(1S,5S,8aS,8bR)-5-[(4,5-dihydro-1,3-thiazol-2-ylamino)methyl]-1-[(1R)-1-hydroxyethyl]-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid

C17H23N3O4S — CID 10384232

IUPAC(1S,5S,8aS,8bR)-5-[(4,5-dihydro-1,3-thiazol-2-ylamino)methyl]-1-[(1R)-1-hydroxyethyl]-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C3[C@@H](CNC4=NCCS4)CCC[C@@H]3[C@H]12
InChIInChI=1S/C17H23N3O4S/c1-8(21)11-13-10-4-2-3-9(7-19-17-18-5-6-25-17)12(10)14(16(23)24)20(13)15(11)22/h8-11,13,21H,2-7H2,1H3,(H,18,19)(H,23,24)/t8-,9-,10+,11-,13-/m1/s1
InChIKeyNWMVUMQWUUDWKI-BZNQNGANSA-N
MW365.46 g/mol
LogP0.66
Rot. Bonds4

About (1S,5S,8aS,8bR)-5-[(4,5-dihydro-1,3-thiazol-2-ylamino)methyl]-1-[(1R)-1-hydroxyethyl]-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid

(1S,5S,8aS,8bR)-5-[(4,5-dihydro-1,3-thiazol-2-ylamino)methyl]-1-[(1R)-1-hydroxyethyl]-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid (PubChem CID 10384232) has the molecular formula C17H23N3O4S and a molecular weight of 365.46 g/mol. Its IUPAC name is (1S,5S,8aS,8bR)-5-[(4,5-dihydro-1,3-thiazol-2-ylamino)methyl]-1-[(1R)-1-hydroxyethyl]-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid.

Molecular Properties

Compound Name(1S,5S,8aS,8bR)-5-[(4,5-dihydro-1,3-thiazol-2-ylamino)methyl]-1-[(1R)-1-hydroxyethyl]-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid
PubChem CID10384232
Molecular FormulaC17H23N3O4S
Molecular Weight365.46 g/mol
Exact Mass365.14
IUPAC Name(1S,5S,8aS,8bR)-5-[(4,5-dihydro-1,3-thiazol-2-ylamino)methyl]-1-[(1R)-1-hydroxyethyl]-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C3[C@@H](CNC4=NCCS4)CCC[C@@H]3[C@H]12
InChIInChI=1S/C17H23N3O4S/c1-8(21)11-13-10-4-2-3-9(7-19-17-18-5-6-25-17)12(10)14(16(23)24)20(13)15(11)22/h8-11,13,21H,2-7H2,1H3,(H,18,19)(H,23,24)/t8-,9-,10+,11-,13-/m1/s1
InChIKeyNWMVUMQWUUDWKI-BZNQNGANSA-N
XLogP0.66
TPSA102.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 50.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (1S,5S,8aS,8bR)-5-[(4,5-dihydro-1,3-thiazol-2-ylamino)methyl]-1-[(1R)-1-hydroxyethyl]-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid with MolForge

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Related Compounds

(1S,5S,8aS,8bR)-1-(1-hydroxyethyl)-5-[2-hydroxyethylcarbamoyl(methyl)amino]-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid
CID 67810030
(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
1-(1-hydroxyethyl)-5-(2-iodophenoxy)-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid
CID 59951138
(1S,2R,3S)-9-acetyl-3-[(1R)-1-hydroxyethyl]-4-oxo-5,9-diazatricyclo[5.4.0.02,5]undec-6-ene-6-carboxylic acid
CID 10756190
(1S,5S,8aS,8bR)-5-[(4-cyanophenyl)carbamoylamino]-1-(1-hydroxyethyl)-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid
CID 67807280
(1S,2R,3S)-9-ethanimidoyl-3-[(1R)-1-hydroxyethyl]-4-oxo-5,9-diazatricyclo[5.4.0.02,5]undec-6-ene-6-carboxylic acid
CID 10637457
methyl (1S,5S,8aS,8bR)-1-[(1R)-1-hydroxyethyl]-5-methoxy-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboperoxoate
CID 155115510
(1S,5S,8aS,8bR)-5-methoxy-2-oxo-1-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid
CID 67306965
sodium (1S,5S,8aR,8bR)-1-[(1R)-1-hydroxyethyl]-5-(2-iodoethoxy)-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate
CID 23680269
(1S,2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxo-5,10-diazatricyclo[5.4.0.02,5]undec-6-ene-6-carboxylic acid
CID 15238379
[(1S,5S,8aS,8bR)-1-(1-hydroxyethyl)-5-methylsulfanyl-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindol-4-yl] hydrogen carbonate
CID 67691969
sodium (1S,5S,8aS,8bR)-5-(2-chloroethylcarbamoylamino)-1-(1-hydroxyethyl)-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate
CID 67810394

Frequently Asked Questions

What is the IUPAC name of (1S,5S,8aS,8bR)-5-[(4,5-dihydro-1,3-thiazol-2-ylamino)methyl]-1-[(1R)-1-hydroxyethyl]-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid?
The IUPAC name of (1S,5S,8aS,8bR)-5-[(4,5-dihydro-1,3-thiazol-2-ylamino)methyl]-1-[(1R)-1-hydroxyethyl]-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid (CID 10384232) is (1S,5S,8aS,8bR)-5-[(4,5-dihydro-1,3-thiazol-2-ylamino)methyl]-1-[(1R)-1-hydroxyethyl]-2-oxo-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)-5-[(4,5-dihydro-1,3-thiazol-2-ylamino)methyl]-1-[(1R)-1-hydroxyethyl]-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid?
The canonical SMILES for (1S,5S,8aS,8bR)-5-[(4,5-dihydro-1,3-thiazol-2-ylamino)methyl]-1-[(1R)-1-hydroxyethyl]-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C3[C@@H](CNC4=NCCS4)CCC[C@@H]3[C@H]12.
What is the InChIKey of (1S,5S,8aS,8bR)-5-[(4,5-dihydro-1,3-thiazol-2-ylamino)methyl]-1-[(1R)-1-hydroxyethyl]-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid?
The InChIKey is NWMVUMQWUUDWKI-BZNQNGANSA-N. The full InChI is InChI=1S/C17H23N3O4S/c1-8(21)11-13-10-4-2-3-9(7-19-17-18-5-6-25-17)12(10)14(16(23)24)20(13)15(11)22/h8-11,13,21H,2-7H2,1H3,(H,18,19)(H,23,24)/t8-,9-,10+,11-,13-/m1/s1.
What are the key properties of (1S,5S,8aS,8bR)-5-[(4,5-dihydro-1,3-thiazol-2-ylamino)methyl]-1-[(1R)-1-hydroxyethyl]-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid?
(1S,5S,8aS,8bR)-5-[(4,5-dihydro-1,3-thiazol-2-ylamino)methyl]-1-[(1R)-1-hydroxyethyl]-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid has a molecular weight of 365.46 g/mol, XLogP of 0.66, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,8aS,8bR)-5-[(4,5-dihydro-1,3-thiazol-2-ylamino)methyl]-1-[(1R)-1-hydroxyethyl]-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid is sourced from PubChem (CID 10384232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).