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

C26H31N6NaO10S — CID 173424951

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

sodium;(6R,7S)-3-(acetyloxymethyl)-7-[[(2R)-2-(4-aminophenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride (PubChem CID 173424951) has the molecular formula C26H31N6NaO10S and a molecular weight of 642.62 g/mol. Its IUPAC name is sodium;(6R,7S)-3-(acetyloxymethyl)-7-[[(2R)-2-(4-aminophenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride.

Molecular Properties

• Compound Name: sodium;(6R,7S)-3-(acetyloxymethyl)-7-[[(2R)-2-(4-aminophenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride
• PubChem CID: 173424951
• Molecular Formula: C26H31N6NaO10S
• Molecular Weight: 642.62 g/mol
• Exact Mass: 642.17
• IUPAC Name: sodium;(6R,7S)-3-(acetyloxymethyl)-7-[[(2R)-2-(4-aminophenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride
• SMILES: CCN1CCN(C(=O)N[C@@H](C(=O)N[C@]2(OC)C(=O)N3C(C(=O)O)=C(COC(C)=O)CS[C@@H]32)c2ccc(N)cc2)C(=O)C1=O.[H-].[Na+]
• InChI: InChI=1S/C26H30N6O10S.Na.H/c1-4-30-9-10-31(21(36)20(30)35)25(40)28-17(14-5-7-16(27)8-6-14)19(34)29-26(41-3)23(39)32-18(22(37)38)15(11-42-13(2)33)12-43-24(26)32;;/h5-8,17,24H,4,9-12,27H2,1-3H3,(H,28,40)(H,29,34)(H,37,38);;/q;+1;-1/t17-,24-,26+;;/m1../s1
• InChIKey: KPTUTPYIPOSUSV-SLZUXAHVSA-N
• XLogP: -3.90
• TPSA: 217.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.62
LogP ≤ 5	-3.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium;(6R,7S)-3-(acetyloxymethyl)-7-[[(2R)-2-(4-aminophenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-7-methoxy-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-[[(2R)-2-(4-aminophenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride (CID 173424951) is sodium;(6R,7S)-3-(acetyloxymethyl)-7-[[(2R)-2-(4-aminophenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-7-methoxy-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-[[(2R)-2-(4-aminophenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-7-methoxy-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-[[(2R)-2-(4-aminophenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride is CCN1CCN(C(=O)N[C@@H](C(=O)N[C@]2(OC)C(=O)N3C(C(=O)O)=C(COC(C)=O)CS[C@@H]32)c2ccc(N)cc2)C(=O)C1=O.[H-].[Na+].

What is the InChIKey of sodium;(6R,7S)-3-(acetyloxymethyl)-7-[[(2R)-2-(4-aminophenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride?

The InChIKey is KPTUTPYIPOSUSV-SLZUXAHVSA-N. The full InChI is InChI=1S/C26H30N6O10S.Na.H/c1-4-30-9-10-31(21(36)20(30)35)25(40)28-17(14-5-7-16(27)8-6-14)19(34)29-26(41-3)23(39)32-18(22(37)38)15(11-42-13(2)33)12-43-24(26)32;;/h5-8,17,24H,4,9-12,27H2,1-3H3,(H,28,40)(H,29,34)(H,37,38);;/q;+1;-1/t17-,24-,26+;;/m1../s1.

What are the key properties of sodium;(6R,7S)-3-(acetyloxymethyl)-7-[[(2R)-2-(4-aminophenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride?

sodium;(6R,7S)-3-(acetyloxymethyl)-7-[[(2R)-2-(4-aminophenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride has a molecular weight of 642.62 g/mol, XLogP of -3.90, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;(6R,7S)-3-(acetyloxymethyl)-7-[[(2R)-2-(4-aminophenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride is sourced from PubChem (CID 173424951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).