sodium (1S,5S,8aS,8bR)-1-(1-hydroxyethyl)-2-oxo-5-[(4-sulfamoylphenyl)methylcarbamoylamino]-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate

C21H25N4NaO7S — CID 67809515

IUPACsodium (1S,5S,8aS,8bR)-1-(1-hydroxyethyl)-2-oxo-5-[(4-sulfamoylphenyl)methylcarbamoylamino]-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate
SMILESCC(O)[C@H]1C(=O)N2C(C(=O)[O-])=C3[C@@H](NC(=O)NCc4ccc(S(N)(=O)=O)cc4)CCC[C@@H]3[C@H]12.[Na+]
InChIInChI=1S/C21H26N4O7S.Na/c1-10(26)15-17-13-3-2-4-14(16(13)18(20(28)29)25(17)19(15)27)24-21(30)23-9-11-5-7-12(8-6-11)33(22,31)32;/h5-8,10,13-15,17,26H,2-4,9H2,1H3,(H,28,29)(H2,22,31,32)(H2,23,24,30);/q;+1/p-1/t10?,13-,14-,15+,17+;/m0./s1
InChIKeyUOAFOMIPHSVXAW-AQEOXNDNSA-M
MW500.51 g/mol
LogP-4.47
Rot. Bonds6

About sodium (1S,5S,8aS,8bR)-1-(1-hydroxyethyl)-2-oxo-5-[(4-sulfamoylphenyl)methylcarbamoylamino]-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate

sodium (1S,5S,8aS,8bR)-1-(1-hydroxyethyl)-2-oxo-5-[(4-sulfamoylphenyl)methylcarbamoylamino]-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate (PubChem CID 67809515) has the molecular formula C21H25N4NaO7S and a molecular weight of 500.51 g/mol. Its IUPAC name is sodium (1S,5S,8aS,8bR)-1-(1-hydroxyethyl)-2-oxo-5-[(4-sulfamoylphenyl)methylcarbamoylamino]-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)-2-oxo-5-[(4-sulfamoylphenyl)methylcarbamoylamino]-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate
PubChem CID67809515
Molecular FormulaC21H25N4NaO7S
Molecular Weight500.51 g/mol
Exact Mass500.13
IUPAC Namesodium (1S,5S,8aS,8bR)-1-(1-hydroxyethyl)-2-oxo-5-[(4-sulfamoylphenyl)methylcarbamoylamino]-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate
SMILESCC(O)[C@H]1C(=O)N2C(C(=O)[O-])=C3[C@@H](NC(=O)NCc4ccc(S(N)(=O)=O)cc4)CCC[C@@H]3[C@H]12.[Na+]
InChIInChI=1S/C21H26N4O7S.Na/c1-10(26)15-17-13-3-2-4-14(16(13)18(20(28)29)25(17)19(15)27)24-21(30)23-9-11-5-7-12(8-6-11)33(22,31)32;/h5-8,10,13-15,17,26H,2-4,9H2,1H3,(H,28,29)(H2,22,31,32)(H2,23,24,30);/q;+1/p-1/t10?,13-,14-,15+,17+;/m0./s1
InChIKeyUOAFOMIPHSVXAW-AQEOXNDNSA-M
XLogP-4.47
TPSA181.96 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.51
LogP ≤ 5-4.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze sodium (1S,5S,8aS,8bR)-1-(1-hydroxyethyl)-2-oxo-5-[(4-sulfamoylphenyl)methylcarbamoylamino]-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
1-(1-hydroxyethyl)-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate
CID 59951066
potassium 1-(1-hydroxyethyl)-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate
CID 74993953
sodium (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(2S)-oxolan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 102506447
1-(2-methylpropyl)-3-[(4-sulfamoylphenyl)methyl]urea
CID 47133593
sodium (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-carboxylate
CID 67306964
sodium (5R,6S)-3-[4-(formamidomethyl)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 58844529
2-amino-N-[(4-sulfamoylphenyl)methyl]cyclopentane-1-carboxamide
CID 64818110
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
1-ethyl-3-[(4-sulfamoylphenyl)methyl]urea
CID 24685233
(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
2-[(4-sulfamoylphenyl)methylcarbamoylamino]propanoic acid
CID 3655603

Frequently Asked Questions

What is the IUPAC name of sodium (1S,5S,8aS,8bR)-1-(1-hydroxyethyl)-2-oxo-5-[(4-sulfamoylphenyl)methylcarbamoylamino]-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)-2-oxo-5-[(4-sulfamoylphenyl)methylcarbamoylamino]-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate (CID 67809515) is sodium (1S,5S,8aS,8bR)-1-(1-hydroxyethyl)-2-oxo-5-[(4-sulfamoylphenyl)methylcarbamoylamino]-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)-2-oxo-5-[(4-sulfamoylphenyl)methylcarbamoylamino]-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)-2-oxo-5-[(4-sulfamoylphenyl)methylcarbamoylamino]-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate is CC(O)[C@H]1C(=O)N2C(C(=O)[O-])=C3[C@@H](NC(=O)NCc4ccc(S(N)(=O)=O)cc4)CCC[C@@H]3[C@H]12.[Na+].
What is the InChIKey of sodium (1S,5S,8aS,8bR)-1-(1-hydroxyethyl)-2-oxo-5-[(4-sulfamoylphenyl)methylcarbamoylamino]-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate?
The InChIKey is UOAFOMIPHSVXAW-AQEOXNDNSA-M. The full InChI is InChI=1S/C21H26N4O7S.Na/c1-10(26)15-17-13-3-2-4-14(16(13)18(20(28)29)25(17)19(15)27)24-21(30)23-9-11-5-7-12(8-6-11)33(22,31)32;/h5-8,10,13-15,17,26H,2-4,9H2,1H3,(H,28,29)(H2,22,31,32)(H2,23,24,30);/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)-2-oxo-5-[(4-sulfamoylphenyl)methylcarbamoylamino]-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate?
sodium (1S,5S,8aS,8bR)-1-(1-hydroxyethyl)-2-oxo-5-[(4-sulfamoylphenyl)methylcarbamoylamino]-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate has a molecular weight of 500.51 g/mol, XLogP of -4.47, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (1S,5S,8aS,8bR)-1-(1-hydroxyethyl)-2-oxo-5-[(4-sulfamoylphenyl)methylcarbamoylamino]-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate is sourced from PubChem (CID 67809515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).