(1-benzylpiperidin-4-yl)methyl 2-[3-[3-[[4-[[[(2R)-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]propylcarbamoylamino]phenyl]-2-hydroxy-2-phenylacetate

C61H76N6O10Si — CID 140734553

About (1-benzylpiperidin-4-yl)methyl 2-[3-[3-[[4-[[[(2R)-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]propylcarbamoylamino]phenyl]-2-hydroxy-2-phenylacetate

(1-benzylpiperidin-4-yl)methyl 2-[3-[3-[[4-[[[(2R)-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]propylcarbamoylamino]phenyl]-2-hydroxy-2-phenylacetate (PubChem CID 140734553) has the molecular formula C61H76N6O10Si and a molecular weight of 1081.40 g/mol. Its IUPAC name is (1-benzylpiperidin-4-yl)methyl 2-[3-[3-[[4-[[[(2R)-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]propylcarbamoylamino]phenyl]-2-hydroxy-2-phenylacetate.

Molecular Properties

• Compound Name: (1-benzylpiperidin-4-yl)methyl 2-[3-[3-[[4-[[[(2R)-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]propylcarbamoylamino]phenyl]-2-hydroxy-2-phenylacetate
• PubChem CID: 140734553
• Molecular Formula: C61H76N6O10Si
• Molecular Weight: 1081.40 g/mol
• Exact Mass: 1080.54
• IUPAC Name: (1-benzylpiperidin-4-yl)methyl 2-[3-[3-[[4-[[[(2R)-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]propylcarbamoylamino]phenyl]-2-hydroxy-2-phenylacetate
• SMILES: CC(C)(C)OC(=O)N(Cc1ccc(C(=O)NCCCNC(=O)Nc2cccc(C(O)(C(=O)OCC3CCN(Cc4ccccc4)CC3)c3ccccc3)c2)cc1)C[C@H](O[Si](C)(C)C(C)(C)C)c1ccc(O)c2[nH]c(=O)ccc12
• InChI: InChI=1S/C61H76N6O10Si/c1-59(2,3)76-58(73)67(40-52(77-78(7,8)60(4,5)6)49-27-29-51(68)54-50(49)28-30-53(69)65-54)39-43-23-25-45(26-24-43)55(70)62-33-16-34-63-57(72)64-48-22-15-21-47(37-48)61(74,46-19-13-10-14-20-46)56(71)75-41-44-31-35-66(36-32-44)38-42-17-11-9-12-18-42/h9-15,17-30,37,44,52,68,74H,16,31-36,38-41H2,1-8H3,(H,62,70)(H,65,69)(H2,63,64,72)/t52-,61?/m0/s1
• InChIKey: ZWOYDPCNANQZFI-BDSTTYHGSA-N
• XLogP: 10.37
• TPSA: 211.86 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1081.40
LogP ≤ 5	10.37
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

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 (1-benzylpiperidin-4-yl)methyl 2-[3-[3-[[4-[[[(2R)-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]propylcarbamoylamino]phenyl]-2-hydroxy-2-phenylacetate?

The IUPAC name of (1-benzylpiperidin-4-yl)methyl 2-[3-[3-[[4-[[[(2R)-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]propylcarbamoylamino]phenyl]-2-hydroxy-2-phenylacetate (CID 140734553) is (1-benzylpiperidin-4-yl)methyl 2-[3-[3-[[4-[[[(2R)-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]propylcarbamoylamino]phenyl]-2-hydroxy-2-phenylacetate.

What is the SMILES notation for (1-benzylpiperidin-4-yl)methyl 2-[3-[3-[[4-[[[(2R)-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]propylcarbamoylamino]phenyl]-2-hydroxy-2-phenylacetate?

The canonical SMILES for (1-benzylpiperidin-4-yl)methyl 2-[3-[3-[[4-[[[(2R)-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]propylcarbamoylamino]phenyl]-2-hydroxy-2-phenylacetate is CC(C)(C)OC(=O)N(Cc1ccc(C(=O)NCCCNC(=O)Nc2cccc(C(O)(C(=O)OCC3CCN(Cc4ccccc4)CC3)c3ccccc3)c2)cc1)C[C@H](O[Si](C)(C)C(C)(C)C)c1ccc(O)c2[nH]c(=O)ccc12.

What is the InChIKey of (1-benzylpiperidin-4-yl)methyl 2-[3-[3-[[4-[[[(2R)-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]propylcarbamoylamino]phenyl]-2-hydroxy-2-phenylacetate?

The InChIKey is ZWOYDPCNANQZFI-BDSTTYHGSA-N. The full InChI is InChI=1S/C61H76N6O10Si/c1-59(2,3)76-58(73)67(40-52(77-78(7,8)60(4,5)6)49-27-29-51(68)54-50(49)28-30-53(69)65-54)39-43-23-25-45(26-24-43)55(70)62-33-16-34-63-57(72)64-48-22-15-21-47(37-48)61(74,46-19-13-10-14-20-46)56(71)75-41-44-31-35-66(36-32-44)38-42-17-11-9-12-18-42/h9-15,17-30,37,44,52,68,74H,16,31-36,38-41H2,1-8H3,(H,62,70)(H,65,69)(H2,63,64,72)/t52-,61?/m0/s1.

What are the key properties of (1-benzylpiperidin-4-yl)methyl 2-[3-[3-[[4-[[[(2R)-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]propylcarbamoylamino]phenyl]-2-hydroxy-2-phenylacetate?

(1-benzylpiperidin-4-yl)methyl 2-[3-[3-[[4-[[[(2R)-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]propylcarbamoylamino]phenyl]-2-hydroxy-2-phenylacetate has a molecular weight of 1081.40 g/mol, XLogP of 10.37, 20 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1-benzylpiperidin-4-yl)methyl 2-[3-[3-[[4-[[[(2R)-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]propylcarbamoylamino]phenyl]-2-hydroxy-2-phenylacetate is sourced from PubChem (CID 140734553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).