(6R,7R)-3-[[4-(3-carboxy-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-carboxylic acid

C36H40F2N8O11S — CID 70298814

About (6R,7R)-3-[[4-(3-carboxy-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-carboxylic acid

(6R,7R)-3-[[4-(3-carboxy-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-carboxylic acid (PubChem CID 70298814) has the molecular formula C36H40F2N8O11S and a molecular weight of 830.82 g/mol. Its IUPAC name is (6R,7R)-3-[[4-(3-carboxy-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-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-3-[[4-(3-carboxy-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-carboxylic acid
• PubChem CID: 70298814
• Molecular Formula: C36H40F2N8O11S
• Molecular Weight: 830.82 g/mol
• Exact Mass: 830.25
• IUPAC Name: (6R,7R)-3-[[4-(3-carboxy-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-carboxylic acid
• 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
• InChI: InChI=1S/C36H40F2N8O11S/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)/t16-,23+,24+,33+/m0/s1
• InChIKey: ZKGULDSLLMUABJ-FQCSWMDESA-N
• XLogP: -0.68
• TPSA: 242.44 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	830.82
LogP ≤ 5	-0.68
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-3-[[4-(3-carboxy-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-carboxylic acid?

The IUPAC name of (6R,7R)-3-[[4-(3-carboxy-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-carboxylic acid (CID 70298814) is (6R,7R)-3-[[4-(3-carboxy-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-carboxylic acid.

What is the SMILES notation for (6R,7R)-3-[[4-(3-carboxy-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-carboxylic acid?

The canonical SMILES for (6R,7R)-3-[[4-(3-carboxy-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-carboxylic acid 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.

What is the InChIKey of (6R,7R)-3-[[4-(3-carboxy-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-carboxylic acid?

The InChIKey is ZKGULDSLLMUABJ-FQCSWMDESA-N. The full InChI is InChI=1S/C36H40F2N8O11S/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)/t16-,23+,24+,33+/m0/s1.

What are the key properties of (6R,7R)-3-[[4-(3-carboxy-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-carboxylic acid?

(6R,7R)-3-[[4-(3-carboxy-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-carboxylic acid has a molecular weight of 830.82 g/mol, XLogP of -0.68, 11 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-3-[[4-(3-carboxy-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-carboxylic acid is sourced from PubChem (CID 70298814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).