC name is (1R,2R)-1-[tert-butyl(dimethyl)silyl]oxy-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-methylpyrazin-2-yl)propane-2-sulfonamide.

Molecular Properties

• Compound Name: (1R,2R)-1-[tert-butyl(dimethyl)silyl]oxy-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-methylpyrazin-2-yl)propane-2-sulfonamide
• PubChem CID: 140771447
• Molecular Formula: C30H41N7O5SSi
• Molecular Weight: 639.86 g/mol
• Exact Mass: 639.27
• IUPAC Name: (1R,2R)-1-[tert-butyl(dimethyl)silyl]oxy-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-methylpyrazin-2-yl)propane-2-sulfonamide
• SMILES: COc1cccc(OC)c1-n1c(NS(=O)(=O)[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)c2cnc(C)cn2)nnc1-c1cncc(C)c1
• InChI: InChI=1S/C30H41N7O5SSi/c1-19-14-22(17-31-15-19)28-34-35-29(37(28)26-24(40-7)12-11-13-25(26)41-8)36-43(38,39)21(3)27(23-18-32-20(2)16-33-23)42-44(9,10)30(4,5)6/h11-18,21,27H,1-10H3,(H,35,36)/t21-,27+/m1/s1
• InChIKey: AYQTXTIARVWJSQ-ZBLYBZFDSA-N
• XLogP: 5.65
• TPSA: 143.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	639.86
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,2R)-1-[tert-butyl(dimethyl)silyl]oxy-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-methylpyrazin-2-yl)propane-2-sulfonamide?

The IUPAC name of (1R,2R)-1-[tert-butyl(dimethyl)silyl]oxy-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-methylpyrazin-2-yl)propane-2-sulfonamide (CID 140771447) is (1R,2R)-1-[tert-butyl(dimethyl)silyl]oxy-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-methylpyrazin-2-yl)propane-2-sulfonamide.

What is the SMILES notation for (1R,2R)-1-[tert-butyl(dimethyl)silyl]oxy-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-methylpyrazin-2-yl)propane-2-sulfonamide?

The canonical SMILES for (1R,2R)-1-[tert-butyl(dimethyl)silyl]oxy-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-methylpyrazin-2-yl)propane-2-sulfonamide is COc1cccc(OC)c1-n1c(NS(=O)(=O)[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)c2cnc(C)cn2)nnc1-c1cncc(C)c1.

What is the InChIKey of (1R,2R)-1-[tert-butyl(dimethyl)silyl]oxy-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-methylpyrazin-2-yl)propane-2-sulfonamide?

The InChIKey is AYQTXTIARVWJSQ-ZBLYBZFDSA-N. The full InChI is InChI=1S/C30H41N7O5SSi/c1-19-14-22(17-31-15-19)28-34-35-29(37(28)26-24(40-7)12-11-13-25(26)41-8)36-43(38,39)21(3)27(23-18-32-20(2)16-33-23)42-44(9,10)30(4,5)6/h11-18,21,27H,1-10H3,(H,35,36)/t21-,27+/m1/s1.

What are the key properties of (1R,2R)-1-[tert-butyl(dimethyl)silyl]oxy-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-methylpyrazin-2-yl)propane-2-sulfonamide?

(1R,2R)-1-[tert-butyl(dimethyl)silyl]oxy-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-methylpyrazin-2-yl)propane-2-sulfonamide has a molecular weight of 639.86 g/mol, XLogP of 5.65, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R)-1-[tert-butyl(dimethyl)silyl]oxy-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-methylpyrazin-2-yl)propane-2-sulfonamide is sourced from PubChem (CID 140771447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).