[4-[2-[[2-[4-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]phenoxy]acetyl]amino]ethyl-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate

C47H62N4O8S2Si — CID 140656430

About [4-[2-[[2-[4-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]phenoxy]acetyl]amino]ethyl-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate

[4-[2-[[2-[4-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]phenoxy]acetyl]amino]ethyl-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate (PubChem CID 140656430) has the molecular formula C47H62N4O8S2Si and a molecular weight of 903.25 g/mol. Its IUPAC name is [4-[2-[[2-[4-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]phenoxy]acetyl]amino]ethyl-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate.

Molecular Properties

• Compound Name: [4-[2-[[2-[4-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]phenoxy]acetyl]amino]ethyl-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate
• PubChem CID: 140656430
• Molecular Formula: C47H62N4O8S2Si
• Molecular Weight: 903.25 g/mol
• Exact Mass: 902.38
• IUPAC Name: [4-[2-[[2-[4-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]phenoxy]acetyl]amino]ethyl-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate
• SMILES: CC(Cc1ccc(OCC(=O)NCCN(C)C2CCC(OC(=O)C(O)(c3cccs3)c3cccs3)CC2)cc1)NC[C@H](O[Si](C)(C)C(C)(C)C)c1ccc(O)c2[nH]c(=O)ccc12
• InChI: InChI=1S/C47H62N4O8S2Si/c1-31(49-29-39(59-62(6,7)46(2,3)4)36-20-22-38(52)44-37(36)21-23-42(53)50-44)28-32-12-16-34(17-13-32)57-30-43(54)48-24-25-51(5)33-14-18-35(19-15-33)58-45(55)47(56,40-10-8-26-60-40)41-11-9-27-61-41/h8-13,16-17,20-23,26-27,31,33,35,39,49,52,56H,14-15,18-19,24-25,28-30H2,1-7H3,(H,48,54)(H,50,53)/t31?,33?,35?,39-/m0/s1
• InChIKey: LVAQDHOMIVBWCV-CSBRADJOSA-N
• XLogP: 7.86
• TPSA: 162.45 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	903.25
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[2-[[2-[4-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]phenoxy]acetyl]amino]ethyl-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate?

The IUPAC name of [4-[2-[[2-[4-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]phenoxy]acetyl]amino]ethyl-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate (CID 140656430) is [4-[2-[[2-[4-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]phenoxy]acetyl]amino]ethyl-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate.

What is the SMILES notation for [4-[2-[[2-[4-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]phenoxy]acetyl]amino]ethyl-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate?

The canonical SMILES for [4-[2-[[2-[4-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]phenoxy]acetyl]amino]ethyl-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate is CC(Cc1ccc(OCC(=O)NCCN(C)C2CCC(OC(=O)C(O)(c3cccs3)c3cccs3)CC2)cc1)NC[C@H](O[Si](C)(C)C(C)(C)C)c1ccc(O)c2[nH]c(=O)ccc12.

What is the InChIKey of [4-[2-[[2-[4-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]phenoxy]acetyl]amino]ethyl-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate?

The InChIKey is LVAQDHOMIVBWCV-CSBRADJOSA-N. The full InChI is InChI=1S/C47H62N4O8S2Si/c1-31(49-29-39(59-62(6,7)46(2,3)4)36-20-22-38(52)44-37(36)21-23-42(53)50-44)28-32-12-16-34(17-13-32)57-30-43(54)48-24-25-51(5)33-14-18-35(19-15-33)58-45(55)47(56,40-10-8-26-60-40)41-11-9-27-61-41/h8-13,16-17,20-23,26-27,31,33,35,39,49,52,56H,14-15,18-19,24-25,28-30H2,1-7H3,(H,48,54)(H,50,53)/t31?,33?,35?,39-/m0/s1.

What are the key properties of [4-[2-[[2-[4-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]phenoxy]acetyl]amino]ethyl-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate?

[4-[2-[[2-[4-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]phenoxy]acetyl]amino]ethyl-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate has a molecular weight of 903.25 g/mol, XLogP of 7.86, 19 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[[2-[4-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]phenoxy]acetyl]amino]ethyl-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate is sourced from PubChem (CID 140656430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).