tert-butyl 2-[(3S,5S)-3-amino-5-[2-[4-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylbutoxy]sulfonylethoxymethyl]-2-oxopyrrolidin-1-yl]acetate;tert-butyl 2-[(3S,5S)-5-[2-[4-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylbutoxy]sulfonylethoxymethyl]-3-(dibenzylamino)-2-oxopyrrolidin-1-yl]acetate

C84H120N4O16S2Si2 — CID 165070177

IUPACtert-butyl 2-[(3S,5S)-3-amino-5-[2-[4-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylbutoxy]sulfonylethoxymethyl]-2-oxopyrrolidin-1-yl]acetate;tert-butyl 2-[(3S,5S)-5-[2-[4-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylbutoxy]sulfonylethoxymethyl]-3-(dibenzylamino)-2-oxopyrrolidin-1-yl]acetate
SMILESCC(C)(CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)COS(=O)(=O)CCOC[C@@H]1C[C@H](N(Cc2ccccc2)Cc2ccccc2)C(=O)N1CC(=O)OC(C)(C)C.CC(C)(CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)COS(=O)(=O)CCOC[C@@H]1C[C@H](N)C(=O)N1CC(=O)OC(C)(C)C
InChIInChI=1S/C49H66N2O8SSi.C35H54N2O8SSi/c1-47(2,3)59-45(52)36-51-41(33-44(46(51)53)50(34-39-21-13-9-14-22-39)35-40-23-15-10-16-24-40)37-56-31-32-60(54,55)57-38-49(7,8)29-30-58-61(48(4,5)6,42-25-17-11-18-26-42)43-27-19-12-20-28-43;1-33(2,3)45-31(38)24-37-27(23-30(36)32(37)39)25-42-21-22-46(40,41)43-26-35(7,8)19-20-44-47(34(4,5)6,28-15-11-9-12-16-28)29-17-13-10-14-18-29/h9-28,41,44H,29-38H2,1-8H3;9-18,27,30H,19-26,36H2,1-8H3/t41-,44-;27-,30-/m00/s1
InChIKeySPYJHNSHCPHKKQ-YLRHEKPCSA-N
MW1562.20 g/mol
LogP10.97
Rot. Bonds37

About tert-butyl 2-[(3S,5S)-3-amino-5-[2-[4-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylbutoxy]sulfonylethoxymethyl]-2-oxopyrrolidin-1-yl]acetate;tert-butyl 2-[(3S,5S)-5-[2-[4-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylbutoxy]sulfonylethoxymethyl]-3-(dibenzylamino)-2-oxopyrrolidin-1-yl]acetate

tert-butyl 2-[(3S,5S)-3-amino-5-[2-[4-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylbutoxy]sulfonylethoxymethyl]-2-oxopyrrolidin-1-yl]acetate;tert-butyl 2-[(3S,5S)-5-[2-[4-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylbutoxy]sulfonylethoxymethyl]-3-(dibenzylamino)-2-oxopyrrolidin-1-yl]acetate (PubChem CID 165070177) has the molecular formula C84H120N4O16S2Si2 and a molecular weight of 1562.20 g/mol. Its IUPAC name is tert-butyl 2-[(3S,5S)-3-amino-5-[2-[4-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylbutoxy]sulfonylethoxymethyl]-2-oxopyrrolidin-1-yl]acetate;tert-butyl 2-[(3S,5S)-5-[2-[4-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylbutoxy]sulfonylethoxymethyl]-3-(dibenzylamino)-2-oxopyrrolidin-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(3S,5S)-3-amino-5-[2-[4-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylbutoxy]sulfonylethoxymethyl]-2-oxopyrrolidin-1-yl]acetate;tert-butyl 2-[(3S,5S)-5-[2-[4-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylbutoxy]sulfonylethoxymethyl]-3-(dibenzylamino)-2-oxopyrrolidin-1-yl]acetate
PubChem CID165070177
Molecular FormulaC84H120N4O16S2Si2
Molecular Weight1562.20 g/mol
Exact Mass1560.77
IUPAC Nametert-butyl 2-[(3S,5S)-3-amino-5-[2-[4-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylbutoxy]sulfonylethoxymethyl]-2-oxopyrrolidin-1-yl]acetate;tert-butyl 2-[(3S,5S)-5-[2-[4-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylbutoxy]sulfonylethoxymethyl]-3-(dibenzylamino)-2-oxopyrrolidin-1-yl]acetate
SMILESCC(C)(CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)COS(=O)(=O)CCOC[C@@H]1C[C@H](N(Cc2ccccc2)Cc2ccccc2)C(=O)N1CC(=O)OC(C)(C)C.CC(C)(CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)COS(=O)(=O)CCOC[C@@H]1C[C@H](N)C(=O)N1CC(=O)OC(C)(C)C
InChIInChI=1S/C49H66N2O8SSi.C35H54N2O8SSi/c1-47(2,3)59-45(52)36-51-41(33-44(46(51)53)50(34-39-21-13-9-14-22-39)35-40-23-15-10-16-24-40)37-56-31-32-60(54,55)57-38-49(7,8)29-30-58-61(48(4,5)6,42-25-17-11-18-26-42)43-27-19-12-20-28-43;1-33(2,3)45-31(38)24-37-27(23-30(36)32(37)39)25-42-21-22-46(40,41)43-26-35(7,8)19-20-44-47(34(4,5)6,28-15-11-9-12-16-28)29-17-13-10-14-18-29/h9-28,41,44H,29-38H2,1-8H3;9-18,27,30H,19-26,36H2,1-8H3/t41-,44-;27-,30-/m00/s1
InChIKeySPYJHNSHCPHKKQ-YLRHEKPCSA-N
XLogP10.97
TPSA246.14 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds37
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001562.20
LogP ≤ 510.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze tert-butyl 2-[(3S,5S)-3-amino-5-[2-[4-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylbutoxy]sulfonylethoxymethyl]-2-oxopyrrolidin-1-yl]acetate;tert-butyl 2-[(3S,5S)-5-[2-[4-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylbutoxy]sulfonylethoxymethyl]-3-(dibenzylamino)-2-oxopyrrolidin-1-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

propan-2-yl 2-[(3S,5S)-5-[2-[4-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylbutoxy]sulfonylethoxymethyl]-3-(dibenzylamino)-2-oxopyrrolidin-1-yl]acetate
CID 176584163
tert-butyl 4-[2-[4-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylbutoxy]sulfonylethyl]piperazine-1-carboxylate
CID 15946512
[tert-butyl-[2-[2-[4-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylbutoxy]sulfonylethoxy]ethyl]amino] propanoate
CID 175063070
[4-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylbutyl] 2-morpholin-4-ylethanesulfonate
CID 15946583
tert-butyl (2S,4R)-4-amino-2-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidine-1-carboxylate
CID 69332987
tert-butyl-[[(5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopyrrolidin-3-yl]methyl]tin
CID 141457227
tert-butyl (3S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-oxo-3-(trimethylstannylmethyl)pyrrolidine-1-carboxylate
CID 11061202
tert-butyl 2-[(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]acetate
CID 166139014
tert-butyl (2R,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(dimethylamino)pyrrolidine-1-carboxylate
CID 139939732
tert-butyl 4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methylidene-2-oxopyrrolidine-1-carboxylate
CID 164561704
tert-butyl (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 178077601
tert-butyl (2R,3R,4R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(hydroxymethyl)-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate
CID 11296899

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3S,5S)-3-amino-5-[2-[4-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylbutoxy]sulfonylethoxymethyl]-2-oxopyrrolidin-1-yl]acetate;tert-butyl 2-[(3S,5S)-5-[2-[4-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylbutoxy]sulfonylethoxymethyl]-3-(dibenzylamino)-2-oxopyrrolidin-1-yl]acetate?
The IUPAC name of tert-butyl 2-[(3S,5S)-3-amino-5-[2-[4-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylbutoxy]sulfonylethoxymethyl]-2-oxopyrrolidin-1-yl]acetate;tert-butyl 2-[(3S,5S)-5-[2-[4-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylbutoxy]sulfonylethoxymethyl]-3-(dibenzylamino)-2-oxopyrrolidin-1-yl]acetate (CID 165070177) is tert-butyl 2-[(3S,5S)-3-amino-5-[2-[4-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylbutoxy]sulfonylethoxymethyl]-2-oxopyrrolidin-1-yl]acetate;tert-butyl 2-[(3S,5S)-5-[2-[4-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylbutoxy]sulfonylethoxymethyl]-3-(dibenzylamino)-2-oxopyrrolidin-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(3S,5S)-3-amino-5-[2-[4-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylbutoxy]sulfonylethoxymethyl]-2-oxopyrrolidin-1-yl]acetate;tert-butyl 2-[(3S,5S)-5-[2-[4-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylbutoxy]sulfonylethoxymethyl]-3-(dibenzylamino)-2-oxopyrrolidin-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[(3S,5S)-3-amino-5-[2-[4-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylbutoxy]sulfonylethoxymethyl]-2-oxopyrrolidin-1-yl]acetate;tert-butyl 2-[(3S,5S)-5-[2-[4-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylbutoxy]sulfonylethoxymethyl]-3-(dibenzylamino)-2-oxopyrrolidin-1-yl]acetate is CC(C)(CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)COS(=O)(=O)CCOC[C@@H]1C[C@H](N(Cc2ccccc2)Cc2ccccc2)C(=O)N1CC(=O)OC(C)(C)C.CC(C)(CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)COS(=O)(=O)CCOC[C@@H]1C[C@H](N)C(=O)N1CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[(3S,5S)-3-amino-5-[2-[4-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylbutoxy]sulfonylethoxymethyl]-2-oxopyrrolidin-1-yl]acetate;tert-butyl 2-[(3S,5S)-5-[2-[4-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylbutoxy]sulfonylethoxymethyl]-3-(dibenzylamino)-2-oxopyrrolidin-1-yl]acetate?
The InChIKey is SPYJHNSHCPHKKQ-YLRHEKPCSA-N. The full InChI is InChI=1S/C49H66N2O8SSi.C35H54N2O8SSi/c1-47(2,3)59-45(52)36-51-41(33-44(46(51)53)50(34-39-21-13-9-14-22-39)35-40-23-15-10-16-24-40)37-56-31-32-60(54,55)57-38-49(7,8)29-30-58-61(48(4,5)6,42-25-17-11-18-26-42)43-27-19-12-20-28-43;1-33(2,3)45-31(38)24-37-27(23-30(36)32(37)39)25-42-21-22-46(40,41)43-26-35(7,8)19-20-44-47(34(4,5)6,28-15-11-9-12-16-28)29-17-13-10-14-18-29/h9-28,41,44H,29-38H2,1-8H3;9-18,27,30H,19-26,36H2,1-8H3/t41-,44-;27-,30-/m00/s1.
What are the key properties of tert-butyl 2-[(3S,5S)-3-amino-5-[2-[4-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylbutoxy]sulfonylethoxymethyl]-2-oxopyrrolidin-1-yl]acetate;tert-butyl 2-[(3S,5S)-5-[2-[4-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylbutoxy]sulfonylethoxymethyl]-3-(dibenzylamino)-2-oxopyrrolidin-1-yl]acetate?
tert-butyl 2-[(3S,5S)-3-amino-5-[2-[4-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylbutoxy]sulfonylethoxymethyl]-2-oxopyrrolidin-1-yl]acetate;tert-butyl 2-[(3S,5S)-5-[2-[4-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylbutoxy]sulfonylethoxymethyl]-3-(dibenzylamino)-2-oxopyrrolidin-1-yl]acetate has a molecular weight of 1562.20 g/mol, XLogP of 10.97, 37 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3S,5S)-3-amino-5-[2-[4-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylbutoxy]sulfonylethoxymethyl]-2-oxopyrrolidin-1-yl]acetate;tert-butyl 2-[(3S,5S)-5-[2-[4-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylbutoxy]sulfonylethoxymethyl]-3-(dibenzylamino)-2-oxopyrrolidin-1-yl]acetate is sourced from PubChem (CID 165070177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).