2-[4-[[4-[[[4-[[[2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoyl]amino]methyl]phenyl]methoxy]phenyl]-2-hydroxy-2-phenylacetic acid

C52H59N3O10Si — CID 175041333

About 2-[4-[[4-[[[4-[[[2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoyl]amino]methyl]phenyl]methoxy]phenyl]-2-hydroxy-2-phenylacetic acid

2-[4-[[4-[[[4-[[[2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoyl]amino]methyl]phenyl]methoxy]phenyl]-2-hydroxy-2-phenylacetic acid (PubChem CID 175041333) has the molecular formula C52H59N3O10Si and a molecular weight of 914.14 g/mol. Its IUPAC name is 2-[4-[[4-[[[4-[[[2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoyl]amino]methyl]phenyl]methoxy]phenyl]-2-hydroxy-2-phenylacetic acid.

Molecular Properties

• Compound Name: 2-[4-[[4-[[[4-[[[2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoyl]amino]methyl]phenyl]methoxy]phenyl]-2-hydroxy-2-phenylacetic acid
• PubChem CID: 175041333
• Molecular Formula: C52H59N3O10Si
• Molecular Weight: 914.14 g/mol
• Exact Mass: 913.40
• IUPAC Name: 2-[4-[[4-[[[4-[[[2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoyl]amino]methyl]phenyl]methoxy]phenyl]-2-hydroxy-2-phenylacetic acid
• SMILES: CC(C)(C)OC(=O)N(Cc1ccc(C(=O)NCc2ccc(COc3ccc(C(O)(C(=O)O)c4ccccc4)cc3)cc2)cc1)CC(O[Si](C)(C)C(C)(C)C)c1ccc(O)c2[nH]c(=O)ccc12
• InChI: InChI=1S/C52H59N3O10Si/c1-50(2,3)64-49(61)55(32-44(65-66(7,8)51(4,5)6)41-26-28-43(56)46-42(41)27-29-45(57)54-46)31-35-18-20-37(21-19-35)47(58)53-30-34-14-16-36(17-15-34)33-63-40-24-22-39(23-25-40)52(62,48(59)60)38-12-10-9-11-13-38/h9-29,44,56,62H,30-33H2,1-8H3,(H,53,58)(H,54,57)(H,59,60)
• InChIKey: OIPVGKUMWXKURT-UHFFFAOYSA-N
• XLogP: 9.56
• TPSA: 187.72 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	914.14
LogP ≤ 5	9.56
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[[[4-[[[2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoyl]amino]methyl]phenyl]methoxy]phenyl]-2-hydroxy-2-phenylacetic acid?

The IUPAC name of 2-[4-[[4-[[[4-[[[2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoyl]amino]methyl]phenyl]methoxy]phenyl]-2-hydroxy-2-phenylacetic acid (CID 175041333) is 2-[4-[[4-[[[4-[[[2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoyl]amino]methyl]phenyl]methoxy]phenyl]-2-hydroxy-2-phenylacetic acid.

What is the SMILES notation for 2-[4-[[4-[[[4-[[[2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoyl]amino]methyl]phenyl]methoxy]phenyl]-2-hydroxy-2-phenylacetic acid?

The canonical SMILES for 2-[4-[[4-[[[4-[[[2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoyl]amino]methyl]phenyl]methoxy]phenyl]-2-hydroxy-2-phenylacetic acid is CC(C)(C)OC(=O)N(Cc1ccc(C(=O)NCc2ccc(COc3ccc(C(O)(C(=O)O)c4ccccc4)cc3)cc2)cc1)CC(O[Si](C)(C)C(C)(C)C)c1ccc(O)c2[nH]c(=O)ccc12.

What is the InChIKey of 2-[4-[[4-[[[4-[[[2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoyl]amino]methyl]phenyl]methoxy]phenyl]-2-hydroxy-2-phenylacetic acid?

The InChIKey is OIPVGKUMWXKURT-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H59N3O10Si/c1-50(2,3)64-49(61)55(32-44(65-66(7,8)51(4,5)6)41-26-28-43(56)46-42(41)27-29-45(57)54-46)31-35-18-20-37(21-19-35)47(58)53-30-34-14-16-36(17-15-34)33-63-40-24-22-39(23-25-40)52(62,48(59)60)38-12-10-9-11-13-38/h9-29,44,56,62H,30-33H2,1-8H3,(H,53,58)(H,54,57)(H,59,60).

What are the key properties of 2-[4-[[4-[[[4-[[[2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoyl]amino]methyl]phenyl]methoxy]phenyl]-2-hydroxy-2-phenylacetic acid?

2-[4-[[4-[[[4-[[[2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoyl]amino]methyl]phenyl]methoxy]phenyl]-2-hydroxy-2-phenylacetic acid has a molecular weight of 914.14 g/mol, XLogP of 9.56, 16 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-[[[4-[[[2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoyl]amino]methyl]phenyl]methoxy]phenyl]-2-hydroxy-2-phenylacetic acid is sourced from PubChem (CID 175041333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).