tert-butyl 2-[[tert-butyl(dimethyl)silyl]oxy-[(7Z)-2-(2-cyclohepta-1,5-dien-1-ylpropan-2-ylimino)-3,6-dihydro-1H-azocin-5-yl]methyl]-5-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-1-carboxylate

C42H63N3O5Si — CID 137122392

IUPACtert-butyl 2-[[tert-butyl(dimethyl)silyl]oxy-[(7Z)-2-(2-cyclohepta-1,5-dien-1-ylpropan-2-ylimino)-3,6-dihydro-1H-azocin-5-yl]methyl]-5-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-1-carboxylate
SMILESCOC(=O)c1ccc(CC2CCC(C(O[Si](C)(C)C(C)(C)C)C3=CC/C(=N\C(C)(C)C4=CCCC=CC4)N/C=C\C3)N2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C42H63N3O5Si/c1-40(2,3)49-39(47)45-34(29-30-20-22-32(23-21-30)38(46)48-9)25-26-35(45)37(50-51(10,11)41(4,5)6)31-17-16-28-43-36(27-24-31)44-42(7,8)33-18-14-12-13-15-19-33/h12,14,16,19-24,28,34-35,37H,13,15,17-18,25-27,29H2,1-11H3,(H,43,44)/b28-16-,31-24?
InChIKeyDYIIXZSSXUOADL-IMFCJNNHSA-N
MW718.07 g/mol
LogP9.84
Rot. Bonds9

About tert-butyl 2-[[tert-butyl(dimethyl)silyl]oxy-[(7Z)-2-(2-cyclohepta-1,5-dien-1-ylpropan-2-ylimino)-3,6-dihydro-1H-azocin-5-yl]methyl]-5-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-1-carboxylate

tert-butyl 2-[[tert-butyl(dimethyl)silyl]oxy-[(7Z)-2-(2-cyclohepta-1,5-dien-1-ylpropan-2-ylimino)-3,6-dihydro-1H-azocin-5-yl]methyl]-5-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-1-carboxylate (PubChem CID 137122392) has the molecular formula C42H63N3O5Si and a molecular weight of 718.07 g/mol. Its IUPAC name is tert-butyl 2-[[tert-butyl(dimethyl)silyl]oxy-[(7Z)-2-(2-cyclohepta-1,5-dien-1-ylpropan-2-ylimino)-3,6-dihydro-1H-azocin-5-yl]methyl]-5-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[tert-butyl(dimethyl)silyl]oxy-[(7Z)-2-(2-cyclohepta-1,5-dien-1-ylpropan-2-ylimino)-3,6-dihydro-1H-azocin-5-yl]methyl]-5-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-1-carboxylate
PubChem CID137122392
Molecular FormulaC42H63N3O5Si
Molecular Weight718.07 g/mol
Exact Mass717.45
IUPAC Nametert-butyl 2-[[tert-butyl(dimethyl)silyl]oxy-[(7Z)-2-(2-cyclohepta-1,5-dien-1-ylpropan-2-ylimino)-3,6-dihydro-1H-azocin-5-yl]methyl]-5-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-1-carboxylate
SMILESCOC(=O)c1ccc(CC2CCC(C(O[Si](C)(C)C(C)(C)C)C3=CC/C(=N\C(C)(C)C4=CCCC=CC4)N/C=C\C3)N2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C42H63N3O5Si/c1-40(2,3)49-39(47)45-34(29-30-20-22-32(23-21-30)38(46)48-9)25-26-35(45)37(50-51(10,11)41(4,5)6)31-17-16-28-43-36(27-24-31)44-42(7,8)33-18-14-12-13-15-19-33/h12,14,16,19-24,28,34-35,37H,13,15,17-18,25-27,29H2,1-11H3,(H,43,44)/b28-16-,31-24?
InChIKeyDYIIXZSSXUOADL-IMFCJNNHSA-N
XLogP9.84
TPSA89.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.07
LogP ≤ 59.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-1-carboxylic acid
CID 67972110
(2R,5R)-2-[[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-5-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-1-carboxylic acid
CID 88536923
4-[[(2S,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-(4-chlorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoic acid
CID 140734299
lithium;tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-5-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-1-carboxylate;tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-pyridin-3-ylmethyl]-5-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-1-carboxylate;4-[[(2S,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-pyridin-3-ylmethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoic acid;methane;4-[[(2S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[(1R)-1-pyridin-3-ylethyl]pyrrolidin-2-yl]methyl]benzoic acid;molecular hydrogen;hydroxide
CID 158897272
tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-5-[[4-[(2-fluoro-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate
CID 140734320
tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[4-[methyl(2-pyridin-2-ylethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate
CID 86670468
tert-butyl (2R,5S)-2-[[4-[(6-amino-2-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]pyrrolidine-1-carboxylate
CID 86670472
tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[4-[[(6S)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-6-carbonyl]amino]phenyl]methyl]pyrrolidine-1-carboxylate
CID 66924459
tert-butyl (2S,5S)-2-[(4-methoxycarbonylphenoxy)methyl]-5-methylpyrrolidine-1-carboxylate
CID 58778563
CID 161342763
CID 161342763
tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[1-methyl-2-[(4S)-2-methyl-5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-4-yl]benzimidazol-5-yl]methyl]pyrrolidine-1-carboxylate
CID 90206141
(2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-5-[(4-nitrophenyl)methyl]pyrrolidine-1-carboxylic acid
CID 89049328

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[tert-butyl(dimethyl)silyl]oxy-[(7Z)-2-(2-cyclohepta-1,5-dien-1-ylpropan-2-ylimino)-3,6-dihydro-1H-azocin-5-yl]methyl]-5-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[tert-butyl(dimethyl)silyl]oxy-[(7Z)-2-(2-cyclohepta-1,5-dien-1-ylpropan-2-ylimino)-3,6-dihydro-1H-azocin-5-yl]methyl]-5-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-1-carboxylate (CID 137122392) is tert-butyl 2-[[tert-butyl(dimethyl)silyl]oxy-[(7Z)-2-(2-cyclohepta-1,5-dien-1-ylpropan-2-ylimino)-3,6-dihydro-1H-azocin-5-yl]methyl]-5-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[tert-butyl(dimethyl)silyl]oxy-[(7Z)-2-(2-cyclohepta-1,5-dien-1-ylpropan-2-ylimino)-3,6-dihydro-1H-azocin-5-yl]methyl]-5-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[tert-butyl(dimethyl)silyl]oxy-[(7Z)-2-(2-cyclohepta-1,5-dien-1-ylpropan-2-ylimino)-3,6-dihydro-1H-azocin-5-yl]methyl]-5-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-1-carboxylate is COC(=O)c1ccc(CC2CCC(C(O[Si](C)(C)C(C)(C)C)C3=CC/C(=N\C(C)(C)C4=CCCC=CC4)N/C=C\C3)N2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 2-[[tert-butyl(dimethyl)silyl]oxy-[(7Z)-2-(2-cyclohepta-1,5-dien-1-ylpropan-2-ylimino)-3,6-dihydro-1H-azocin-5-yl]methyl]-5-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-1-carboxylate?
The InChIKey is DYIIXZSSXUOADL-IMFCJNNHSA-N. The full InChI is InChI=1S/C42H63N3O5Si/c1-40(2,3)49-39(47)45-34(29-30-20-22-32(23-21-30)38(46)48-9)25-26-35(45)37(50-51(10,11)41(4,5)6)31-17-16-28-43-36(27-24-31)44-42(7,8)33-18-14-12-13-15-19-33/h12,14,16,19-24,28,34-35,37H,13,15,17-18,25-27,29H2,1-11H3,(H,43,44)/b28-16-,31-24?.
What are the key properties of tert-butyl 2-[[tert-butyl(dimethyl)silyl]oxy-[(7Z)-2-(2-cyclohepta-1,5-dien-1-ylpropan-2-ylimino)-3,6-dihydro-1H-azocin-5-yl]methyl]-5-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[[tert-butyl(dimethyl)silyl]oxy-[(7Z)-2-(2-cyclohepta-1,5-dien-1-ylpropan-2-ylimino)-3,6-dihydro-1H-azocin-5-yl]methyl]-5-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-1-carboxylate has a molecular weight of 718.07 g/mol, XLogP of 9.84, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[tert-butyl(dimethyl)silyl]oxy-[(7Z)-2-(2-cyclohepta-1,5-dien-1-ylpropan-2-ylimino)-3,6-dihydro-1H-azocin-5-yl]methyl]-5-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 137122392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).