(1S,5S,8aS,8bR)-1-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-5-[[(3S)-pyrrolidin-3-yl]methylsulfanyl]-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid

C24H40N2O4SSi — CID 10814602

IUPAC(1S,5S,8aS,8bR)-1-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-5-[[(3S)-pyrrolidin-3-yl]methylsulfanyl]-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid
SMILESC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N2C(C(=O)O)=C3[C@@H](SC[C@H]4CCNC4)CCC[C@@H]3[C@H]12
InChIInChI=1S/C24H40N2O4SSi/c1-14(30-32(5,6)24(2,3)4)18-20-16-8-7-9-17(31-13-15-10-11-25-12-15)19(16)21(23(28)29)26(20)22(18)27/h14-18,20,25H,7-13H2,1-6H3,(H,28,29)/t14-,15+,16+,17+,18-,20-/m1/s1
InChIKeyLXSMCHOAZJQQAY-DGYXETDDSA-N
MW480.75 g/mol
LogP4.09
Rot. Bonds7

About (1S,5S,8aS,8bR)-1-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-5-[[(3S)-pyrrolidin-3-yl]methylsulfanyl]-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid

(1S,5S,8aS,8bR)-1-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-5-[[(3S)-pyrrolidin-3-yl]methylsulfanyl]-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid (PubChem CID 10814602) has the molecular formula C24H40N2O4SSi and a molecular weight of 480.75 g/mol. Its IUPAC name is (1S,5S,8aS,8bR)-1-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-5-[[(3S)-pyrrolidin-3-yl]methylsulfanyl]-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid.

Molecular Properties

Compound Name(1S,5S,8aS,8bR)-1-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-5-[[(3S)-pyrrolidin-3-yl]methylsulfanyl]-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid
PubChem CID10814602
Molecular FormulaC24H40N2O4SSi
Molecular Weight480.75 g/mol
Exact Mass480.25
IUPAC Name(1S,5S,8aS,8bR)-1-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-5-[[(3S)-pyrrolidin-3-yl]methylsulfanyl]-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid
SMILESC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N2C(C(=O)O)=C3[C@@H](SC[C@H]4CCNC4)CCC[C@@H]3[C@H]12
InChIInChI=1S/C24H40N2O4SSi/c1-14(30-32(5,6)24(2,3)4)18-20-16-8-7-9-17(31-13-15-10-11-25-12-15)19(16)21(23(28)29)26(20)22(18)27/h14-18,20,25H,7-13H2,1-6H3,(H,28,29)/t14-,15+,16+,17+,18-,20-/m1/s1
InChIKeyLXSMCHOAZJQQAY-DGYXETDDSA-N
XLogP4.09
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.75
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,5S,8aS,8bR)-1-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-5-[[(3S)-pyrrolidin-3-yl]methylsulfanyl]-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid with MolForge

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Related Compounds

prop-2-enyl (1S,5S,8aR,8bR)-1-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-5-[[(3S)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]methylsulfanyl]-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate
CID 139791855
prop-2-enyl (1S,5R,8aS,8bR)-1-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-5-[[(3S)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanylmethyl]-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate
CID 10722366
prop-2-enyl (1S,5R,8aS,8bR)-1-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-5-propan-2-yloxy-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate
CID 67690028
6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3,4-dimethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 67908531
(1R,2R,3S)-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]-5-azatricyclo[5.5.0.02,5]dodec-6-ene-6-carboxylic acid
CID 67797404
prop-2-enyl (1S,2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-9-[prop-2-enoxycarbonyl(pyrrolidin-3-yl)carbamothioyl]-5,9-diazatricyclo[5.4.0.02,5]undec-6-ene-6-carboxylate
CID 101028683
(5R,6R)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-methylsulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 67684120
(4R,5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-diphenylphosphoryloxy-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 131719087
(4R,5S,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(2-cyanoethylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 67943169
(5R,6R)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-ethylsulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 67683914
prop-2-enyl (4R,5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methyl-7-oxo-3-trimethylsilyloxy-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 10456599
(1S,5S,8aS,8bR)-5-(2-hydroxyethoxy)-1-[(1R)-1-hydroxyethyl]-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid
CID 10473013

Frequently Asked Questions

What is the IUPAC name of (1S,5S,8aS,8bR)-1-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-5-[[(3S)-pyrrolidin-3-yl]methylsulfanyl]-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid?
The IUPAC name of (1S,5S,8aS,8bR)-1-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-5-[[(3S)-pyrrolidin-3-yl]methylsulfanyl]-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid (CID 10814602) is (1S,5S,8aS,8bR)-1-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-5-[[(3S)-pyrrolidin-3-yl]methylsulfanyl]-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid.
What is the SMILES notation for (1S,5S,8aS,8bR)-1-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-5-[[(3S)-pyrrolidin-3-yl]methylsulfanyl]-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid?
The canonical SMILES for (1S,5S,8aS,8bR)-1-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-5-[[(3S)-pyrrolidin-3-yl]methylsulfanyl]-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid is C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N2C(C(=O)O)=C3[C@@H](SC[C@H]4CCNC4)CCC[C@@H]3[C@H]12.
What is the InChIKey of (1S,5S,8aS,8bR)-1-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-5-[[(3S)-pyrrolidin-3-yl]methylsulfanyl]-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid?
The InChIKey is LXSMCHOAZJQQAY-DGYXETDDSA-N. The full InChI is InChI=1S/C24H40N2O4SSi/c1-14(30-32(5,6)24(2,3)4)18-20-16-8-7-9-17(31-13-15-10-11-25-12-15)19(16)21(23(28)29)26(20)22(18)27/h14-18,20,25H,7-13H2,1-6H3,(H,28,29)/t14-,15+,16+,17+,18-,20-/m1/s1.
What are the key properties of (1S,5S,8aS,8bR)-1-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-5-[[(3S)-pyrrolidin-3-yl]methylsulfanyl]-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid?
(1S,5S,8aS,8bR)-1-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-5-[[(3S)-pyrrolidin-3-yl]methylsulfanyl]-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid has a molecular weight of 480.75 g/mol, XLogP of 4.09, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,8aS,8bR)-1-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-5-[[(3S)-pyrrolidin-3-yl]methylsulfanyl]-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid is sourced from PubChem (CID 10814602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).