tert-butyl (2S)-2-[5-[4-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-(3-methylsilylprop-1-ynyl)imidazol-4-yl]-3-pyridinyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-3-pyridinyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;ethane;hydrate

C82H114N14O10Si2 — CID 158860613

IUPACtert-butyl (2S)-2-[5-[4-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-(3-methylsilylprop-1-ynyl)imidazol-4-yl]-3-pyridinyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-3-pyridinyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;ethane;hydrate
SMILESCC.CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cn(COCC[Si](C)(C)C)c([C@@H]5CCCN5C(=O)OC(C)(C)C)n4)nc3)cc2)[nH]1.C[SiH2]CC#Cn1c(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)OC(C)(C)C)[nH]4)cc3)cn2)cnc1[C@@H]1CCCN1C(=O)OC(C)(C)C.O
InChIInChI=1S/C41H57N7O5Si.C39H49N7O4Si.C2H6.H2O/c1-40(2,3)52-38(49)47-20-10-12-34(47)36-43-25-32(44-36)29-16-14-28(15-17-29)30-18-19-31(42-24-30)33-26-46(27-51-22-23-54(7,8)9)37(45-33)35-13-11-21-48(35)39(50)53-41(4,5)6;1-38(2,3)49-36(47)45-19-8-11-31(45)34-41-24-30(43-34)27-15-13-26(14-16-27)28-17-18-29(40-23-28)33-25-42-35(44(33)21-10-22-51-7)32-12-9-20-46(32)37(48)50-39(4,5)6;1-2;/h14-19,24-26,34-35H,10-13,20-23,27H2,1-9H3,(H,43,44);13-18,23-25,31-32H,8-9,11-12,19-20,22,51H2,1-7H3,(H,41,43);1-2H3;1H2/t34-,35-;31-,32-;;/m00../s1
InChIKeyVVLGRKWLPFGHFX-ZEVJHBDWSA-N
MW1512.07 g/mol
LogP17.25
Rot. Bonds16

About tert-butyl (2S)-2-[5-[4-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-(3-methylsilylprop-1-ynyl)imidazol-4-yl]-3-pyridinyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-3-pyridinyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;ethane;hydrate

tert-butyl (2S)-2-[5-[4-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-(3-methylsilylprop-1-ynyl)imidazol-4-yl]-3-pyridinyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-3-pyridinyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;ethane;hydrate (PubChem CID 158860613) has the molecular formula C82H114N14O10Si2 and a molecular weight of 1512.07 g/mol. Its IUPAC name is tert-butyl (2S)-2-[5-[4-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-(3-methylsilylprop-1-ynyl)imidazol-4-yl]-3-pyridinyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-3-pyridinyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;ethane;hydrate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[5-[4-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-(3-methylsilylprop-1-ynyl)imidazol-4-yl]-3-pyridinyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-3-pyridinyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;ethane;hydrate
PubChem CID158860613
Molecular FormulaC82H114N14O10Si2
Molecular Weight1512.07 g/mol
Exact Mass1510.84
IUPAC Nametert-butyl (2S)-2-[5-[4-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-(3-methylsilylprop-1-ynyl)imidazol-4-yl]-3-pyridinyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-3-pyridinyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;ethane;hydrate
SMILESCC.CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cn(COCC[Si](C)(C)C)c([C@@H]5CCCN5C(=O)OC(C)(C)C)n4)nc3)cc2)[nH]1.C[SiH2]CC#Cn1c(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)OC(C)(C)C)[nH]4)cc3)cn2)cnc1[C@@H]1CCCN1C(=O)OC(C)(C)C.O
InChIInChI=1S/C41H57N7O5Si.C39H49N7O4Si.C2H6.H2O/c1-40(2,3)52-38(49)47-20-10-12-34(47)36-43-25-32(44-36)29-16-14-28(15-17-29)30-18-19-31(42-24-30)33-26-46(27-51-22-23-54(7,8)9)37(45-33)35-13-11-21-48(35)39(50)53-41(4,5)6;1-38(2,3)49-36(47)45-19-8-11-31(45)34-41-24-30(43-34)27-15-13-26(14-16-27)28-17-18-29(40-23-28)33-25-42-35(44(33)21-10-22-51-7)32-12-9-20-46(32)37(48)50-39(4,5)6;1-2;/h14-19,24-26,34-35H,10-13,20-23,27H2,1-9H3,(H,43,44);13-18,23-25,31-32H,8-9,11-12,19-20,22,51H2,1-7H3,(H,41,43);1-2H3;1H2/t34-,35-;31-,32-;;/m00../s1
InChIKeyVVLGRKWLPFGHFX-ZEVJHBDWSA-N
XLogP17.25
TPSA277.67 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds16
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001512.07
LogP ≤ 517.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze tert-butyl (2S)-2-[5-[4-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-(3-methylsilylprop-1-ynyl)imidazol-4-yl]-3-pyridinyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-3-pyridinyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;ethane;hydrate with MolForge

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Related Compounds

methyl N-[(2S)-1-[(2S)-2-[5-[6-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 70689853
Bis(2-methyl-2-propanyl) (2S,2'S)-2,2'-[4,4'-biphenyldiylbis(1H-imidazole-4,2-diyl)]di(1-pyrrolidinecarboxylate)
CID 24898407
Di-tert-butyl (2s,2's)-2,2'-(4,4'-biphenyldiylbis(1h-imidazole-5,2-diyl))di(1-pyrrolidinecarboxylate)
CID 25230004
tert-butyl (2S,5S)-2-methyl-5-[5-[4-[1-[2-[(2S,5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrrolo[1,2-a]pyrazin-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 68065843
tert-butyl (2S)-2-[5-[2-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 24810436
tert-butyl (2S)-2-[5-[2-fluoro-4-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 24950146
tert-butyl (1R,3S,5R)-3-[5-[4-[4-[5-fluoro-2-[(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 56961321
tert-butyl (2S,4S)-2-[5-[3-fluoro-4-[4-[2-[(2S)-1-(2-trimethylsilylethoxycarbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylsulfanylpyrrolidine-1-carboxylate
CID 56962094
tert-butyl (3S,5R)-3-[5-[4-[4-[5-fluoro-2-[(1R,3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 58519395
methyl N-[(2S)-1-[(2S)-2-[5-[4-[1-[6-(4,4-difluoropiperidin-1-yl)pyridin-3-yl]-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 59616769
(2S)-2-[5-[2-[3-fluoro-4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid
CID 66769588
tert-butyl (1R,3S,5S)-3-[5-[4-[4-[5-fluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 67008645

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[5-[4-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-(3-methylsilylprop-1-ynyl)imidazol-4-yl]-3-pyridinyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-3-pyridinyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;ethane;hydrate?
The IUPAC name of tert-butyl (2S)-2-[5-[4-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-(3-methylsilylprop-1-ynyl)imidazol-4-yl]-3-pyridinyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-3-pyridinyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;ethane;hydrate (CID 158860613) is tert-butyl (2S)-2-[5-[4-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-(3-methylsilylprop-1-ynyl)imidazol-4-yl]-3-pyridinyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-3-pyridinyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;ethane;hydrate.
What is the SMILES notation for tert-butyl (2S)-2-[5-[4-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-(3-methylsilylprop-1-ynyl)imidazol-4-yl]-3-pyridinyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-3-pyridinyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;ethane;hydrate?
The canonical SMILES for tert-butyl (2S)-2-[5-[4-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-(3-methylsilylprop-1-ynyl)imidazol-4-yl]-3-pyridinyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-3-pyridinyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;ethane;hydrate is CC.CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cn(COCC[Si](C)(C)C)c([C@@H]5CCCN5C(=O)OC(C)(C)C)n4)nc3)cc2)[nH]1.C[SiH2]CC#Cn1c(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)OC(C)(C)C)[nH]4)cc3)cn2)cnc1[C@@H]1CCCN1C(=O)OC(C)(C)C.O.
What is the InChIKey of tert-butyl (2S)-2-[5-[4-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-(3-methylsilylprop-1-ynyl)imidazol-4-yl]-3-pyridinyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-3-pyridinyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;ethane;hydrate?
The InChIKey is VVLGRKWLPFGHFX-ZEVJHBDWSA-N. The full InChI is InChI=1S/C41H57N7O5Si.C39H49N7O4Si.C2H6.H2O/c1-40(2,3)52-38(49)47-20-10-12-34(47)36-43-25-32(44-36)29-16-14-28(15-17-29)30-18-19-31(42-24-30)33-26-46(27-51-22-23-54(7,8)9)37(45-33)35-13-11-21-48(35)39(50)53-41(4,5)6;1-38(2,3)49-36(47)45-19-8-11-31(45)34-41-24-30(43-34)27-15-13-26(14-16-27)28-17-18-29(40-23-28)33-25-42-35(44(33)21-10-22-51-7)32-12-9-20-46(32)37(48)50-39(4,5)6;1-2;/h14-19,24-26,34-35H,10-13,20-23,27H2,1-9H3,(H,43,44);13-18,23-25,31-32H,8-9,11-12,19-20,22,51H2,1-7H3,(H,41,43);1-2H3;1H2/t34-,35-;31-,32-;;/m00../s1.
What are the key properties of tert-butyl (2S)-2-[5-[4-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-(3-methylsilylprop-1-ynyl)imidazol-4-yl]-3-pyridinyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-3-pyridinyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;ethane;hydrate?
tert-butyl (2S)-2-[5-[4-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-(3-methylsilylprop-1-ynyl)imidazol-4-yl]-3-pyridinyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-3-pyridinyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;ethane;hydrate has a molecular weight of 1512.07 g/mol, XLogP of 17.25, 16 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[5-[4-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-(3-methylsilylprop-1-ynyl)imidazol-4-yl]-3-pyridinyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-3-pyridinyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;ethane;hydrate is sourced from PubChem (CID 158860613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).