2-[1-[2-[[4-[[[2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]sulfonylmethylamino]ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide

C45H57N5O6SSi — CID 66858456

IUPAC2-[1-[2-[[4-[[[2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]sulfonylmethylamino]ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide
SMILESCC(C)(C)[Si](C)(C)OC(CNCc1ccc(S(=O)(=O)CNCCN2CCC(C(C(N)=O)(c3ccccc3)c3ccccc3)C2)cc1)c1ccc(O)c2[nH]c(=O)ccc12
InChIInChI=1S/C45H57N5O6SSi/c1-44(2,3)58(4,5)56-40(37-20-22-39(51)42-38(37)21-23-41(52)49-42)29-48-28-32-16-18-36(19-17-32)57(54,55)31-47-25-27-50-26-24-35(30-50)45(43(46)53,33-12-8-6-9-13-33)34-14-10-7-11-15-34/h6-23,35,40,47-48,51H,24-31H2,1-5H3,(H2,46,53)(H,49,52)
InChIKeyCAOSCRVSASCCSE-UHFFFAOYSA-N
MW824.13 g/mol
LogP6.20
Rot. Bonds17

About 2-[1-[2-[[4-[[[2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]sulfonylmethylamino]ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide

2-[1-[2-[[4-[[[2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]sulfonylmethylamino]ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide (PubChem CID 66858456) has the molecular formula C45H57N5O6SSi and a molecular weight of 824.13 g/mol. Its IUPAC name is 2-[1-[2-[[4-[[[2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]sulfonylmethylamino]ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide.

Molecular Properties

Compound Name2-[1-[2-[[4-[[[2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]sulfonylmethylamino]ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide
PubChem CID66858456
Molecular FormulaC45H57N5O6SSi
Molecular Weight824.13 g/mol
Exact Mass823.38
IUPAC Name2-[1-[2-[[4-[[[2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]sulfonylmethylamino]ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide
SMILESCC(C)(C)[Si](C)(C)OC(CNCc1ccc(S(=O)(=O)CNCCN2CCC(C(C(N)=O)(c3ccccc3)c3ccccc3)C2)cc1)c1ccc(O)c2[nH]c(=O)ccc12
InChIInChI=1S/C45H57N5O6SSi/c1-44(2,3)58(4,5)56-40(37-20-22-39(51)42-38(37)21-23-41(52)49-42)29-48-28-32-16-18-36(19-17-32)57(54,55)31-47-25-27-50-26-24-35(30-50)45(43(46)53,33-12-8-6-9-13-33)34-14-10-7-11-15-34/h6-23,35,40,47-48,51H,24-31H2,1-5H3,(H2,46,53)(H,49,52)
InChIKeyCAOSCRVSASCCSE-UHFFFAOYSA-N
XLogP6.20
TPSA166.85 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500824.13
LogP ≤ 56.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[1-[2-[[4-[[[2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]sulfonylmethylamino]ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide with MolForge

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Related Compounds

2-[(3S)-1-[2-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]sulfonyl-methylamino]ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide
CID 66860352
2-[(3S)-1-[2-[5-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentylcarbamoylamino]ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide
CID 66858217
2-[(3S)-1-[3-[5-[3-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]thiophen-2-yl]propyl]pyrrolidin-3-yl]-2,2-diphenylacetamide
CID 68765312
2-[1-[2-[(4-formylphenyl)sulfonylmethylamino]ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide
CID 87181673
5-[1-[tert-butyl(dimethyl)silyl]oxy-2-[[4-[3-[4-hydroxy-3-(1-methyl-4-phenylpiperidin-4-yl)phenyl]propoxy]phenyl]methylamino]ethyl]-8-hydroxy-1H-quinolin-2-one
CID 123273634
[1-[2-[[3-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]methylcarbamoylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 66968056
5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-(piperidin-4-ylmethylamino)ethyl]-8-hydroxy-1H-quinolin-2-one
CID 145136094
4-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]methyl]benzoic acid
CID 175041664
5-[3-[4-[1-[3-[[5-[4-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-5-oxopentyl]-methylamino]-3-oxopropyl]piperidin-4-yl]oxypiperidin-1-yl]propanoyl-methylamino]-N-[4-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]pentanamide
CID 142765340
2-[(3S)-1-[9-[[(2S)-2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]nonyl]pyrrolidin-3-yl]-2,2-diphenylacetamide
CID 66858084
3-[4-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]piperidin-1-yl]-N-[(2-chlorophenyl)methyl]propanamide
CID 68924181
3-[4-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]piperidin-1-yl]-N-[(2-methoxyphenyl)methyl]propanamide
CID 68926377

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[[4-[[[2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]sulfonylmethylamino]ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide?
The IUPAC name of 2-[1-[2-[[4-[[[2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]sulfonylmethylamino]ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide (CID 66858456) is 2-[1-[2-[[4-[[[2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]sulfonylmethylamino]ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide.
What is the SMILES notation for 2-[1-[2-[[4-[[[2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]sulfonylmethylamino]ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide?
The canonical SMILES for 2-[1-[2-[[4-[[[2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]sulfonylmethylamino]ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide is CC(C)(C)[Si](C)(C)OC(CNCc1ccc(S(=O)(=O)CNCCN2CCC(C(C(N)=O)(c3ccccc3)c3ccccc3)C2)cc1)c1ccc(O)c2[nH]c(=O)ccc12.
What is the InChIKey of 2-[1-[2-[[4-[[[2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]sulfonylmethylamino]ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide?
The InChIKey is CAOSCRVSASCCSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H57N5O6SSi/c1-44(2,3)58(4,5)56-40(37-20-22-39(51)42-38(37)21-23-41(52)49-42)29-48-28-32-16-18-36(19-17-32)57(54,55)31-47-25-27-50-26-24-35(30-50)45(43(46)53,33-12-8-6-9-13-33)34-14-10-7-11-15-34/h6-23,35,40,47-48,51H,24-31H2,1-5H3,(H2,46,53)(H,49,52).
What are the key properties of 2-[1-[2-[[4-[[[2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]sulfonylmethylamino]ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide?
2-[1-[2-[[4-[[[2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]sulfonylmethylamino]ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide has a molecular weight of 824.13 g/mol, XLogP of 6.20, 17 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[[4-[[[2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]sulfonylmethylamino]ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide is sourced from PubChem (CID 66858456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).