(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

C17H25N3O6 — CID 67810030

IUPAC(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
SMILESCC(O)[C@H]1C(=O)N2C(C(=O)O)=C3[C@H](CCC[C@@H]3N(C)C(=O)NCCO)[C@H]12
InChIInChI=1S/C17H25N3O6/c1-8(22)11-13-9-4-3-5-10(19(2)17(26)18-6-7-21)12(9)14(16(24)25)20(13)15(11)23/h8-11,13,21-22H,3-7H2,1-2H3,(H,18,26)(H,24,25)/t8?,9-,10-,11+,13+/m0/s1
InChIKeyGGPSSHGIPHOLHZ-BEWNUSPGSA-N
MW367.40 g/mol
LogP-0.65
Rot. Bonds5

About (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

(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 (PubChem CID 67810030) has the molecular formula C17H25N3O6 and a molecular weight of 367.40 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID67810030
Molecular FormulaC17H25N3O6
Molecular Weight367.40 g/mol
Exact Mass367.17
IUPAC Name(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
SMILESCC(O)[C@H]1C(=O)N2C(C(=O)O)=C3[C@H](CCC[C@@H]3N(C)C(=O)NCCO)[C@H]12
InChIInChI=1S/C17H25N3O6/c1-8(22)11-13-9-4-3-5-10(19(2)17(26)18-6-7-21)12(9)14(16(24)25)20(13)15(11)23/h8-11,13,21-22H,3-7H2,1-2H3,(H,18,26)(H,24,25)/t8?,9-,10-,11+,13+/m0/s1
InChIKeyGGPSSHGIPHOLHZ-BEWNUSPGSA-N
XLogP-0.65
TPSA130.41 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 5-0.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(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
(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
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
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
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-[(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,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
benzyl (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-carboxylate
CID 10894009
(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
(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(hydroxymethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 14084577
(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(2S)-2-[(1R)-1-hydroxy-3-(methylamino)propyl]piperidin-4-yl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 163503622
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(O)[C@H]1C(=O)N2C(C(=O)O)=C3[C@H](CCC[C@@H]3N(C)C(=O)NCCO)[C@H]12.
What is the InChIKey of (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?
The InChIKey is GGPSSHGIPHOLHZ-BEWNUSPGSA-N. The full InChI is InChI=1S/C17H25N3O6/c1-8(22)11-13-9-4-3-5-10(19(2)17(26)18-6-7-21)12(9)14(16(24)25)20(13)15(11)23/h8-11,13,21-22H,3-7H2,1-2H3,(H,18,26)(H,24,25)/t8?,9-,10-,11+,13+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 367.40 g/mol, XLogP of -0.65, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 67810030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).