5-[(S)-[3-(dihydroxymethyl)-4-(3-triethoxysilylpropylcarbamoyl)phenyl]-hydroxymethyl]-2-[(S)-hydroxy-(3-triethoxysilylpropylamino)methyl]benzoic acid

C35H58N2O13Si2 — CID 123489026

About 5-[(S)-[3-(dihydroxymethyl)-4-(3-triethoxysilylpropylcarbamoyl)phenyl]-hydroxymethyl]-2-[(S)-hydroxy-(3-triethoxysilylpropylamino)methyl]benzoic acid

5-[(S)-[3-(dihydroxymethyl)-4-(3-triethoxysilylpropylcarbamoyl)phenyl]-hydroxymethyl]-2-[(S)-hydroxy-(3-triethoxysilylpropylamino)methyl]benzoic acid (PubChem CID 123489026) has the molecular formula C35H58N2O13Si2 and a molecular weight of 771.02 g/mol. Its IUPAC name is 5-[(S)-[3-(dihydroxymethyl)-4-(3-triethoxysilylpropylcarbamoyl)phenyl]-hydroxymethyl]-2-[(S)-hydroxy-(3-triethoxysilylpropylamino)methyl]benzoic acid.

Molecular Properties

• Compound Name: 5-[(S)-[3-(dihydroxymethyl)-4-(3-triethoxysilylpropylcarbamoyl)phenyl]-hydroxymethyl]-2-[(S)-hydroxy-(3-triethoxysilylpropylamino)methyl]benzoic acid
• PubChem CID: 123489026
• Molecular Formula: C35H58N2O13Si2
• Molecular Weight: 771.02 g/mol
• Exact Mass: 770.35
• IUPAC Name: 5-[(S)-[3-(dihydroxymethyl)-4-(3-triethoxysilylpropylcarbamoyl)phenyl]-hydroxymethyl]-2-[(S)-hydroxy-(3-triethoxysilylpropylamino)methyl]benzoic acid
• SMILES: CCO[Si](CCCNC(=O)c1ccc([C@H](O)c2ccc([C@H](O)NCCC[Si](OCC)(OCC)OCC)c(C(=O)O)c2)cc1C(O)O)(OCC)OCC
• InChI: InChI=1S/C35H58N2O13Si2/c1-7-45-51(46-8-2,47-9-3)21-13-19-36-32(39)27-17-15-25(23-29(27)34(41)42)31(38)26-16-18-28(30(24-26)35(43)44)33(40)37-20-14-22-52(48-10-4,49-11-5)50-12-6/h15-18,23-24,31-32,35-36,38-39,43-44H,7-14,19-22H2,1-6H3,(H,37,40)(H,41,42)/t31-,32+/m1/s1
• InChIKey: OWXZSVWLMQHPQO-ZWXJPIIXSA-N
• XLogP: 3.64
• TPSA: 214.73 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 27
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	771.02
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(S)-[3-(dihydroxymethyl)-4-(3-triethoxysilylpropylcarbamoyl)phenyl]-hydroxymethyl]-2-[(S)-hydroxy-(3-triethoxysilylpropylamino)methyl]benzoic acid?

The IUPAC name of 5-[(S)-[3-(dihydroxymethyl)-4-(3-triethoxysilylpropylcarbamoyl)phenyl]-hydroxymethyl]-2-[(S)-hydroxy-(3-triethoxysilylpropylamino)methyl]benzoic acid (CID 123489026) is 5-[(S)-[3-(dihydroxymethyl)-4-(3-triethoxysilylpropylcarbamoyl)phenyl]-hydroxymethyl]-2-[(S)-hydroxy-(3-triethoxysilylpropylamino)methyl]benzoic acid.

What is the SMILES notation for 5-[(S)-[3-(dihydroxymethyl)-4-(3-triethoxysilylpropylcarbamoyl)phenyl]-hydroxymethyl]-2-[(S)-hydroxy-(3-triethoxysilylpropylamino)methyl]benzoic acid?

The canonical SMILES for 5-[(S)-[3-(dihydroxymethyl)-4-(3-triethoxysilylpropylcarbamoyl)phenyl]-hydroxymethyl]-2-[(S)-hydroxy-(3-triethoxysilylpropylamino)methyl]benzoic acid is CCO[Si](CCCNC(=O)c1ccc([C@H](O)c2ccc([C@H](O)NCCC[Si](OCC)(OCC)OCC)c(C(=O)O)c2)cc1C(O)O)(OCC)OCC.

What is the InChIKey of 5-[(S)-[3-(dihydroxymethyl)-4-(3-triethoxysilylpropylcarbamoyl)phenyl]-hydroxymethyl]-2-[(S)-hydroxy-(3-triethoxysilylpropylamino)methyl]benzoic acid?

The InChIKey is OWXZSVWLMQHPQO-ZWXJPIIXSA-N. The full InChI is InChI=1S/C35H58N2O13Si2/c1-7-45-51(46-8-2,47-9-3)21-13-19-36-32(39)27-17-15-25(23-29(27)34(41)42)31(38)26-16-18-28(30(24-26)35(43)44)33(40)37-20-14-22-52(48-10-4,49-11-5)50-12-6/h15-18,23-24,31-32,35-36,38-39,43-44H,7-14,19-22H2,1-6H3,(H,37,40)(H,41,42)/t31-,32+/m1/s1.

What are the key properties of 5-[(S)-[3-(dihydroxymethyl)-4-(3-triethoxysilylpropylcarbamoyl)phenyl]-hydroxymethyl]-2-[(S)-hydroxy-(3-triethoxysilylpropylamino)methyl]benzoic acid?

5-[(S)-[3-(dihydroxymethyl)-4-(3-triethoxysilylpropylcarbamoyl)phenyl]-hydroxymethyl]-2-[(S)-hydroxy-(3-triethoxysilylpropylamino)methyl]benzoic acid has a molecular weight of 771.02 g/mol, XLogP of 3.64, 27 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(S)-[3-(dihydroxymethyl)-4-(3-triethoxysilylpropylcarbamoyl)phenyl]-hydroxymethyl]-2-[(S)-hydroxy-(3-triethoxysilylpropylamino)methyl]benzoic acid is sourced from PubChem (CID 123489026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).