[2-[3-[5-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-7,8-dihydro-6H-cyclopenta[g]benzotriazol-1-yl]propyl]-2-azaspiro[3.3]heptan-6-yl] (2S)-2-(1-benzothiophen-2-yl)-2-hydroxy-2-thiophen-2-ylacetate

C50H58N6O6S2Si — CID 169287586

About [2-[3-[5-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-7,8-dihydro-6H-cyclopenta[g]benzotriazol-1-yl]propyl]-2-azaspiro[3.3]heptan-6-yl] (2S)-2-(1-benzothiophen-2-yl)-2-hydroxy-2-thiophen-2-ylacetate

[2-[3-[5-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-7,8-dihydro-6H-cyclopenta[g]benzotriazol-1-yl]propyl]-2-azaspiro[3.3]heptan-6-yl] (2S)-2-(1-benzothiophen-2-yl)-2-hydroxy-2-thiophen-2-ylacetate (PubChem CID 169287586) has the molecular formula C50H58N6O6S2Si and a molecular weight of 931.27 g/mol. Its IUPAC name is [2-[3-[5-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-7,8-dihydro-6H-cyclopenta[g]benzotriazol-1-yl]propyl]-2-azaspiro[3.3]heptan-6-yl] (2S)-2-(1-benzothiophen-2-yl)-2-hydroxy-2-thiophen-2-ylacetate.

Molecular Properties

• Compound Name: [2-[3-[5-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-7,8-dihydro-6H-cyclopenta[g]benzotriazol-1-yl]propyl]-2-azaspiro[3.3]heptan-6-yl] (2S)-2-(1-benzothiophen-2-yl)-2-hydroxy-2-thiophen-2-ylacetate
• PubChem CID: 169287586
• Molecular Formula: C50H58N6O6S2Si
• Molecular Weight: 931.27 g/mol
• Exact Mass: 930.36
• IUPAC Name: [2-[3-[5-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-7,8-dihydro-6H-cyclopenta[g]benzotriazol-1-yl]propyl]-2-azaspiro[3.3]heptan-6-yl] (2S)-2-(1-benzothiophen-2-yl)-2-hydroxy-2-thiophen-2-ylacetate
• SMILES: CC(C)(C)[Si](C)(C)O[C@@H](CNCc1cc2nnn(CCCN3CC4(CC(OC(=O)[C@](O)(c5cccs5)c5cc6ccccc6s5)C4)C3)c2c2c1CCC2)c1ccc(O)c2[nH]c(=O)ccc12
• InChI: InChI=1S/C50H58N6O6S2Si/c1-48(2,3)65(4,5)62-40(35-16-18-39(57)45-36(35)17-19-44(58)52-45)28-51-27-32-23-38-46(37-13-8-12-34(32)37)56(54-53-38)21-10-20-55-29-49(30-55)25-33(26-49)61-47(59)50(60,42-15-9-22-63-42)43-24-31-11-6-7-14-41(31)64-43/h6-7,9,11,14-19,22-24,33,40,51,57,60H,8,10,12-13,20-21,25-30H2,1-5H3,(H,52,58)/t40-,50-/m0/s1
• InChIKey: GLRWXQMKHOVTBV-YMUMCLEOSA-N
• XLogP: 8.93
• TPSA: 154.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	931.27
LogP ≤ 5	8.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[3-[5-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-7,8-dihydro-6H-cyclopenta[g]benzotriazol-1-yl]propyl]-2-azaspiro[3.3]heptan-6-yl] (2S)-2-(1-benzothiophen-2-yl)-2-hydroxy-2-thiophen-2-ylacetate?

The IUPAC name of [2-[3-[5-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-7,8-dihydro-6H-cyclopenta[g]benzotriazol-1-yl]propyl]-2-azaspiro[3.3]heptan-6-yl] (2S)-2-(1-benzothiophen-2-yl)-2-hydroxy-2-thiophen-2-ylacetate (CID 169287586) is [2-[3-[5-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-7,8-dihydro-6H-cyclopenta[g]benzotriazol-1-yl]propyl]-2-azaspiro[3.3]heptan-6-yl] (2S)-2-(1-benzothiophen-2-yl)-2-hydroxy-2-thiophen-2-ylacetate.

What is the SMILES notation for [2-[3-[5-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-7,8-dihydro-6H-cyclopenta[g]benzotriazol-1-yl]propyl]-2-azaspiro[3.3]heptan-6-yl] (2S)-2-(1-benzothiophen-2-yl)-2-hydroxy-2-thiophen-2-ylacetate?

The canonical SMILES for [2-[3-[5-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-7,8-dihydro-6H-cyclopenta[g]benzotriazol-1-yl]propyl]-2-azaspiro[3.3]heptan-6-yl] (2S)-2-(1-benzothiophen-2-yl)-2-hydroxy-2-thiophen-2-ylacetate is CC(C)(C)[Si](C)(C)O[C@@H](CNCc1cc2nnn(CCCN3CC4(CC(OC(=O)[C@](O)(c5cccs5)c5cc6ccccc6s5)C4)C3)c2c2c1CCC2)c1ccc(O)c2[nH]c(=O)ccc12.

What is the InChIKey of [2-[3-[5-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-7,8-dihydro-6H-cyclopenta[g]benzotriazol-1-yl]propyl]-2-azaspiro[3.3]heptan-6-yl] (2S)-2-(1-benzothiophen-2-yl)-2-hydroxy-2-thiophen-2-ylacetate?

The InChIKey is GLRWXQMKHOVTBV-YMUMCLEOSA-N. The full InChI is InChI=1S/C50H58N6O6S2Si/c1-48(2,3)65(4,5)62-40(35-16-18-39(57)45-36(35)17-19-44(58)52-45)28-51-27-32-23-38-46(37-13-8-12-34(32)37)56(54-53-38)21-10-20-55-29-49(30-55)25-33(26-49)61-47(59)50(60,42-15-9-22-63-42)43-24-31-11-6-7-14-41(31)64-43/h6-7,9,11,14-19,22-24,33,40,51,57,60H,8,10,12-13,20-21,25-30H2,1-5H3,(H,52,58)/t40-,50-/m0/s1.

What are the key properties of [2-[3-[5-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-7,8-dihydro-6H-cyclopenta[g]benzotriazol-1-yl]propyl]-2-azaspiro[3.3]heptan-6-yl] (2S)-2-(1-benzothiophen-2-yl)-2-hydroxy-2-thiophen-2-ylacetate?

[2-[3-[5-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-7,8-dihydro-6H-cyclopenta[g]benzotriazol-1-yl]propyl]-2-azaspiro[3.3]heptan-6-yl] (2S)-2-(1-benzothiophen-2-yl)-2-hydroxy-2-thiophen-2-ylacetate has a molecular weight of 931.27 g/mol, XLogP of 8.93, 15 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3-[5-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-7,8-dihydro-6H-cyclopenta[g]benzotriazol-1-yl]propyl]-2-azaspiro[3.3]heptan-6-yl] (2S)-2-(1-benzothiophen-2-yl)-2-hydroxy-2-thiophen-2-ylacetate is sourced from PubChem (CID 169287586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).