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

C43H50FN7O9S — CID 158646575

About 7-[4-[[4-[[(2R)-5-(carbamoylamino)-2-[2-oxo-2-[1-[[(1S)-1-thiophen-2-ylethyl]carbamoyl]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-[[(1S)-1-thiophen-2-ylethyl]carbamoyl]cyclobutyl]ethyl]pentanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 158646575) has the molecular formula C43H50FN7O9S and a molecular weight of 859.98 g/mol. Its IUPAC name is 7-[4-[[4-[[(2R)-5-(carbamoylamino)-2-[2-oxo-2-[1-[[(1S)-1-thiophen-2-ylethyl]carbamoyl]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-[[(1S)-1-thiophen-2-ylethyl]carbamoyl]cyclobutyl]ethyl]pentanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 158646575
• Molecular Formula: C43H50FN7O9S
• Molecular Weight: 859.98 g/mol
• Exact Mass: 859.34
• IUPAC Name: 7-[4-[[4-[[(2R)-5-(carbamoylamino)-2-[2-oxo-2-[1-[[(1S)-1-thiophen-2-ylethyl]carbamoyl]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)N[C@@H](C)c6cccs6)CCC5)cc4)CC3)cc21
• InChI: InChI=1S/C43H50FN7O9S/c1-3-49-24-31(39(55)56)37(53)30-22-32(44)34(23-33(30)49)50-16-18-51(19-17-50)42(59)60-25-27-9-11-29(12-10-27)48-38(54)28(7-4-15-46-41(45)58)21-36(52)43(13-6-14-43)40(57)47-26(2)35-8-5-20-61-35/h5,8-12,20,22-24,26,28H,3-4,6-7,13-19,21,25H2,1-2H3,(H,47,57)(H,48,54)(H,55,56)(H3,45,46,58)/t26-,28+/m0/s1
• InChIKey: IBAUNNUCUXTGGZ-XTEPFMGCSA-N
• XLogP: 5.39
• TPSA: 222.47 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	859.98
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	5
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-[[(1S)-1-thiophen-2-ylethyl]carbamoyl]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-[[(1S)-1-thiophen-2-ylethyl]carbamoyl]cyclobutyl]ethyl]pentanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (CID 158646575) is 7-[4-[[4-[[(2R)-5-(carbamoylamino)-2-[2-oxo-2-[1-[[(1S)-1-thiophen-2-ylethyl]carbamoyl]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-[[(1S)-1-thiophen-2-ylethyl]carbamoyl]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-[[(1S)-1-thiophen-2-ylethyl]carbamoyl]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)N[C@@H](C)c6cccs6)CCC5)cc4)CC3)cc21.

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

The InChIKey is IBAUNNUCUXTGGZ-XTEPFMGCSA-N. The full InChI is InChI=1S/C43H50FN7O9S/c1-3-49-24-31(39(55)56)37(53)30-22-32(44)34(23-33(30)49)50-16-18-51(19-17-50)42(59)60-25-27-9-11-29(12-10-27)48-38(54)28(7-4-15-46-41(45)58)21-36(52)43(13-6-14-43)40(57)47-26(2)35-8-5-20-61-35/h5,8-12,20,22-24,26,28H,3-4,6-7,13-19,21,25H2,1-2H3,(H,47,57)(H,48,54)(H,55,56)(H3,45,46,58)/t26-,28+/m0/s1.

What are the key properties of 7-[4-[[4-[[(2R)-5-(carbamoylamino)-2-[2-oxo-2-[1-[[(1S)-1-thiophen-2-ylethyl]carbamoyl]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-[[(1S)-1-thiophen-2-ylethyl]carbamoyl]cyclobutyl]ethyl]pentanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 859.98 g/mol, XLogP of 5.39, 17 rotatable bonds, 5 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-[[(1S)-1-thiophen-2-ylethyl]carbamoyl]cyclobutyl]ethyl]pentanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 158646575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).