methyl 2-[3-[6-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoyl]phenyl]-2-hydroxy-2-phenylacetate

C50H62N2O9Si — CID 158307859

About methyl 2-[3-[6-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoyl]phenyl]-2-hydroxy-2-phenylacetate

methyl 2-[3-[6-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoyl]phenyl]-2-hydroxy-2-phenylacetate (PubChem CID 158307859) has the molecular formula C50H62N2O9Si and a molecular weight of 863.14 g/mol. Its IUPAC name is methyl 2-[3-[6-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoyl]phenyl]-2-hydroxy-2-phenylacetate.

Molecular Properties

• Compound Name: methyl 2-[3-[6-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoyl]phenyl]-2-hydroxy-2-phenylacetate
• PubChem CID: 158307859
• Molecular Formula: C50H62N2O9Si
• Molecular Weight: 863.14 g/mol
• Exact Mass: 862.42
• IUPAC Name: methyl 2-[3-[6-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoyl]phenyl]-2-hydroxy-2-phenylacetate
• SMILES: COC(=O)C(O)(c1ccccc1)c1cccc(C(=O)CCCCCN(C[C@H](O[Si](C)(C)C(C)(C)C)c2ccc(OCc3ccccc3)c3[nH]c(=O)ccc23)C(=O)OC(C)(C)C)c1
• InChI: InChI=1S/C50H62N2O9Si/c1-48(2,3)60-47(56)52(31-18-12-17-26-41(53)36-22-19-25-38(32-36)50(57,46(55)58-7)37-23-15-11-16-24-37)33-43(61-62(8,9)49(4,5)6)39-27-29-42(45-40(39)28-30-44(54)51-45)59-34-35-20-13-10-14-21-35/h10-11,13-16,19-25,27-30,32,43,57H,12,17-18,26,31,33-34H2,1-9H3,(H,51,54)/t43-,50?/m0/s1
• InChIKey: GNHQRMJJGUBXFC-FTFZDHPUSA-N
• XLogP: 10.26
• TPSA: 144.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	863.14
LogP ≤ 5	10.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[6-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoyl]phenyl]-2-hydroxy-2-phenylacetate?

The IUPAC name of methyl 2-[3-[6-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoyl]phenyl]-2-hydroxy-2-phenylacetate (CID 158307859) is methyl 2-[3-[6-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoyl]phenyl]-2-hydroxy-2-phenylacetate.

What is the SMILES notation for methyl 2-[3-[6-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoyl]phenyl]-2-hydroxy-2-phenylacetate?

The canonical SMILES for methyl 2-[3-[6-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoyl]phenyl]-2-hydroxy-2-phenylacetate is COC(=O)C(O)(c1ccccc1)c1cccc(C(=O)CCCCCN(C[C@H](O[Si](C)(C)C(C)(C)C)c2ccc(OCc3ccccc3)c3[nH]c(=O)ccc23)C(=O)OC(C)(C)C)c1.

What is the InChIKey of methyl 2-[3-[6-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoyl]phenyl]-2-hydroxy-2-phenylacetate?

The InChIKey is GNHQRMJJGUBXFC-FTFZDHPUSA-N. The full InChI is InChI=1S/C50H62N2O9Si/c1-48(2,3)60-47(56)52(31-18-12-17-26-41(53)36-22-19-25-38(32-36)50(57,46(55)58-7)37-23-15-11-16-24-37)33-43(61-62(8,9)49(4,5)6)39-27-29-42(45-40(39)28-30-44(54)51-45)59-34-35-20-13-10-14-21-35/h10-11,13-16,19-25,27-30,32,43,57H,12,17-18,26,31,33-34H2,1-9H3,(H,51,54)/t43-,50?/m0/s1.

What are the key properties of methyl 2-[3-[6-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoyl]phenyl]-2-hydroxy-2-phenylacetate?

methyl 2-[3-[6-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoyl]phenyl]-2-hydroxy-2-phenylacetate has a molecular weight of 863.14 g/mol, XLogP of 10.26, 18 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[3-[6-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoyl]phenyl]-2-hydroxy-2-phenylacetate is sourced from PubChem (CID 158307859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).