(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

C21H22N4O5 — CID 67807280

IUPAC(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
SMILESCC(O)[C@H]1C(=O)N2C(C(=O)O)=C3[C@@H](NC(=O)Nc4ccc(C#N)cc4)CCC[C@@H]3[C@H]12
InChIInChI=1S/C21H22N4O5/c1-10(26)15-17-13-3-2-4-14(16(13)18(20(28)29)25(17)19(15)27)24-21(30)23-12-7-5-11(9-22)6-8-12/h5-8,10,13-15,17,26H,2-4H2,1H3,(H,28,29)(H2,23,24,30)/t10?,13-,14-,15+,17+/m0/s1
InChIKeyYYXOQUGRCDKURN-IVWIHJJOSA-N
MW410.43 g/mol
LogP1.41
Rot. Bonds4

About (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

(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 (PubChem CID 67807280) has the molecular formula C21H22N4O5 and a molecular weight of 410.43 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID67807280
Molecular FormulaC21H22N4O5
Molecular Weight410.43 g/mol
Exact Mass410.16
IUPAC Name(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
SMILESCC(O)[C@H]1C(=O)N2C(C(=O)O)=C3[C@@H](NC(=O)Nc4ccc(C#N)cc4)CCC[C@@H]3[C@H]12
InChIInChI=1S/C21H22N4O5/c1-10(26)15-17-13-3-2-4-14(16(13)18(20(28)29)25(17)19(15)27)24-21(30)23-12-7-5-11(9-22)6-8-12/h5-8,10,13-15,17,26H,2-4H2,1H3,(H,28,29)(H2,23,24,30)/t10?,13-,14-,15+,17+/m0/s1
InChIKeyYYXOQUGRCDKURN-IVWIHJJOSA-N
XLogP1.41
TPSA142.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 51.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

sodium (1S,5S,8aS,8bR)-1-(1-hydroxyethyl)-5-[(3-methylsulfanylphenyl)carbamoylamino]-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate
CID 67807170
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
(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
N-(4-cyanophenyl)-2-(2-methylpiperidin-1-yl)propanamide
CID 43176778
(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
(5R,6S)-3-(4-cyanophenyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70436721
1-(4-cyanophenyl)-3-[(3R)-piperidin-3-yl]urea
CID 113436695
(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
N-(4-cyanophenyl)-2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]propanamide
CID 115965231
1-(4-cyanophenyl)-3-[(1S,5R)-9-cyclopropyl-9-azabicyclo[3.3.1]nonan-3-yl]urea
CID 1466933
N-(4-cyanophenyl)-2-(4-ethylpiperidin-1-yl)propanamide
CID 60976032
1-(4-cyanophenyl)-3-[(3R,4R)-1-cyclopropyl-4-methylpyrrolidin-3-yl]urea
CID 95975783

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(O)[C@H]1C(=O)N2C(C(=O)O)=C3[C@@H](NC(=O)Nc4ccc(C#N)cc4)CCC[C@@H]3[C@H]12.
What is the InChIKey of (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?
The InChIKey is YYXOQUGRCDKURN-IVWIHJJOSA-N. The full InChI is InChI=1S/C21H22N4O5/c1-10(26)15-17-13-3-2-4-14(16(13)18(20(28)29)25(17)19(15)27)24-21(30)23-12-7-5-11(9-22)6-8-12/h5-8,10,13-15,17,26H,2-4H2,1H3,(H,28,29)(H2,23,24,30)/t10?,13-,14-,15+,17+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 410.43 g/mol, XLogP of 1.41, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 67807280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).