disodium;(6R,7R)-3-[[4-(3-carboxylato-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-7-yl)piperazin-1-yl]methyl]-7-[[(2R,3S)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-hydroxybutanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C36H38F2N8Na2O11S — CID 70298813

About disodium;(6R,7R)-3-[[4-(3-carboxylato-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-7-yl)piperazin-1-yl]methyl]-7-[[(2R,3S)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-hydroxybutanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

disodium;(6R,7R)-3-[[4-(3-carboxylato-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-7-yl)piperazin-1-yl]methyl]-7-[[(2R,3S)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-hydroxybutanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 70298813) has the molecular formula C36H38F2N8Na2O11S and a molecular weight of 874.79 g/mol. Its IUPAC name is disodium;(6R,7R)-3-[[4-(3-carboxylato-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-7-yl)piperazin-1-yl]methyl]-7-[[(2R,3S)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-hydroxybutanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: disodium;(6R,7R)-3-[[4-(3-carboxylato-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-7-yl)piperazin-1-yl]methyl]-7-[[(2R,3S)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-hydroxybutanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 70298813
• Molecular Formula: C36H38F2N8Na2O11S
• Molecular Weight: 874.79 g/mol
• Exact Mass: 874.21
• IUPAC Name: disodium;(6R,7R)-3-[[4-(3-carboxylato-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-7-yl)piperazin-1-yl]methyl]-7-[[(2R,3S)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-hydroxybutanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CN4CCN(c5c(F)cc6c(=O)c(C(=O)[O-])cn(C7CC7)c6c5F)CC4)CS[C@H]23)[C@H](C)O)C(=O)C1=O.[Na+].[Na+]
• InChI: InChI=1S/C36H40F2N8O11S.2Na/c1-3-42-10-11-44(32(52)31(42)51)36(57)40-23(16(2)47)29(49)39-24-30(50)46-25(35(55)56)17(15-58-33(24)46)13-41-6-8-43(9-7-41)27-21(37)12-19-26(22(27)38)45(18-4-5-18)14-20(28(19)48)34(53)54;;/h12,14,16,18,23-24,33,47H,3-11,13,15H2,1-2H3,(H,39,49)(H,40,57)(H,53,54)(H,55,56);;/q;2*+1/p-2/t16-,23+,24+,33+;;/m0../s1
• InChIKey: LQBSETXLAQDHFO-ZUMWELOUSA-L
• XLogP: -9.34
• TPSA: 248.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	874.79
LogP ≤ 5	-9.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of disodium;(6R,7R)-3-[[4-(3-carboxylato-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-7-yl)piperazin-1-yl]methyl]-7-[[(2R,3S)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-hydroxybutanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of disodium;(6R,7R)-3-[[4-(3-carboxylato-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-7-yl)piperazin-1-yl]methyl]-7-[[(2R,3S)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-hydroxybutanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 70298813) is disodium;(6R,7R)-3-[[4-(3-carboxylato-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-7-yl)piperazin-1-yl]methyl]-7-[[(2R,3S)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-hydroxybutanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for disodium;(6R,7R)-3-[[4-(3-carboxylato-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-7-yl)piperazin-1-yl]methyl]-7-[[(2R,3S)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-hydroxybutanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for disodium;(6R,7R)-3-[[4-(3-carboxylato-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-7-yl)piperazin-1-yl]methyl]-7-[[(2R,3S)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-hydroxybutanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CN4CCN(c5c(F)cc6c(=O)c(C(=O)[O-])cn(C7CC7)c6c5F)CC4)CS[C@H]23)[C@H](C)O)C(=O)C1=O.[Na+].[Na+].

What is the InChIKey of disodium;(6R,7R)-3-[[4-(3-carboxylato-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-7-yl)piperazin-1-yl]methyl]-7-[[(2R,3S)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-hydroxybutanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is LQBSETXLAQDHFO-ZUMWELOUSA-L. The full InChI is InChI=1S/C36H40F2N8O11S.2Na/c1-3-42-10-11-44(32(52)31(42)51)36(57)40-23(16(2)47)29(49)39-24-30(50)46-25(35(55)56)17(15-58-33(24)46)13-41-6-8-43(9-7-41)27-21(37)12-19-26(22(27)38)45(18-4-5-18)14-20(28(19)48)34(53)54;;/h12,14,16,18,23-24,33,47H,3-11,13,15H2,1-2H3,(H,39,49)(H,40,57)(H,53,54)(H,55,56);;/q;2*+1/p-2/t16-,23+,24+,33+;;/m0../s1.

What are the key properties of disodium;(6R,7R)-3-[[4-(3-carboxylato-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-7-yl)piperazin-1-yl]methyl]-7-[[(2R,3S)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-hydroxybutanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

disodium;(6R,7R)-3-[[4-(3-carboxylato-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-7-yl)piperazin-1-yl]methyl]-7-[[(2R,3S)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-hydroxybutanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 874.79 g/mol, XLogP of -9.34, 11 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;(6R,7R)-3-[[4-(3-carboxylato-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-7-yl)piperazin-1-yl]methyl]-7-[[(2R,3S)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-hydroxybutanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 70298813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).