methyl 2-[4-[5-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentoxy]phenyl]-2-hydroxy-2-phenylacetate

C49H62N2O9Si — CID 131749189

About methyl 2-[4-[5-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentoxy]phenyl]-2-hydroxy-2-phenylacetate

methyl 2-[4-[5-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentoxy]phenyl]-2-hydroxy-2-phenylacetate (PubChem CID 131749189) has the molecular formula C49H62N2O9Si and a molecular weight of 851.13 g/mol. Its IUPAC name is methyl 2-[4-[5-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentoxy]phenyl]-2-hydroxy-2-phenylacetate.

Molecular Properties

• Compound Name: methyl 2-[4-[5-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentoxy]phenyl]-2-hydroxy-2-phenylacetate
• PubChem CID: 131749189
• Molecular Formula: C49H62N2O9Si
• Molecular Weight: 851.13 g/mol
• Exact Mass: 850.42
• IUPAC Name: methyl 2-[4-[5-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentoxy]phenyl]-2-hydroxy-2-phenylacetate
• SMILES: COC(=O)C(O)(c1ccccc1)c1ccc(OCCCCCN(C[C@H](O[Si](C)(C)C(C)(C)C)c2ccc(OCc3ccccc3)c3[nH]c(=O)ccc23)C(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C49H62N2O9Si/c1-47(2,3)59-46(54)51(31-17-12-18-32-57-38-25-23-37(24-26-38)49(55,45(53)56-7)36-21-15-11-16-22-36)33-42(60-61(8,9)48(4,5)6)39-27-29-41(44-40(39)28-30-43(52)50-44)58-34-35-19-13-10-14-20-35/h10-11,13-16,19-30,42,55H,12,17-18,31-34H2,1-9H3,(H,50,52)/t42-,49?/m0/s1
• InChIKey: RNAFHRAOQTWEQP-CBCAHKIVSA-N
• XLogP: 10.07
• TPSA: 136.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	851.13
LogP ≤ 5	10.07
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-[4-[5-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentoxy]phenyl]-2-hydroxy-2-phenylacetate?

The IUPAC name of methyl 2-[4-[5-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentoxy]phenyl]-2-hydroxy-2-phenylacetate (CID 131749189) is methyl 2-[4-[5-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentoxy]phenyl]-2-hydroxy-2-phenylacetate.

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

The canonical SMILES for methyl 2-[4-[5-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentoxy]phenyl]-2-hydroxy-2-phenylacetate is COC(=O)C(O)(c1ccccc1)c1ccc(OCCCCCN(C[C@H](O[Si](C)(C)C(C)(C)C)c2ccc(OCc3ccccc3)c3[nH]c(=O)ccc23)C(=O)OC(C)(C)C)cc1.

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

The InChIKey is RNAFHRAOQTWEQP-CBCAHKIVSA-N. The full InChI is InChI=1S/C49H62N2O9Si/c1-47(2,3)59-46(54)51(31-17-12-18-32-57-38-25-23-37(24-26-38)49(55,45(53)56-7)36-21-15-11-16-22-36)33-42(60-61(8,9)48(4,5)6)39-27-29-41(44-40(39)28-30-43(52)50-44)58-34-35-19-13-10-14-20-35/h10-11,13-16,19-30,42,55H,12,17-18,31-34H2,1-9H3,(H,50,52)/t42-,49?/m0/s1.

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

methyl 2-[4-[5-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentoxy]phenyl]-2-hydroxy-2-phenylacetate has a molecular weight of 851.13 g/mol, XLogP of 10.07, 18 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[5-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentoxy]phenyl]-2-hydroxy-2-phenylacetate is sourced from PubChem (CID 131749189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).