[4-[3-[5-[[[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-methylamino]cyclohexyl] (2R)-2-hydroxy-2-(5-methylthiophen-2-yl)-2-thiophen-2-ylacetate

C48H62N6O6S2Si — CID 174140030

About [4-[3-[5-[[[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-methylamino]cyclohexyl] (2R)-2-hydroxy-2-(5-methylthiophen-2-yl)-2-thiophen-2-ylacetate

[4-[3-[5-[[[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-methylamino]cyclohexyl] (2R)-2-hydroxy-2-(5-methylthiophen-2-yl)-2-thiophen-2-ylacetate (PubChem CID 174140030) has the molecular formula C48H62N6O6S2Si and a molecular weight of 911.28 g/mol. Its IUPAC name is [4-[3-[5-[[[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-methylamino]cyclohexyl] (2R)-2-hydroxy-2-(5-methylthiophen-2-yl)-2-thiophen-2-ylacetate.

Molecular Properties

• Compound Name: [4-[3-[5-[[[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-methylamino]cyclohexyl] (2R)-2-hydroxy-2-(5-methylthiophen-2-yl)-2-thiophen-2-ylacetate
• PubChem CID: 174140030
• Molecular Formula: C48H62N6O6S2Si
• Molecular Weight: 911.28 g/mol
• Exact Mass: 910.39
• IUPAC Name: [4-[3-[5-[[[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-methylamino]cyclohexyl] (2R)-2-hydroxy-2-(5-methylthiophen-2-yl)-2-thiophen-2-ylacetate
• SMILES: Cc1ccc([C@@](O)(C(=O)OC2CCC(N(C)CCCn3nnc4cc(CNCC(O[Si](C)(C)C(C)(C)C)c5ccc(O)c6[nH]c(=O)ccc56)c5c(c43)CCC5)CC2)c2cccs2)s1
• InChI: InChI=1S/C48H62N6O6S2Si/c1-30-14-22-42(62-30)48(58,41-13-9-26-61-41)46(57)59-33-17-15-32(16-18-33)53(5)24-10-25-54-45-37-12-8-11-34(37)31(27-38(45)51-52-54)28-49-29-40(60-63(6,7)47(2,3)4)35-19-21-39(55)44-36(35)20-23-43(56)50-44/h9,13-14,19-23,26-27,32-33,40,49,55,58H,8,10-12,15-18,24-25,28-29H2,1-7H3,(H,50,56)/t32?,33?,40?,48-/m1/s1
• InChIKey: UHFJLPRUSDAEED-YLRRKSTPSA-N
• XLogP: 8.86
• TPSA: 154.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	911.28
LogP ≤ 5	8.86
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 [4-[3-[5-[[[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-methylamino]cyclohexyl] (2R)-2-hydroxy-2-(5-methylthiophen-2-yl)-2-thiophen-2-ylacetate?

The IUPAC name of [4-[3-[5-[[[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-methylamino]cyclohexyl] (2R)-2-hydroxy-2-(5-methylthiophen-2-yl)-2-thiophen-2-ylacetate (CID 174140030) is [4-[3-[5-[[[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-methylamino]cyclohexyl] (2R)-2-hydroxy-2-(5-methylthiophen-2-yl)-2-thiophen-2-ylacetate.

What is the SMILES notation for [4-[3-[5-[[[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-methylamino]cyclohexyl] (2R)-2-hydroxy-2-(5-methylthiophen-2-yl)-2-thiophen-2-ylacetate?

The canonical SMILES for [4-[3-[5-[[[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-methylamino]cyclohexyl] (2R)-2-hydroxy-2-(5-methylthiophen-2-yl)-2-thiophen-2-ylacetate is Cc1ccc([C@@](O)(C(=O)OC2CCC(N(C)CCCn3nnc4cc(CNCC(O[Si](C)(C)C(C)(C)C)c5ccc(O)c6[nH]c(=O)ccc56)c5c(c43)CCC5)CC2)c2cccs2)s1.

What is the InChIKey of [4-[3-[5-[[[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-methylamino]cyclohexyl] (2R)-2-hydroxy-2-(5-methylthiophen-2-yl)-2-thiophen-2-ylacetate?

The InChIKey is UHFJLPRUSDAEED-YLRRKSTPSA-N. The full InChI is InChI=1S/C48H62N6O6S2Si/c1-30-14-22-42(62-30)48(58,41-13-9-26-61-41)46(57)59-33-17-15-32(16-18-33)53(5)24-10-25-54-45-37-12-8-11-34(37)31(27-38(45)51-52-54)28-49-29-40(60-63(6,7)47(2,3)4)35-19-21-39(55)44-36(35)20-23-43(56)50-44/h9,13-14,19-23,26-27,32-33,40,49,55,58H,8,10-12,15-18,24-25,28-29H2,1-7H3,(H,50,56)/t32?,33?,40?,48-/m1/s1.

What are the key properties of [4-[3-[5-[[[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-methylamino]cyclohexyl] (2R)-2-hydroxy-2-(5-methylthiophen-2-yl)-2-thiophen-2-ylacetate?

[4-[3-[5-[[[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-methylamino]cyclohexyl] (2R)-2-hydroxy-2-(5-methylthiophen-2-yl)-2-thiophen-2-ylacetate has a molecular weight of 911.28 g/mol, XLogP of 8.86, 16 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-[5-[[[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-methylamino]cyclohexyl] (2R)-2-hydroxy-2-(5-methylthiophen-2-yl)-2-thiophen-2-ylacetate is sourced from PubChem (CID 174140030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).