7-[4-[[4-[[(2R)-5-(carbamoylamino)-2-[2-oxo-2-[1-[(3S)-3-thiophen-3-ylbutanoyl]cyclobutyl]ethyl]pentanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

C44H51FN6O9S — CID 159189046

About 7-[4-[[4-[[(2R)-5-(carbamoylamino)-2-[2-oxo-2-[1-[(3S)-3-thiophen-3-ylbutanoyl]cyclobutyl]ethyl]pentanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

7-[4-[[4-[[(2R)-5-(carbamoylamino)-2-[2-oxo-2-[1-[(3S)-3-thiophen-3-ylbutanoyl]cyclobutyl]ethyl]pentanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 159189046) has the molecular formula C44H51FN6O9S and a molecular weight of 858.99 g/mol. Its IUPAC name is 7-[4-[[4-[[(2R)-5-(carbamoylamino)-2-[2-oxo-2-[1-[(3S)-3-thiophen-3-ylbutanoyl]cyclobutyl]ethyl]pentanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[4-[[4-[[(2R)-5-(carbamoylamino)-2-[2-oxo-2-[1-[(3S)-3-thiophen-3-ylbutanoyl]cyclobutyl]ethyl]pentanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 159189046
• Molecular Formula: C44H51FN6O9S
• Molecular Weight: 858.99 g/mol
• Exact Mass: 858.34
• IUPAC Name: 7-[4-[[4-[[(2R)-5-(carbamoylamino)-2-[2-oxo-2-[1-[(3S)-3-thiophen-3-ylbutanoyl]cyclobutyl]ethyl]pentanoyl]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(=O)[C@H](CCCNC(N)=O)CC(=O)C5(C(=O)C[C@H](C)c6ccsc6)CCC5)cc4)CC3)cc21
• InChI: InChI=1S/C44H51FN6O9S/c1-3-49-24-33(41(56)57)39(54)32-22-34(45)36(23-35(32)49)50-15-17-51(18-16-50)43(59)60-25-28-7-9-31(10-8-28)48-40(55)29(6-4-14-47-42(46)58)21-38(53)44(12-5-13-44)37(52)20-27(2)30-11-19-61-26-30/h7-11,19,22-24,26-27,29H,3-6,12-18,20-21,25H2,1-2H3,(H,48,55)(H,56,57)(H3,46,47,58)/t27-,29+/m0/s1
• InChIKey: RQZWLJPOMQGOEB-LMSSTIIKSA-N
• XLogP: 6.27
• TPSA: 210.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	858.99
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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-[[(2R)-5-(carbamoylamino)-2-[2-oxo-2-[1-[(3S)-3-thiophen-3-ylbutanoyl]cyclobutyl]ethyl]pentanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 7-[4-[[4-[[(2R)-5-(carbamoylamino)-2-[2-oxo-2-[1-[(3S)-3-thiophen-3-ylbutanoyl]cyclobutyl]ethyl]pentanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (CID 159189046) is 7-[4-[[4-[[(2R)-5-(carbamoylamino)-2-[2-oxo-2-[1-[(3S)-3-thiophen-3-ylbutanoyl]cyclobutyl]ethyl]pentanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 7-[4-[[4-[[(2R)-5-(carbamoylamino)-2-[2-oxo-2-[1-[(3S)-3-thiophen-3-ylbutanoyl]cyclobutyl]ethyl]pentanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 7-[4-[[4-[[(2R)-5-(carbamoylamino)-2-[2-oxo-2-[1-[(3S)-3-thiophen-3-ylbutanoyl]cyclobutyl]ethyl]pentanoyl]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(=O)[C@H](CCCNC(N)=O)CC(=O)C5(C(=O)C[C@H](C)c6ccsc6)CCC5)cc4)CC3)cc21.

What is the InChIKey of 7-[4-[[4-[[(2R)-5-(carbamoylamino)-2-[2-oxo-2-[1-[(3S)-3-thiophen-3-ylbutanoyl]cyclobutyl]ethyl]pentanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The InChIKey is RQZWLJPOMQGOEB-LMSSTIIKSA-N. The full InChI is InChI=1S/C44H51FN6O9S/c1-3-49-24-33(41(56)57)39(54)32-22-34(45)36(23-35(32)49)50-15-17-51(18-16-50)43(59)60-25-28-7-9-31(10-8-28)48-40(55)29(6-4-14-47-42(46)58)21-38(53)44(12-5-13-44)37(52)20-27(2)30-11-19-61-26-30/h7-11,19,22-24,26-27,29H,3-6,12-18,20-21,25H2,1-2H3,(H,48,55)(H,56,57)(H3,46,47,58)/t27-,29+/m0/s1.

What are the key properties of 7-[4-[[4-[[(2R)-5-(carbamoylamino)-2-[2-oxo-2-[1-[(3S)-3-thiophen-3-ylbutanoyl]cyclobutyl]ethyl]pentanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

7-[4-[[4-[[(2R)-5-(carbamoylamino)-2-[2-oxo-2-[1-[(3S)-3-thiophen-3-ylbutanoyl]cyclobutyl]ethyl]pentanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 858.99 g/mol, XLogP of 6.27, 18 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[[4-[[(2R)-5-(carbamoylamino)-2-[2-oxo-2-[1-[(3S)-3-thiophen-3-ylbutanoyl]cyclobutyl]ethyl]pentanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 159189046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).