sodium;(6R,7S)-3-(acetyloxymethyl)-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-7-(hydroxyamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride

C25H29N6NaO11S — CID 173407092

IUPACsodium;(6R,7S)-3-(acetyloxymethyl)-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-7-(hydroxyamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride
SMILESCCN1CCN(C(=O)NC(C(=O)N[C@]2(NO)C(=O)N3C(C(=O)O)=C(COC(C)=O)CS[C@@H]32)c2ccc(O)cc2)C(=O)C1=O.[H-].[Na+]
InChIInChI=1S/C25H28N6O11S.Na.H/c1-3-29-8-9-30(20(36)19(29)35)24(40)26-16(13-4-6-15(33)7-5-13)18(34)27-25(28-41)22(39)31-17(21(37)38)14(10-42-12(2)32)11-43-23(25)31;;/h4-7,16,23,28,33,41H,3,8-11H2,1-2H3,(H,26,40)(H,27,34)(H,37,38);;/q;+1;-1/t16?,23-,25+;;/m1../s1
InChIKeyVSPLODAJLBNLGA-MRCUPZIJSA-N
MW644.60 g/mol
LogP-4.44
Rot. Bonds9

About sodium;(6R,7S)-3-(acetyloxymethyl)-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-7-(hydroxyamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride

sodium;(6R,7S)-3-(acetyloxymethyl)-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-7-(hydroxyamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride (PubChem CID 173407092) has the molecular formula C25H29N6NaO11S and a molecular weight of 644.60 g/mol. Its IUPAC name is sodium;(6R,7S)-3-(acetyloxymethyl)-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-7-(hydroxyamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride.

Molecular Properties

Compound Namesodium;(6R,7S)-3-(acetyloxymethyl)-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-7-(hydroxyamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride
PubChem CID173407092
Molecular FormulaC25H29N6NaO11S
Molecular Weight644.60 g/mol
Exact Mass644.15
IUPAC Namesodium;(6R,7S)-3-(acetyloxymethyl)-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-7-(hydroxyamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride
SMILESCCN1CCN(C(=O)NC(C(=O)N[C@]2(NO)C(=O)N3C(C(=O)O)=C(COC(C)=O)CS[C@@H]32)c2ccc(O)cc2)C(=O)C1=O.[H-].[Na+]
InChIInChI=1S/C25H28N6O11S.Na.H/c1-3-29-8-9-30(20(36)19(29)35)24(40)26-16(13-4-6-15(33)7-5-13)18(34)27-25(28-41)22(39)31-17(21(37)38)14(10-42-12(2)32)11-43-23(25)31;;/h4-7,16,23,28,33,41H,3,8-11H2,1-2H3,(H,26,40)(H,27,34)(H,37,38);;/q;+1;-1/t16?,23-,25+;;/m1../s1
InChIKeyVSPLODAJLBNLGA-MRCUPZIJSA-N
XLogP-4.44
TPSA235.22 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500644.60
LogP ≤ 5-4.44
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze sodium;(6R,7S)-3-(acetyloxymethyl)-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-7-(hydroxyamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;(6R,7S)-3-(acetyloxymethyl)-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-7-(hydroxyamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride?
The IUPAC name of sodium;(6R,7S)-3-(acetyloxymethyl)-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-7-(hydroxyamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride (CID 173407092) is sodium;(6R,7S)-3-(acetyloxymethyl)-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-7-(hydroxyamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride.
What is the SMILES notation for sodium;(6R,7S)-3-(acetyloxymethyl)-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-7-(hydroxyamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride?
The canonical SMILES for sodium;(6R,7S)-3-(acetyloxymethyl)-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-7-(hydroxyamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride is CCN1CCN(C(=O)NC(C(=O)N[C@]2(NO)C(=O)N3C(C(=O)O)=C(COC(C)=O)CS[C@@H]32)c2ccc(O)cc2)C(=O)C1=O.[H-].[Na+].
What is the InChIKey of sodium;(6R,7S)-3-(acetyloxymethyl)-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-7-(hydroxyamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride?
The InChIKey is VSPLODAJLBNLGA-MRCUPZIJSA-N. The full InChI is InChI=1S/C25H28N6O11S.Na.H/c1-3-29-8-9-30(20(36)19(29)35)24(40)26-16(13-4-6-15(33)7-5-13)18(34)27-25(28-41)22(39)31-17(21(37)38)14(10-42-12(2)32)11-43-23(25)31;;/h4-7,16,23,28,33,41H,3,8-11H2,1-2H3,(H,26,40)(H,27,34)(H,37,38);;/q;+1;-1/t16?,23-,25+;;/m1../s1.
What are the key properties of sodium;(6R,7S)-3-(acetyloxymethyl)-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-7-(hydroxyamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride?
sodium;(6R,7S)-3-(acetyloxymethyl)-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-7-(hydroxyamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride has a molecular weight of 644.60 g/mol, XLogP of -4.44, 9 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;(6R,7S)-3-(acetyloxymethyl)-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-7-(hydroxyamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride is sourced from PubChem (CID 173407092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).