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]hexoxy]benzoic acid

C42H56N2O8Si — CID 140855778

About 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]hexoxy]benzoic acid

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]hexoxy]benzoic acid (PubChem CID 140855778) has the molecular formula C42H56N2O8Si and a molecular weight of 745.00 g/mol. Its IUPAC name is 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]hexoxy]benzoic acid.

Molecular Properties

• Compound Name: 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]hexoxy]benzoic acid
• PubChem CID: 140855778
• Molecular Formula: C42H56N2O8Si
• Molecular Weight: 745.00 g/mol
• Exact Mass: 744.38
• IUPAC Name: 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]hexoxy]benzoic acid
• SMILES: CC(C)(C)OC(=O)N(CCCCCCOc1cccc(C(=O)O)c1)C[C@H](O[Si](C)(C)C(C)(C)C)c1ccc(OCc2ccccc2)c2[nH]c(=O)ccc12
• InChI: InChI=1S/C42H56N2O8Si/c1-41(2,3)51-40(48)44(25-14-9-10-15-26-49-32-20-16-19-31(27-32)39(46)47)28-36(52-53(7,8)42(4,5)6)33-21-23-35(38-34(33)22-24-37(45)43-38)50-29-30-17-12-11-13-18-30/h11-13,16-24,27,36H,9-10,14-15,25-26,28-29H2,1-8H3,(H,43,45)(H,46,47)/t36-/m0/s1
• InChIKey: UZPUBYOAPSRQIJ-BHVANESWSA-N
• XLogP: 9.74
• TPSA: 127.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.00
LogP ≤ 5	9.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 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]hexoxy]benzoic acid?

The IUPAC name of 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]hexoxy]benzoic acid (CID 140855778) is 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]hexoxy]benzoic acid.

What is the SMILES notation for 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]hexoxy]benzoic acid?

The canonical SMILES for 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]hexoxy]benzoic acid is CC(C)(C)OC(=O)N(CCCCCCOc1cccc(C(=O)O)c1)C[C@H](O[Si](C)(C)C(C)(C)C)c1ccc(OCc2ccccc2)c2[nH]c(=O)ccc12.

What is the InChIKey of 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]hexoxy]benzoic acid?

The InChIKey is UZPUBYOAPSRQIJ-BHVANESWSA-N. The full InChI is InChI=1S/C42H56N2O8Si/c1-41(2,3)51-40(48)44(25-14-9-10-15-26-49-32-20-16-19-31(27-32)39(46)47)28-36(52-53(7,8)42(4,5)6)33-21-23-35(38-34(33)22-24-37(45)43-38)50-29-30-17-12-11-13-18-30/h11-13,16-24,27,36H,9-10,14-15,25-26,28-29H2,1-8H3,(H,43,45)(H,46,47)/t36-/m0/s1.

What are the key properties of 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]hexoxy]benzoic acid?

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]hexoxy]benzoic acid has a molecular weight of 745.00 g/mol, XLogP of 9.74, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 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]hexoxy]benzoic acid is sourced from PubChem (CID 140855778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).