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

C21H24N3NaO5S — CID 67807170

IUPACsodium (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
SMILESCSc1cccc(NC(=O)N[C@H]2CCC[C@H]3C2=C(C(=O)[O-])N2C(=O)[C@H](C(C)O)[C@@H]32)c1.[Na+]
InChIInChI=1S/C21H25N3O5S.Na/c1-10(25)15-17-13-7-4-8-14(16(13)18(20(27)28)24(17)19(15)26)23-21(29)22-11-5-3-6-12(9-11)30-2;/h3,5-6,9-10,13-15,17,25H,4,7-8H2,1-2H3,(H,27,28)(H2,22,23,29);/q;+1/p-1/t10?,13-,14-,15+,17+;/m0./s1
InChIKeySAQLLVCTOLAJRL-AQEOXNDNSA-M
MW453.50 g/mol
LogP-2.07
Rot. Bonds5

About 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

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 (PubChem CID 67807170) has the molecular formula C21H24N3NaO5S and a molecular weight of 453.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namesodium (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
PubChem CID67807170
Molecular FormulaC21H24N3NaO5S
Molecular Weight453.50 g/mol
Exact Mass453.13
IUPAC Namesodium (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
SMILESCSc1cccc(NC(=O)N[C@H]2CCC[C@H]3C2=C(C(=O)[O-])N2C(=O)[C@H](C(C)O)[C@@H]32)c1.[Na+]
InChIInChI=1S/C21H25N3O5S.Na/c1-10(25)15-17-13-7-4-8-14(16(13)18(20(27)28)24(17)19(15)26)23-21(29)22-11-5-3-6-12(9-11)30-2;/h3,5-6,9-10,13-15,17,25H,4,7-8H2,1-2H3,(H,27,28)(H2,22,23,29);/q;+1/p-1/t10?,13-,14-,15+,17+;/m0./s1
InChIKeySAQLLVCTOLAJRL-AQEOXNDNSA-M
XLogP-2.07
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 5-2.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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-[(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
2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(3-methylsulfanylphenyl)propanamide
CID 86932995
1-cyclododecyl-3-(3-methylsulfanylphenyl)urea
CID 17087586
3-[(3-methylsulfanylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 63042817
1-(1-hydroxyethyl)-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate
CID 59951066
4-[(3-methylsulfanylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 61183412
potassium 1-(1-hydroxyethyl)-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate
CID 74993953
1-(2,3-dihydro-1H-inden-1-yl)-3-(3-methylsulfanylphenyl)urea
CID 4508008
N-(3-methylsulfanylphenyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
CID 102890122
3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3-methylsulfanylphenyl)propanamide
CID 2665766
3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3-methylsulfanylphenyl)propanamide
CID 2665765

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CSc1cccc(NC(=O)N[C@H]2CCC[C@H]3C2=C(C(=O)[O-])N2C(=O)[C@H](C(C)O)[C@@H]32)c1.[Na+].
What is the InChIKey of 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?
The InChIKey is SAQLLVCTOLAJRL-AQEOXNDNSA-M. The full InChI is InChI=1S/C21H25N3O5S.Na/c1-10(25)15-17-13-7-4-8-14(16(13)18(20(27)28)24(17)19(15)26)23-21(29)22-11-5-3-6-12(9-11)30-2;/h3,5-6,9-10,13-15,17,25H,4,7-8H2,1-2H3,(H,27,28)(H2,22,23,29);/q;+1/p-1/t10?,13-,14-,15+,17+;/m0./s1.
What are the key properties of 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?
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 has a molecular weight of 453.50 g/mol, XLogP of -2.07, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67807170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).