7-[4-[[4-[[(2R)-5-(carbamoylamino)-2-[4-[(1S)-1-[[(2R)-2-[6-(2,5-dioxopyrrolidin-1-yl)hexylamino]-3-phenylpropyl]amino]-2-methylpropyl]triazol-1-yl]pentyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

C55H73FN12O8 — CID 118173285

About 7-[4-[[4-[[(2R)-5-(carbamoylamino)-2-[4-[(1S)-1-[[(2R)-2-[6-(2,5-dioxopyrrolidin-1-yl)hexylamino]-3-phenylpropyl]amino]-2-methylpropyl]triazol-1-yl]pentyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

7-[4-[[4-[[(2R)-5-(carbamoylamino)-2-[4-[(1S)-1-[[(2R)-2-[6-(2,5-dioxopyrrolidin-1-yl)hexylamino]-3-phenylpropyl]amino]-2-methylpropyl]triazol-1-yl]pentyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 118173285) has the molecular formula C55H73FN12O8 and a molecular weight of 1049.26 g/mol. Its IUPAC name is 7-[4-[[4-[[(2R)-5-(carbamoylamino)-2-[4-[(1S)-1-[[(2R)-2-[6-(2,5-dioxopyrrolidin-1-yl)hexylamino]-3-phenylpropyl]amino]-2-methylpropyl]triazol-1-yl]pentyl]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-[4-[(1S)-1-[[(2R)-2-[6-(2,5-dioxopyrrolidin-1-yl)hexylamino]-3-phenylpropyl]amino]-2-methylpropyl]triazol-1-yl]pentyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 118173285
• Molecular Formula: C55H73FN12O8
• Molecular Weight: 1049.26 g/mol
• Exact Mass: 1048.57
• IUPAC Name: 7-[4-[[4-[[(2R)-5-(carbamoylamino)-2-[4-[(1S)-1-[[(2R)-2-[6-(2,5-dioxopyrrolidin-1-yl)hexylamino]-3-phenylpropyl]amino]-2-methylpropyl]triazol-1-yl]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)n5cc([C@@H](NC[C@@H](Cc6ccccc6)NCCCCCCN6C(=O)CCC6=O)C(C)C)nn5)cc4)CC3)cc21
• InChI: InChI=1S/C55H73FN12O8/c1-4-64-34-44(53(72)73)52(71)43-30-45(56)48(31-47(43)64)65-25-27-66(28-26-65)55(75)76-36-39-16-18-40(19-17-39)60-33-42(15-12-23-59-54(57)74)68-35-46(62-63-68)51(37(2)3)61-32-41(29-38-13-8-7-9-14-38)58-22-10-5-6-11-24-67-49(69)20-21-50(67)70/h7-9,13-14,16-19,30-31,34-35,37,41-42,51,58,60-61H,4-6,10-12,15,20-29,32-33,36H2,1-3H3,(H,72,73)(H3,57,59,74)/t41-,42-,51+/m1/s1
• InChIKey: YCBVVIUZYCHTTD-DLRPGTPASA-N
• XLogP: 6.21
• TPSA: 251.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 28
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1049.26
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[4-[[4-[[(2R)-5-(carbamoylamino)-2-[4-[(1S)-1-[[(2R)-2-[6-(2,5-dioxopyrrolidin-1-yl)hexylamino]-3-phenylpropyl]amino]-2-methylpropyl]triazol-1-yl]pentyl]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-[4-[(1S)-1-[[(2R)-2-[6-(2,5-dioxopyrrolidin-1-yl)hexylamino]-3-phenylpropyl]amino]-2-methylpropyl]triazol-1-yl]pentyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (CID 118173285) is 7-[4-[[4-[[(2R)-5-(carbamoylamino)-2-[4-[(1S)-1-[[(2R)-2-[6-(2,5-dioxopyrrolidin-1-yl)hexylamino]-3-phenylpropyl]amino]-2-methylpropyl]triazol-1-yl]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-[[(2R)-5-(carbamoylamino)-2-[4-[(1S)-1-[[(2R)-2-[6-(2,5-dioxopyrrolidin-1-yl)hexylamino]-3-phenylpropyl]amino]-2-methylpropyl]triazol-1-yl]pentyl]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-[4-[(1S)-1-[[(2R)-2-[6-(2,5-dioxopyrrolidin-1-yl)hexylamino]-3-phenylpropyl]amino]-2-methylpropyl]triazol-1-yl]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)n5cc([C@@H](NC[C@@H](Cc6ccccc6)NCCCCCCN6C(=O)CCC6=O)C(C)C)nn5)cc4)CC3)cc21.

What is the InChIKey of 7-[4-[[4-[[(2R)-5-(carbamoylamino)-2-[4-[(1S)-1-[[(2R)-2-[6-(2,5-dioxopyrrolidin-1-yl)hexylamino]-3-phenylpropyl]amino]-2-methylpropyl]triazol-1-yl]pentyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The InChIKey is YCBVVIUZYCHTTD-DLRPGTPASA-N. The full InChI is InChI=1S/C55H73FN12O8/c1-4-64-34-44(53(72)73)52(71)43-30-45(56)48(31-47(43)64)65-25-27-66(28-26-65)55(75)76-36-39-16-18-40(19-17-39)60-33-42(15-12-23-59-54(57)74)68-35-46(62-63-68)51(37(2)3)61-32-41(29-38-13-8-7-9-14-38)58-22-10-5-6-11-24-67-49(69)20-21-50(67)70/h7-9,13-14,16-19,30-31,34-35,37,41-42,51,58,60-61H,4-6,10-12,15,20-29,32-33,36H2,1-3H3,(H,72,73)(H3,57,59,74)/t41-,42-,51+/m1/s1.

What are the key properties of 7-[4-[[4-[[(2R)-5-(carbamoylamino)-2-[4-[(1S)-1-[[(2R)-2-[6-(2,5-dioxopyrrolidin-1-yl)hexylamino]-3-phenylpropyl]amino]-2-methylpropyl]triazol-1-yl]pentyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

7-[4-[[4-[[(2R)-5-(carbamoylamino)-2-[4-[(1S)-1-[[(2R)-2-[6-(2,5-dioxopyrrolidin-1-yl)hexylamino]-3-phenylpropyl]amino]-2-methylpropyl]triazol-1-yl]pentyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 1049.26 g/mol, XLogP of 6.21, 28 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[[4-[[(2R)-5-(carbamoylamino)-2-[4-[(1S)-1-[[(2R)-2-[6-(2,5-dioxopyrrolidin-1-yl)hexylamino]-3-phenylpropyl]amino]-2-methylpropyl]triazol-1-yl]pentyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 118173285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).