dicesium;1-(azidomethylsulfonyl)-4-methylbenzene;hydride;methyl (3S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-2-(trifluoromethoxy)phenyl]phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxohexanoate;methyl (3S)-3-[4-[4-hydroxy-2-(trifluoromethoxy)phenyl]phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxohexanoate;oxido formate

C89H110Cs2F6N12O25S — CID 159980179

About dicesium;1-(azidomethylsulfonyl)-4-methylbenzene;hydride;methyl (3S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-2-(trifluoromethoxy)phenyl]phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxohexanoate;methyl (3S)-3-[4-[4-hydroxy-2-(trifluoromethoxy)phenyl]phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxohexanoate;oxido formate

dicesium;1-(azidomethylsulfonyl)-4-methylbenzene;hydride;methyl (3S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-2-(trifluoromethoxy)phenyl]phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxohexanoate;methyl (3S)-3-[4-[4-hydroxy-2-(trifluoromethoxy)phenyl]phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxohexanoate;oxido formate (PubChem CID 159980179) has the molecular formula C89H110Cs2F6N12O25S and a molecular weight of 2159.78 g/mol. Its IUPAC name is dicesium;1-(azidomethylsulfonyl)-4-methylbenzene;hydride;methyl (3S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-2-(trifluoromethoxy)phenyl]phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxohexanoate;methyl (3S)-3-[4-[4-hydroxy-2-(trifluoromethoxy)phenyl]phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxohexanoate;oxido formate.

Molecular Properties

• Compound Name: dicesium;1-(azidomethylsulfonyl)-4-methylbenzene;hydride;methyl (3S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-2-(trifluoromethoxy)phenyl]phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxohexanoate;methyl (3S)-3-[4-[4-hydroxy-2-(trifluoromethoxy)phenyl]phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxohexanoate;oxido formate
• PubChem CID: 159980179
• Molecular Formula: C89H110Cs2F6N12O25S
• Molecular Weight: 2159.78 g/mol
• Exact Mass: 2158.54
• IUPAC Name: dicesium;1-(azidomethylsulfonyl)-4-methylbenzene;hydride;methyl (3S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-2-(trifluoromethoxy)phenyl]phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxohexanoate;methyl (3S)-3-[4-[4-hydroxy-2-(trifluoromethoxy)phenyl]phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxohexanoate;oxido formate
• SMILES: COC(=O)C[C@H](CC(=O)CNC(=O)CCCN(C(=O)OC(C)(C)C)c1cc(C)ccn1)c1ccc(-c2ccc(O)cc2OC(F)(F)F)cc1.COC(=O)C[C@H](CC(=O)CNC(=O)CCCN(C(=O)OC(C)(C)C)c1cc(C)ccn1)c1ccc(-c2ccc(OCCOCCOCCOCCOCCN=[N+]=[N-])cc2OC(F)(F)F)cc1.Cc1ccc(S(=O)(=O)CN=[N+]=[N-])cc1.O=CO[O-].[Cs+].[Cs+].[H-]
• InChI: InChI=1S/C45H59F3N6O12.C35H40F3N3O8.C8H9N3O2S.CH2O3.2Cs.H/c1-32-14-15-50-40(27-32)54(43(58)66-44(2,3)4)17-6-7-41(56)51-31-36(55)28-35(29-42(57)59-5)33-8-10-34(11-9-33)38-13-12-37(30-39(38)65-45(46,47)48)64-26-25-63-24-23-62-22-21-61-20-19-60-18-16-52-53-49;1-22-14-15-39-30(17-22)41(33(46)49-34(2,3)4)16-6-7-31(44)40-21-27(43)18-25(19-32(45)47-5)23-8-10-24(11-9-23)28-13-12-26(42)20-29(28)48-35(36,37)38;1-7-2-4-8(5-3-7)14(12,13)6-10-11-9;2-1-4-3;;;/h8-15,27,30,35H,6-7,16-26,28-29,31H2,1-5H3,(H,51,56);8-15,17,20,25,42H,6-7,16,18-19,21H2,1-5H3,(H,40,44);2-5H,6H2,1H3;1,3H;;;/q;;;;2*+1;-1/p-1/t35-;25-;;;;;/m00...../s1
• InChIKey: JEKLCMRVMSCBJT-LOMPUYMJSA-M
• XLogP: 8.85
• TPSA: 495.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 29
• Rotatable Bonds: 48
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2159.78
LogP ≤ 5	8.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dicesium;1-(azidomethylsulfonyl)-4-methylbenzene;hydride;methyl (3S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-2-(trifluoromethoxy)phenyl]phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxohexanoate;methyl (3S)-3-[4-[4-hydroxy-2-(trifluoromethoxy)phenyl]phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxohexanoate;oxido formate?

The IUPAC name of dicesium;1-(azidomethylsulfonyl)-4-methylbenzene;hydride;methyl (3S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-2-(trifluoromethoxy)phenyl]phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxohexanoate;methyl (3S)-3-[4-[4-hydroxy-2-(trifluoromethoxy)phenyl]phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxohexanoate;oxido formate (CID 159980179) is dicesium;1-(azidomethylsulfonyl)-4-methylbenzene;hydride;methyl (3S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-2-(trifluoromethoxy)phenyl]phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxohexanoate;methyl (3S)-3-[4-[4-hydroxy-2-(trifluoromethoxy)phenyl]phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxohexanoate;oxido formate.

What is the SMILES notation for dicesium;1-(azidomethylsulfonyl)-4-methylbenzene;hydride;methyl (3S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-2-(trifluoromethoxy)phenyl]phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxohexanoate;methyl (3S)-3-[4-[4-hydroxy-2-(trifluoromethoxy)phenyl]phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxohexanoate;oxido formate?

The canonical SMILES for dicesium;1-(azidomethylsulfonyl)-4-methylbenzene;hydride;methyl (3S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-2-(trifluoromethoxy)phenyl]phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxohexanoate;methyl (3S)-3-[4-[4-hydroxy-2-(trifluoromethoxy)phenyl]phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxohexanoate;oxido formate is COC(=O)C[C@H](CC(=O)CNC(=O)CCCN(C(=O)OC(C)(C)C)c1cc(C)ccn1)c1ccc(-c2ccc(O)cc2OC(F)(F)F)cc1.COC(=O)C[C@H](CC(=O)CNC(=O)CCCN(C(=O)OC(C)(C)C)c1cc(C)ccn1)c1ccc(-c2ccc(OCCOCCOCCOCCOCCN=[N+]=[N-])cc2OC(F)(F)F)cc1.Cc1ccc(S(=O)(=O)CN=[N+]=[N-])cc1.O=CO[O-].[Cs+].[Cs+].[H-].

What is the InChIKey of dicesium;1-(azidomethylsulfonyl)-4-methylbenzene;hydride;methyl (3S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-2-(trifluoromethoxy)phenyl]phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxohexanoate;methyl (3S)-3-[4-[4-hydroxy-2-(trifluoromethoxy)phenyl]phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxohexanoate;oxido formate?

The InChIKey is JEKLCMRVMSCBJT-LOMPUYMJSA-M. The full InChI is InChI=1S/C45H59F3N6O12.C35H40F3N3O8.C8H9N3O2S.CH2O3.2Cs.H/c1-32-14-15-50-40(27-32)54(43(58)66-44(2,3)4)17-6-7-41(56)51-31-36(55)28-35(29-42(57)59-5)33-8-10-34(11-9-33)38-13-12-37(30-39(38)65-45(46,47)48)64-26-25-63-24-23-62-22-21-61-20-19-60-18-16-52-53-49;1-22-14-15-39-30(17-22)41(33(46)49-34(2,3)4)16-6-7-31(44)40-21-27(43)18-25(19-32(45)47-5)23-8-10-24(11-9-23)28-13-12-26(42)20-29(28)48-35(36,37)38;1-7-2-4-8(5-3-7)14(12,13)6-10-11-9;2-1-4-3;;;/h8-15,27,30,35H,6-7,16-26,28-29,31H2,1-5H3,(H,51,56);8-15,17,20,25,42H,6-7,16,18-19,21H2,1-5H3,(H,40,44);2-5H,6H2,1H3;1,3H;;;/q;;;;2*+1;-1/p-1/t35-;25-;;;;;/m00...../s1.

What are the key properties of dicesium;1-(azidomethylsulfonyl)-4-methylbenzene;hydride;methyl (3S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-2-(trifluoromethoxy)phenyl]phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxohexanoate;methyl (3S)-3-[4-[4-hydroxy-2-(trifluoromethoxy)phenyl]phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxohexanoate;oxido formate?

dicesium;1-(azidomethylsulfonyl)-4-methylbenzene;hydride;methyl (3S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-2-(trifluoromethoxy)phenyl]phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxohexanoate;methyl (3S)-3-[4-[4-hydroxy-2-(trifluoromethoxy)phenyl]phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxohexanoate;oxido formate has a molecular weight of 2159.78 g/mol, XLogP of 8.85, 48 rotatable bonds, 3 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for dicesium;1-(azidomethylsulfonyl)-4-methylbenzene;hydride;methyl (3S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-2-(trifluoromethoxy)phenyl]phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxohexanoate;methyl (3S)-3-[4-[4-hydroxy-2-(trifluoromethoxy)phenyl]phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxohexanoate;oxido formate is sourced from PubChem (CID 159980179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).