sodium;(6R,7R)-3-[(4-carbamoylpyridin-1-ium-1-yl)methyl]-8-oxo-7-[(2-phenyl-2-sulfonatoacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrate

C22H21N4NaO9S2 — CID 52946033

IUPACsodium;(6R,7R)-3-[(4-carbamoylpyridin-1-ium-1-yl)methyl]-8-oxo-7-[(2-phenyl-2-sulfonatoacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrate
SMILESNC(=O)c1cc[n+](CC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)C(c4ccccc4)S(=O)(=O)[O-])[C@H]3SC2)cc1.O.[Na+]
InChIInChI=1S/C22H20N4O8S2.Na.H2O/c23-18(27)13-6-8-25(9-7-13)10-14-11-35-21-15(20(29)26(21)16(14)22(30)31)24-19(28)17(36(32,33)34)12-4-2-1-3-5-12;;/h1-9,15,17,21H,10-11H2,(H4-,23,24,27,28,30,31,32,33,34);;1H2/q;+1;/p-1/t15-,17?,21-;;/m1../s1
InChIKeyXTRRFIYXAPRYES-NDIRKZHBSA-M
MW572.55 g/mol
LogP-6.06
Rot. Bonds8

About sodium;(6R,7R)-3-[(4-carbamoylpyridin-1-ium-1-yl)methyl]-8-oxo-7-[(2-phenyl-2-sulfonatoacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrate

sodium;(6R,7R)-3-[(4-carbamoylpyridin-1-ium-1-yl)methyl]-8-oxo-7-[(2-phenyl-2-sulfonatoacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrate (PubChem CID 52946033) has the molecular formula C22H21N4NaO9S2 and a molecular weight of 572.55 g/mol. Its IUPAC name is sodium;(6R,7R)-3-[(4-carbamoylpyridin-1-ium-1-yl)methyl]-8-oxo-7-[(2-phenyl-2-sulfonatoacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrate.

Molecular Properties

Compound Namesodium;(6R,7R)-3-[(4-carbamoylpyridin-1-ium-1-yl)methyl]-8-oxo-7-[(2-phenyl-2-sulfonatoacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrate
PubChem CID52946033
Molecular FormulaC22H21N4NaO9S2
Molecular Weight572.55 g/mol
Exact Mass572.06
IUPAC Namesodium;(6R,7R)-3-[(4-carbamoylpyridin-1-ium-1-yl)methyl]-8-oxo-7-[(2-phenyl-2-sulfonatoacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrate
SMILESNC(=O)c1cc[n+](CC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)C(c4ccccc4)S(=O)(=O)[O-])[C@H]3SC2)cc1.O.[Na+]
InChIInChI=1S/C22H20N4O8S2.Na.H2O/c23-18(27)13-6-8-25(9-7-13)10-14-11-35-21-15(20(29)26(21)16(14)22(30)31)24-19(28)17(36(32,33)34)12-4-2-1-3-5-12;;/h1-9,15,17,21H,10-11H2,(H4-,23,24,27,28,30,31,32,33,34);;1H2/q;+1;/p-1/t15-,17?,21-;;/m1../s1
InChIKeyXTRRFIYXAPRYES-NDIRKZHBSA-M
XLogP-6.06
TPSA225.21 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.55
LogP ≤ 5-6.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze sodium;(6R,7R)-3-[(4-carbamoylpyridin-1-ium-1-yl)methyl]-8-oxo-7-[(2-phenyl-2-sulfonatoacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrate with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;(6R,7R)-3-[(4-carbamoylpyridin-1-ium-1-yl)methyl]-8-oxo-7-[(2-phenyl-2-sulfonatoacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrate?
The IUPAC name of sodium;(6R,7R)-3-[(4-carbamoylpyridin-1-ium-1-yl)methyl]-8-oxo-7-[(2-phenyl-2-sulfonatoacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrate (CID 52946033) is sodium;(6R,7R)-3-[(4-carbamoylpyridin-1-ium-1-yl)methyl]-8-oxo-7-[(2-phenyl-2-sulfonatoacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrate.
What is the SMILES notation for sodium;(6R,7R)-3-[(4-carbamoylpyridin-1-ium-1-yl)methyl]-8-oxo-7-[(2-phenyl-2-sulfonatoacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrate?
The canonical SMILES for sodium;(6R,7R)-3-[(4-carbamoylpyridin-1-ium-1-yl)methyl]-8-oxo-7-[(2-phenyl-2-sulfonatoacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrate is NC(=O)c1cc[n+](CC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)C(c4ccccc4)S(=O)(=O)[O-])[C@H]3SC2)cc1.O.[Na+].
What is the InChIKey of sodium;(6R,7R)-3-[(4-carbamoylpyridin-1-ium-1-yl)methyl]-8-oxo-7-[(2-phenyl-2-sulfonatoacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrate?
The InChIKey is XTRRFIYXAPRYES-NDIRKZHBSA-M. The full InChI is InChI=1S/C22H20N4O8S2.Na.H2O/c23-18(27)13-6-8-25(9-7-13)10-14-11-35-21-15(20(29)26(21)16(14)22(30)31)24-19(28)17(36(32,33)34)12-4-2-1-3-5-12;;/h1-9,15,17,21H,10-11H2,(H4-,23,24,27,28,30,31,32,33,34);;1H2/q;+1;/p-1/t15-,17?,21-;;/m1../s1.
What are the key properties of sodium;(6R,7R)-3-[(4-carbamoylpyridin-1-ium-1-yl)methyl]-8-oxo-7-[(2-phenyl-2-sulfonatoacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrate?
sodium;(6R,7R)-3-[(4-carbamoylpyridin-1-ium-1-yl)methyl]-8-oxo-7-[(2-phenyl-2-sulfonatoacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrate has a molecular weight of 572.55 g/mol, XLogP of -6.06, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;(6R,7R)-3-[(4-carbamoylpyridin-1-ium-1-yl)methyl]-8-oxo-7-[(2-phenyl-2-sulfonatoacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrate is sourced from PubChem (CID 52946033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).