7-[4-[[4-[[6-amino-2-[[2-(phenylmethoxycarbonylamino)-3-thiophen-2-ylpropanoyl]amino]hexanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

C45H50FN7O9S — CID 122553894

About 7-[4-[[4-[[6-amino-2-[[2-(phenylmethoxycarbonylamino)-3-thiophen-2-ylpropanoyl]amino]hexanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

7-[4-[[4-[[6-amino-2-[[2-(phenylmethoxycarbonylamino)-3-thiophen-2-ylpropanoyl]amino]hexanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 122553894) has the molecular formula C45H50FN7O9S and a molecular weight of 884.00 g/mol. Its IUPAC name is 7-[4-[[4-[[6-amino-2-[[2-(phenylmethoxycarbonylamino)-3-thiophen-2-ylpropanoyl]amino]hexanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[4-[[4-[[6-amino-2-[[2-(phenylmethoxycarbonylamino)-3-thiophen-2-ylpropanoyl]amino]hexanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 122553894
• Molecular Formula: C45H50FN7O9S
• Molecular Weight: 884.00 g/mol
• Exact Mass: 883.34
• IUPAC Name: 7-[4-[[4-[[6-amino-2-[[2-(phenylmethoxycarbonylamino)-3-thiophen-2-ylpropanoyl]amino]hexanoyl]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(CCCCN)NC(=O)C(Cc5cccs5)NC(=O)OCc5ccccc5)cc4)CC3)cc21
• InChI: InChI=1S/C45H50FN7O9S/c1-2-51-26-34(43(57)58)40(54)33-24-35(46)39(25-38(33)51)52-18-20-53(21-19-52)45(60)62-28-30-13-15-31(16-14-30)48-41(55)36(12-6-7-17-47)49-42(56)37(23-32-11-8-22-63-32)50-44(59)61-27-29-9-4-3-5-10-29/h3-5,8-11,13-16,22,24-26,36-37H,2,6-7,12,17-21,23,27-28,47H2,1H3,(H,48,55)(H,49,56)(H,50,59)(H,57,58)
• InChIKey: HFLQFZCASRRXJT-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 214.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	884.00
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

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-[[6-amino-2-[[2-(phenylmethoxycarbonylamino)-3-thiophen-2-ylpropanoyl]amino]hexanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 7-[4-[[4-[[6-amino-2-[[2-(phenylmethoxycarbonylamino)-3-thiophen-2-ylpropanoyl]amino]hexanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (CID 122553894) is 7-[4-[[4-[[6-amino-2-[[2-(phenylmethoxycarbonylamino)-3-thiophen-2-ylpropanoyl]amino]hexanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 7-[4-[[4-[[6-amino-2-[[2-(phenylmethoxycarbonylamino)-3-thiophen-2-ylpropanoyl]amino]hexanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 7-[4-[[4-[[6-amino-2-[[2-(phenylmethoxycarbonylamino)-3-thiophen-2-ylpropanoyl]amino]hexanoyl]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(CCCCN)NC(=O)C(Cc5cccs5)NC(=O)OCc5ccccc5)cc4)CC3)cc21.

What is the InChIKey of 7-[4-[[4-[[6-amino-2-[[2-(phenylmethoxycarbonylamino)-3-thiophen-2-ylpropanoyl]amino]hexanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The InChIKey is HFLQFZCASRRXJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H50FN7O9S/c1-2-51-26-34(43(57)58)40(54)33-24-35(46)39(25-38(33)51)52-18-20-53(21-19-52)45(60)62-28-30-13-15-31(16-14-30)48-41(55)36(12-6-7-17-47)49-42(56)37(23-32-11-8-22-63-32)50-44(59)61-27-29-9-4-3-5-10-29/h3-5,8-11,13-16,22,24-26,36-37H,2,6-7,12,17-21,23,27-28,47H2,1H3,(H,48,55)(H,49,56)(H,50,59)(H,57,58).

What are the key properties of 7-[4-[[4-[[6-amino-2-[[2-(phenylmethoxycarbonylamino)-3-thiophen-2-ylpropanoyl]amino]hexanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

7-[4-[[4-[[6-amino-2-[[2-(phenylmethoxycarbonylamino)-3-thiophen-2-ylpropanoyl]amino]hexanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 884.00 g/mol, XLogP of 5.47, 18 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[[4-[[6-amino-2-[[2-(phenylmethoxycarbonylamino)-3-thiophen-2-ylpropanoyl]amino]hexanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 122553894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).