7-[4-[[4-[[5-(carbamoylamino)-2-formyl-2-[[1-(1-thiophen-2-ylethylcarbamoyl)cyclobutanecarbonyl]amino]pentyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

C43H51FN8O9S — CID 123426484

About 7-[4-[[4-[[5-(carbamoylamino)-2-formyl-2-[[1-(1-thiophen-2-ylethylcarbamoyl)cyclobutanecarbonyl]amino]pentyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

7-[4-[[4-[[5-(carbamoylamino)-2-formyl-2-[[1-(1-thiophen-2-ylethylcarbamoyl)cyclobutanecarbonyl]amino]pentyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 123426484) has the molecular formula C43H51FN8O9S and a molecular weight of 874.99 g/mol. Its IUPAC name is 7-[4-[[4-[[5-(carbamoylamino)-2-formyl-2-[[1-(1-thiophen-2-ylethylcarbamoyl)cyclobutanecarbonyl]amino]pentyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[4-[[4-[[5-(carbamoylamino)-2-formyl-2-[[1-(1-thiophen-2-ylethylcarbamoyl)cyclobutanecarbonyl]amino]pentyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 123426484
• Molecular Formula: C43H51FN8O9S
• Molecular Weight: 874.99 g/mol
• Exact Mass: 874.35
• IUPAC Name: 7-[4-[[4-[[5-(carbamoylamino)-2-formyl-2-[[1-(1-thiophen-2-ylethylcarbamoyl)cyclobutanecarbonyl]amino]pentyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
• SMILES: CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)OCc4ccc(NCC(C=O)(CCCNC(N)=O)NC(=O)C5(C(=O)NC(C)c6cccs6)CCC5)cc4)CC3)cc21
• InChI: InChI=1S/C43H51FN8O9S/c1-3-50-23-31(37(55)56)36(54)30-21-32(44)34(22-33(30)50)51-16-18-52(19-17-51)41(60)61-24-28-8-10-29(11-9-28)47-25-42(26-53,12-6-15-46-40(45)59)49-39(58)43(13-5-14-43)38(57)48-27(2)35-7-4-20-62-35/h4,7-11,20-23,26-27,47H,3,5-6,12-19,24-25H2,1-2H3,(H,48,57)(H,49,58)(H,55,56)(H3,45,46,59)
• InChIKey: XXRYCHXFHWXINX-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 234.50 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	874.99
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[4-[[4-[[5-(carbamoylamino)-2-formyl-2-[[1-(1-thiophen-2-ylethylcarbamoyl)cyclobutanecarbonyl]amino]pentyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 7-[4-[[4-[[5-(carbamoylamino)-2-formyl-2-[[1-(1-thiophen-2-ylethylcarbamoyl)cyclobutanecarbonyl]amino]pentyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (CID 123426484) is 7-[4-[[4-[[5-(carbamoylamino)-2-formyl-2-[[1-(1-thiophen-2-ylethylcarbamoyl)cyclobutanecarbonyl]amino]pentyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 7-[4-[[4-[[5-(carbamoylamino)-2-formyl-2-[[1-(1-thiophen-2-ylethylcarbamoyl)cyclobutanecarbonyl]amino]pentyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 7-[4-[[4-[[5-(carbamoylamino)-2-formyl-2-[[1-(1-thiophen-2-ylethylcarbamoyl)cyclobutanecarbonyl]amino]pentyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid is CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)OCc4ccc(NCC(C=O)(CCCNC(N)=O)NC(=O)C5(C(=O)NC(C)c6cccs6)CCC5)cc4)CC3)cc21.

What is the InChIKey of 7-[4-[[4-[[5-(carbamoylamino)-2-formyl-2-[[1-(1-thiophen-2-ylethylcarbamoyl)cyclobutanecarbonyl]amino]pentyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The InChIKey is XXRYCHXFHWXINX-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H51FN8O9S/c1-3-50-23-31(37(55)56)36(54)30-21-32(44)34(22-33(30)50)51-16-18-52(19-17-51)41(60)61-24-28-8-10-29(11-9-28)47-25-42(26-53,12-6-15-46-40(45)59)49-39(58)43(13-5-14-43)38(57)48-27(2)35-7-4-20-62-35/h4,7-11,20-23,26-27,47H,3,5-6,12-19,24-25H2,1-2H3,(H,48,57)(H,49,58)(H,55,56)(H3,45,46,59).

What are the key properties of 7-[4-[[4-[[5-(carbamoylamino)-2-formyl-2-[[1-(1-thiophen-2-ylethylcarbamoyl)cyclobutanecarbonyl]amino]pentyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

7-[4-[[4-[[5-(carbamoylamino)-2-formyl-2-[[1-(1-thiophen-2-ylethylcarbamoyl)cyclobutanecarbonyl]amino]pentyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 874.99 g/mol, XLogP of 4.34, 18 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[[4-[[5-(carbamoylamino)-2-formyl-2-[[1-(1-thiophen-2-ylethylcarbamoyl)cyclobutanecarbonyl]amino]pentyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 123426484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).