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

C39H51FN8O8 — CID 118173460

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

7-[4-[[4-[[(2S)-5-(carbamoylamino)-2-[[1-(propan-2-ylcarbamoyl)cyclobutanecarbonyl]amino]pentyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 118173460) has the molecular formula C39H51FN8O8 and a molecular weight of 778.88 g/mol. Its IUPAC name is 7-[4-[[4-[[(2S)-5-(carbamoylamino)-2-[[1-(propan-2-ylcarbamoyl)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-[[(2S)-5-(carbamoylamino)-2-[[1-(propan-2-ylcarbamoyl)cyclobutanecarbonyl]amino]pentyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 118173460
• Molecular Formula: C39H51FN8O8
• Molecular Weight: 778.88 g/mol
• Exact Mass: 778.38
• IUPAC Name: 7-[4-[[4-[[(2S)-5-(carbamoylamino)-2-[[1-(propan-2-ylcarbamoyl)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(NC[C@H](CCCNC(N)=O)NC(=O)C5(C(=O)NC(C)C)CCC5)cc4)CC3)cc21
• InChI: InChI=1S/C39H51FN8O8/c1-4-46-22-29(34(50)51)33(49)28-19-30(40)32(20-31(28)46)47-15-17-48(18-16-47)38(55)56-23-25-8-10-26(11-9-25)43-21-27(7-5-14-42-37(41)54)45-36(53)39(12-6-13-39)35(52)44-24(2)3/h8-11,19-20,22,24,27,43H,4-7,12-18,21,23H2,1-3H3,(H,44,52)(H,45,53)(H,50,51)(H3,41,42,54)/t27-/m0/s1
• InChIKey: WIJFBUQLOCINDV-MHZLTWQESA-N
• XLogP: 3.36
• TPSA: 217.43 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.88
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'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-[[(2S)-5-(carbamoylamino)-2-[[1-(propan-2-ylcarbamoyl)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-[[(2S)-5-(carbamoylamino)-2-[[1-(propan-2-ylcarbamoyl)cyclobutanecarbonyl]amino]pentyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (CID 118173460) is 7-[4-[[4-[[(2S)-5-(carbamoylamino)-2-[[1-(propan-2-ylcarbamoyl)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-[[(2S)-5-(carbamoylamino)-2-[[1-(propan-2-ylcarbamoyl)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-[[(2S)-5-(carbamoylamino)-2-[[1-(propan-2-ylcarbamoyl)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(NC[C@H](CCCNC(N)=O)NC(=O)C5(C(=O)NC(C)C)CCC5)cc4)CC3)cc21.

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

The InChIKey is WIJFBUQLOCINDV-MHZLTWQESA-N. The full InChI is InChI=1S/C39H51FN8O8/c1-4-46-22-29(34(50)51)33(49)28-19-30(40)32(20-31(28)46)47-15-17-48(18-16-47)38(55)56-23-25-8-10-26(11-9-25)43-21-27(7-5-14-42-37(41)54)45-36(53)39(12-6-13-39)35(52)44-24(2)3/h8-11,19-20,22,24,27,43H,4-7,12-18,21,23H2,1-3H3,(H,44,52)(H,45,53)(H,50,51)(H3,41,42,54)/t27-/m0/s1.

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

7-[4-[[4-[[(2S)-5-(carbamoylamino)-2-[[1-(propan-2-ylcarbamoyl)cyclobutanecarbonyl]amino]pentyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 778.88 g/mol, XLogP of 3.36, 16 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[[4-[[(2S)-5-(carbamoylamino)-2-[[1-(propan-2-ylcarbamoyl)cyclobutanecarbonyl]amino]pentyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 118173460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).