(2S)-4-[(3S)-3-[4-[5-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yl)indazol-3-yl]triazol-2-yl]butoxy]-2-methylbutane-1-sulfonic acid

C29H47N5O6SSi — CID 172817734

About (2S)-4-[(3S)-3-[4-[5-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yl)indazol-3-yl]triazol-2-yl]butoxy]-2-methylbutane-1-sulfonic acid

(2S)-4-[(3S)-3-[4-[5-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yl)indazol-3-yl]triazol-2-yl]butoxy]-2-methylbutane-1-sulfonic acid (PubChem CID 172817734) has the molecular formula C29H47N5O6SSi and a molecular weight of 621.88 g/mol. Its IUPAC name is (2S)-4-[(3S)-3-[4-[5-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yl)indazol-3-yl]triazol-2-yl]butoxy]-2-methylbutane-1-sulfonic acid.

Molecular Properties

• Compound Name: (2S)-4-[(3S)-3-[4-[5-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yl)indazol-3-yl]triazol-2-yl]butoxy]-2-methylbutane-1-sulfonic acid
• PubChem CID: 172817734
• Molecular Formula: C29H47N5O6SSi
• Molecular Weight: 621.88 g/mol
• Exact Mass: 621.30
• IUPAC Name: (2S)-4-[(3S)-3-[4-[5-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yl)indazol-3-yl]triazol-2-yl]butoxy]-2-methylbutane-1-sulfonic acid
• SMILES: C[C@@H](CCOCC[C@H](C)n1ncc(-c2nn(C3CCCCO3)c3ccc(O[Si](C)(C)C(C)(C)C)cc23)n1)CS(=O)(=O)O
• InChI: InChI=1S/C29H47N5O6SSi/c1-21(20-41(35,36)37)13-16-38-17-14-22(2)34-30-19-25(31-34)28-24-18-23(40-42(6,7)29(3,4)5)11-12-26(24)33(32-28)27-10-8-9-15-39-27/h11-12,18-19,21-22,27H,8-10,13-17,20H2,1-7H3,(H,35,36,37)/t21-,22-,27?/m0/s1
• InChIKey: TUKUFGUZYIXENN-BTOHDXCHSA-N
• XLogP: 6.26
• TPSA: 130.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.88
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(3S)-3-[4-[5-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yl)indazol-3-yl]triazol-2-yl]butoxy]-2-methylbutane-1-sulfonic acid?

The IUPAC name of (2S)-4-[(3S)-3-[4-[5-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yl)indazol-3-yl]triazol-2-yl]butoxy]-2-methylbutane-1-sulfonic acid (CID 172817734) is (2S)-4-[(3S)-3-[4-[5-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yl)indazol-3-yl]triazol-2-yl]butoxy]-2-methylbutane-1-sulfonic acid.

What is the SMILES notation for (2S)-4-[(3S)-3-[4-[5-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yl)indazol-3-yl]triazol-2-yl]butoxy]-2-methylbutane-1-sulfonic acid?

The canonical SMILES for (2S)-4-[(3S)-3-[4-[5-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yl)indazol-3-yl]triazol-2-yl]butoxy]-2-methylbutane-1-sulfonic acid is C[C@@H](CCOCC[C@H](C)n1ncc(-c2nn(C3CCCCO3)c3ccc(O[Si](C)(C)C(C)(C)C)cc23)n1)CS(=O)(=O)O.

What is the InChIKey of (2S)-4-[(3S)-3-[4-[5-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yl)indazol-3-yl]triazol-2-yl]butoxy]-2-methylbutane-1-sulfonic acid?

The InChIKey is TUKUFGUZYIXENN-BTOHDXCHSA-N. The full InChI is InChI=1S/C29H47N5O6SSi/c1-21(20-41(35,36)37)13-16-38-17-14-22(2)34-30-19-25(31-34)28-24-18-23(40-42(6,7)29(3,4)5)11-12-26(24)33(32-28)27-10-8-9-15-39-27/h11-12,18-19,21-22,27H,8-10,13-17,20H2,1-7H3,(H,35,36,37)/t21-,22-,27?/m0/s1.

What are the key properties of (2S)-4-[(3S)-3-[4-[5-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yl)indazol-3-yl]triazol-2-yl]butoxy]-2-methylbutane-1-sulfonic acid?

(2S)-4-[(3S)-3-[4-[5-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yl)indazol-3-yl]triazol-2-yl]butoxy]-2-methylbutane-1-sulfonic acid has a molecular weight of 621.88 g/mol, XLogP of 6.26, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[(3S)-3-[4-[5-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yl)indazol-3-yl]triazol-2-yl]butoxy]-2-methylbutane-1-sulfonic acid is sourced from PubChem (CID 172817734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).