7-[4-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-7,7,7-trifluoro-5-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-2-carboxylic acid

C36H42F4N6O8 — CID 158861763

About 7-[4-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-7,7,7-trifluoro-5-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-2-carboxylic acid

7-[4-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-7,7,7-trifluoro-5-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-2-carboxylic acid (PubChem CID 158861763) has the molecular formula C36H42F4N6O8 and a molecular weight of 762.76 g/mol. Its IUPAC name is 7-[4-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-7,7,7-trifluoro-5-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-2-carboxylic acid.

Molecular Properties

• Compound Name: 7-[4-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-7,7,7-trifluoro-5-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-2-carboxylic acid
• PubChem CID: 158861763
• Molecular Formula: C36H42F4N6O8
• Molecular Weight: 762.76 g/mol
• Exact Mass: 762.30
• IUPAC Name: 7-[4-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-7,7,7-trifluoro-5-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-2-carboxylic acid
• SMILES: CCn1c(C(=O)O)cc(=O)c2cc(F)c(N3CCN(C(=O)OCc4ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](C)CC(F)(F)F)cc4)CC3)cc21
• InChI: InChI=1S/C36H42F4N6O8/c1-3-46-27-17-28(26(37)16-25(27)31(48)18-29(46)33(50)51)44-11-13-45(14-12-44)35(53)54-20-22-6-8-24(9-7-22)43-32(49)23(5-4-10-42-34(41)52)15-30(47)21(2)19-36(38,39)40/h6-9,16-18,21,23H,3-5,10-15,19-20H2,1-2H3,(H,43,49)(H,50,51)(H3,41,42,52)/t21-,23+/m0/s1
• InChIKey: MEFDMQSLFICFRG-JTHBVZDNSA-N
• XLogP: 4.87
• TPSA: 193.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	762.76
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[4-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-7,7,7-trifluoro-5-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-2-carboxylic acid?

The IUPAC name of 7-[4-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-7,7,7-trifluoro-5-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-2-carboxylic acid (CID 158861763) is 7-[4-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-7,7,7-trifluoro-5-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-2-carboxylic acid.

What is the SMILES notation for 7-[4-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-7,7,7-trifluoro-5-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-2-carboxylic acid?

The canonical SMILES for 7-[4-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-7,7,7-trifluoro-5-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-2-carboxylic acid is CCn1c(C(=O)O)cc(=O)c2cc(F)c(N3CCN(C(=O)OCc4ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](C)CC(F)(F)F)cc4)CC3)cc21.

What is the InChIKey of 7-[4-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-7,7,7-trifluoro-5-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-2-carboxylic acid?

The InChIKey is MEFDMQSLFICFRG-JTHBVZDNSA-N. The full InChI is InChI=1S/C36H42F4N6O8/c1-3-46-27-17-28(26(37)16-25(27)31(48)18-29(46)33(50)51)44-11-13-45(14-12-44)35(53)54-20-22-6-8-24(9-7-22)43-32(49)23(5-4-10-42-34(41)52)15-30(47)21(2)19-36(38,39)40/h6-9,16-18,21,23H,3-5,10-15,19-20H2,1-2H3,(H,43,49)(H,50,51)(H3,41,42,52)/t21-,23+/m0/s1.

What are the key properties of 7-[4-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-7,7,7-trifluoro-5-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-2-carboxylic acid?

7-[4-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-7,7,7-trifluoro-5-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-2-carboxylic acid has a molecular weight of 762.76 g/mol, XLogP of 4.87, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-7,7,7-trifluoro-5-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-2-carboxylic acid is sourced from PubChem (CID 158861763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).