tert-butyl (2S)-2-[5-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyrazin-5-yl]naphthalen-2-yl]-1-(2-trimethylsilylethoxymethyl)-3H-imidazo[4,5-b]pyrazin-1-ium-2-yl]pyrrolidine-1-carboxylate

C50H71N10O6Si2+ — CID 58501742

IUPACtert-butyl (2S)-2-[5-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyrazin-5-yl]naphthalen-2-yl]-1-(2-trimethylsilylethoxymethyl)-3H-imidazo[4,5-b]pyrazin-1-ium-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1nc2nc(-c3ccc4cc(-c5cnc6c(n5)[nH]c([C@@H]5CCCN5C(=O)OC(C)(C)C)[n+]6COCC[Si](C)(C)C)ccc4c3)cnc2n1COCC[Si](C)(C)C
InChIInChI=1S/C50H70N10O6Si2/c1-49(2,3)65-47(61)57-21-13-15-39(57)43-55-41-45(59(43)31-63-23-25-67(7,8)9)51-29-37(53-41)35-19-17-34-28-36(20-18-33(34)27-35)38-30-52-46-42(54-38)56-44(60(46)32-64-24-26-68(10,11)12)40-16-14-22-58(40)48(62)66-50(4,5)6/h17-20,27-30,39-40H,13-16,21-26,31-32H2,1-12H3/p+1/t39-,40-/m0/s1
InChIKeyACLLAJHKHWXPSG-ZAQUEYBZSA-O
MW964.35 g/mol
LogP10.64
Rot. Bonds14

About tert-butyl (2S)-2-[5-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyrazin-5-yl]naphthalen-2-yl]-1-(2-trimethylsilylethoxymethyl)-3H-imidazo[4,5-b]pyrazin-1-ium-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[5-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyrazin-5-yl]naphthalen-2-yl]-1-(2-trimethylsilylethoxymethyl)-3H-imidazo[4,5-b]pyrazin-1-ium-2-yl]pyrrolidine-1-carboxylate (PubChem CID 58501742) has the molecular formula C50H71N10O6Si2+ and a molecular weight of 964.35 g/mol. Its IUPAC name is tert-butyl (2S)-2-[5-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyrazin-5-yl]naphthalen-2-yl]-1-(2-trimethylsilylethoxymethyl)-3H-imidazo[4,5-b]pyrazin-1-ium-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[5-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyrazin-5-yl]naphthalen-2-yl]-1-(2-trimethylsilylethoxymethyl)-3H-imidazo[4,5-b]pyrazin-1-ium-2-yl]pyrrolidine-1-carboxylate
PubChem CID58501742
Molecular FormulaC50H71N10O6Si2+
Molecular Weight964.35 g/mol
Exact Mass963.51
IUPAC Nametert-butyl (2S)-2-[5-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyrazin-5-yl]naphthalen-2-yl]-1-(2-trimethylsilylethoxymethyl)-3H-imidazo[4,5-b]pyrazin-1-ium-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1nc2nc(-c3ccc4cc(-c5cnc6c(n5)[nH]c([C@@H]5CCCN5C(=O)OC(C)(C)C)[n+]6COCC[Si](C)(C)C)ccc4c3)cnc2n1COCC[Si](C)(C)C
InChIInChI=1S/C50H70N10O6Si2/c1-49(2,3)65-47(61)57-21-13-15-39(57)43-55-41-45(59(43)31-63-23-25-67(7,8)9)51-29-37(53-41)35-19-17-34-28-36(20-18-33(34)27-35)38-30-52-46-42(54-38)56-44(60(46)32-64-24-26-68(10,11)12)40-16-14-22-58(40)48(62)66-50(4,5)6/h17-20,27-30,39-40H,13-16,21-26,31-32H2,1-12H3/p+1/t39-,40-/m0/s1
InChIKeyACLLAJHKHWXPSG-ZAQUEYBZSA-O
XLogP10.64
TPSA166.59 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500964.35
LogP ≤ 510.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze tert-butyl (2S)-2-[5-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyrazin-5-yl]naphthalen-2-yl]-1-(2-trimethylsilylethoxymethyl)-3H-imidazo[4,5-b]pyrazin-1-ium-2-yl]pyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl N-[(2S)-1-[(5R)-5-[7-[4-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 53390093
methyl N-[(2S)-1-[(2S)-2-[7-[5-[2-[(5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-1H-imidazol-5-yl]-2-pyridinyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 127028072
methyl N-[(1S)-1-[[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]pyrrolidine-1-carbonyl]amino]-2-methylpropyl]carbamate
CID 155519411
methyl N-[(1S)-1-[[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]pyrrolidine-1-carbonyl]amino]-2-methylpropyl]carbamate
CID 155523620
methyl N-[(1S)-1-[[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-3H-imidazo[4,5-c]pyridin-2-yl]pyrrolidine-1-carbonyl]amino]-2-methylpropyl]carbamate
CID 155537940
Bis(2-methyl-2-propanyl) (2S,2'S)-2,2'-[4,4'-biphenyldiylbis(1H-imidazole-4,2-diyl)]di(1-pyrrolidinecarboxylate)
CID 24898407
methyl N-[(2S)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 134134259
methyl N-[(1S)-1-[[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]pyrrolidine-1-carbonyl]amino]-2-methylpropyl]carbamate;hydrochloride
CID 155523619
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-[7-[3-fluoro-4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 44189087
tert-butyl (2S)-4,4-difluoro-2-[7-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 44189266

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[5-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyrazin-5-yl]naphthalen-2-yl]-1-(2-trimethylsilylethoxymethyl)-3H-imidazo[4,5-b]pyrazin-1-ium-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[5-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyrazin-5-yl]naphthalen-2-yl]-1-(2-trimethylsilylethoxymethyl)-3H-imidazo[4,5-b]pyrazin-1-ium-2-yl]pyrrolidine-1-carboxylate (CID 58501742) is tert-butyl (2S)-2-[5-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyrazin-5-yl]naphthalen-2-yl]-1-(2-trimethylsilylethoxymethyl)-3H-imidazo[4,5-b]pyrazin-1-ium-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[5-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyrazin-5-yl]naphthalen-2-yl]-1-(2-trimethylsilylethoxymethyl)-3H-imidazo[4,5-b]pyrazin-1-ium-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[5-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyrazin-5-yl]naphthalen-2-yl]-1-(2-trimethylsilylethoxymethyl)-3H-imidazo[4,5-b]pyrazin-1-ium-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1c1nc2nc(-c3ccc4cc(-c5cnc6c(n5)[nH]c([C@@H]5CCCN5C(=O)OC(C)(C)C)[n+]6COCC[Si](C)(C)C)ccc4c3)cnc2n1COCC[Si](C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[5-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyrazin-5-yl]naphthalen-2-yl]-1-(2-trimethylsilylethoxymethyl)-3H-imidazo[4,5-b]pyrazin-1-ium-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is ACLLAJHKHWXPSG-ZAQUEYBZSA-O. The full InChI is InChI=1S/C50H70N10O6Si2/c1-49(2,3)65-47(61)57-21-13-15-39(57)43-55-41-45(59(43)31-63-23-25-67(7,8)9)51-29-37(53-41)35-19-17-34-28-36(20-18-33(34)27-35)38-30-52-46-42(54-38)56-44(60(46)32-64-24-26-68(10,11)12)40-16-14-22-58(40)48(62)66-50(4,5)6/h17-20,27-30,39-40H,13-16,21-26,31-32H2,1-12H3/p+1/t39-,40-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[5-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyrazin-5-yl]naphthalen-2-yl]-1-(2-trimethylsilylethoxymethyl)-3H-imidazo[4,5-b]pyrazin-1-ium-2-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[5-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyrazin-5-yl]naphthalen-2-yl]-1-(2-trimethylsilylethoxymethyl)-3H-imidazo[4,5-b]pyrazin-1-ium-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 964.35 g/mol, XLogP of 10.64, 14 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[5-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyrazin-5-yl]naphthalen-2-yl]-1-(2-trimethylsilylethoxymethyl)-3H-imidazo[4,5-b]pyrazin-1-ium-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58501742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).