About 7-[4-[[(6R,7R)-2-benzhydryloxycarbonyl-7-[[(2R)-2-hydroxy-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
7-[4-[[(6R,7R)-2-benzhydryloxycarbonyl-7-[[(2R)-2-hydroxy-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 11766063) has the molecular formula C46H42FN5O8S
and a molecular weight of 843.93 g/mol. Its IUPAC name is 7-[4-[[(6R,7R)-2-benzhydryloxycarbonyl-7-[[(2R)-2-hydroxy-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid.
Analyze 7-[4-[[(6R,7R)-2-benzhydryloxycarbonyl-7-[[(2R)-2-hydroxy-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid with MolForge
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Frequently Asked Questions
What is the IUPAC name of 7-[4-[[(6R,7R)-2-benzhydryloxycarbonyl-7-[[(2R)-2-hydroxy-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 7-[4-[[(6R,7R)-2-benzhydryloxycarbonyl-7-[[(2R)-2-hydroxy-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (CID 11766063) is 7-[4-[[(6R,7R)-2-benzhydryloxycarbonyl-7-[[(2R)-2-hydroxy-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 7-[4-[[(6R,7R)-2-benzhydryloxycarbonyl-7-[[(2R)-2-hydroxy-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 7-[4-[[(6R,7R)-2-benzhydryloxycarbonyl-7-[[(2R)-2-hydroxy-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid is O=C(OC(c1ccccc1)c1ccccc1)C1=C(CN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)CS[C@@H]2[C@H](NC(=O)[C@H](O)c3ccccc3)C(=O)N12.
What is the InChIKey of 7-[4-[[(6R,7R)-2-benzhydryloxycarbonyl-7-[[(2R)-2-hydroxy-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?
The InChIKey is RJQUAHVUJJRYEZ-AAANWXQZSA-N. The full InChI is InChI=1S/C46H42FN5O8S/c47-34-22-32-35(51(31-16-17-31)25-33(40(32)54)45(57)58)23-36(34)50-20-18-49(19-21-50)24-30-26-61-44-37(48-42(55)39(53)27-10-4-1-5-11-27)43(56)52(44)38(30)46(59)60-41(28-12-6-2-7-13-28)29-14-8-3-9-15-29/h1-15,22-23,25,31,37,39,41,44,53H,16-21,24,26H2,(H,48,55)(H,57,58)/t37-,39-,44-/m1/s1.
What are the key properties of 7-[4-[[(6R,7R)-2-benzhydryloxycarbonyl-7-[[(2R)-2-hydroxy-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?
7-[4-[[(6R,7R)-2-benzhydryloxycarbonyl-7-[[(2R)-2-hydroxy-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 843.93 g/mol, XLogP of 5.02, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[[(6R,7R)-2-benzhydryloxycarbonyl-7-[[(2R)-2-hydroxy-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 11766063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).