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

C96H119Cs2N9O23S — CID 160726831

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

dicesium;1-ethylsulfonyl-4-methylbenzene;hydride;methyl (3S)-3-[3-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxohexanoate;methyl (3S)-3-[3-(4-hydroxynaphthalen-1-yl)phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxohexanoate;oxido formate (PubChem CID 160726831) has the molecular formula C96H119Cs2N9O23S and a molecular weight of 2064.92 g/mol. Its IUPAC name is dicesium;1-ethylsulfonyl-4-methylbenzene;hydride;methyl (3S)-3-[3-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxohexanoate;methyl (3S)-3-[3-(4-hydroxynaphthalen-1-yl)phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxohexanoate;oxido formate.

Molecular Properties

• Compound Name: dicesium;1-ethylsulfonyl-4-methylbenzene;hydride;methyl (3S)-3-[3-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxohexanoate;methyl (3S)-3-[3-(4-hydroxynaphthalen-1-yl)phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxohexanoate;oxido formate
• PubChem CID: 160726831
• Molecular Formula: C96H119Cs2N9O23S
• Molecular Weight: 2064.92 g/mol
• Exact Mass: 2063.62
• IUPAC Name: dicesium;1-ethylsulfonyl-4-methylbenzene;hydride;methyl (3S)-3-[3-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxohexanoate;methyl (3S)-3-[3-(4-hydroxynaphthalen-1-yl)phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxohexanoate;oxido formate
• SMILES: CCS(=O)(=O)c1ccc(C)cc1.COC(=O)C[C@H](CC(=O)CNC(=O)CCCN(C(=O)OC(C)(C)C)c1cc(C)ccn1)c1cccc(-c2ccc(O)c3ccccc23)c1.COC(=O)C[C@H](CC(=O)CNC(=O)CCCN(C(=O)OC(C)(C)C)c1cc(C)ccn1)c1cccc(-c2ccc(OCCOCCOCCOCCOCCN=[N+]=[N-])c3ccccc23)c1.O=CO[O-].[Cs+].[Cs+].[H-]
• InChI: InChI=1S/C48H62N6O11.C38H43N3O7.C9H12O2S.CH2O3.2Cs.H/c1-35-17-18-50-44(30-35)54(47(58)65-48(2,3)4)20-9-14-45(56)51-34-39(55)32-38(33-46(57)59-5)36-10-8-11-37(31-36)40-15-16-43(42-13-7-6-12-41(40)42)64-29-28-63-27-26-62-25-24-61-23-22-60-21-19-52-53-49;1-25-17-18-39-34(20-25)41(37(46)48-38(2,3)4)19-9-14-35(44)40-24-29(42)22-28(23-36(45)47-5)26-10-8-11-27(21-26)30-15-16-33(43)32-13-7-6-12-31(30)32;1-3-12(10,11)9-6-4-8(2)5-7-9;2-1-4-3;;;/h6-8,10-13,15-18,30-31,38H,9,14,19-29,32-34H2,1-5H3,(H,51,56);6-8,10-13,15-18,20-21,28,43H,9,14,19,22-24H2,1-5H3,(H,40,44);4-7H,3H2,1-2H3;1,3H;;;/q;;;;2*+1;-1/p-1/t38-;28-;;;;;/m00...../s1
• InChIKey: RYXZJTLQAQXZGV-UVQMUOAVSA-M
• XLogP: 9.11
• TPSA: 428.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 26
• Rotatable Bonds: 45
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2064.92
LogP ≤ 5	9.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	26

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-ethylsulfonyl-4-methylbenzene;hydride;methyl (3S)-3-[3-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxohexanoate;methyl (3S)-3-[3-(4-hydroxynaphthalen-1-yl)phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxohexanoate;oxido formate?

The IUPAC name of dicesium;1-ethylsulfonyl-4-methylbenzene;hydride;methyl (3S)-3-[3-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxohexanoate;methyl (3S)-3-[3-(4-hydroxynaphthalen-1-yl)phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxohexanoate;oxido formate (CID 160726831) is dicesium;1-ethylsulfonyl-4-methylbenzene;hydride;methyl (3S)-3-[3-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxohexanoate;methyl (3S)-3-[3-(4-hydroxynaphthalen-1-yl)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-ethylsulfonyl-4-methylbenzene;hydride;methyl (3S)-3-[3-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxohexanoate;methyl (3S)-3-[3-(4-hydroxynaphthalen-1-yl)phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxohexanoate;oxido formate?

The canonical SMILES for dicesium;1-ethylsulfonyl-4-methylbenzene;hydride;methyl (3S)-3-[3-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxohexanoate;methyl (3S)-3-[3-(4-hydroxynaphthalen-1-yl)phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxohexanoate;oxido formate is CCS(=O)(=O)c1ccc(C)cc1.COC(=O)C[C@H](CC(=O)CNC(=O)CCCN(C(=O)OC(C)(C)C)c1cc(C)ccn1)c1cccc(-c2ccc(O)c3ccccc23)c1.COC(=O)C[C@H](CC(=O)CNC(=O)CCCN(C(=O)OC(C)(C)C)c1cc(C)ccn1)c1cccc(-c2ccc(OCCOCCOCCOCCOCCN=[N+]=[N-])c3ccccc23)c1.O=CO[O-].[Cs+].[Cs+].[H-].

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

The InChIKey is RYXZJTLQAQXZGV-UVQMUOAVSA-M. The full InChI is InChI=1S/C48H62N6O11.C38H43N3O7.C9H12O2S.CH2O3.2Cs.H/c1-35-17-18-50-44(30-35)54(47(58)65-48(2,3)4)20-9-14-45(56)51-34-39(55)32-38(33-46(57)59-5)36-10-8-11-37(31-36)40-15-16-43(42-13-7-6-12-41(40)42)64-29-28-63-27-26-62-25-24-61-23-22-60-21-19-52-53-49;1-25-17-18-39-34(20-25)41(37(46)48-38(2,3)4)19-9-14-35(44)40-24-29(42)22-28(23-36(45)47-5)26-10-8-11-27(21-26)30-15-16-33(43)32-13-7-6-12-31(30)32;1-3-12(10,11)9-6-4-8(2)5-7-9;2-1-4-3;;;/h6-8,10-13,15-18,30-31,38H,9,14,19-29,32-34H2,1-5H3,(H,51,56);6-8,10-13,15-18,20-21,28,43H,9,14,19,22-24H2,1-5H3,(H,40,44);4-7H,3H2,1-2H3;1,3H;;;/q;;;;2*+1;-1/p-1/t38-;28-;;;;;/m00...../s1.

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

dicesium;1-ethylsulfonyl-4-methylbenzene;hydride;methyl (3S)-3-[3-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxohexanoate;methyl (3S)-3-[3-(4-hydroxynaphthalen-1-yl)phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxohexanoate;oxido formate has a molecular weight of 2064.92 g/mol, XLogP of 9.11, 45 rotatable bonds, 3 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for dicesium;1-ethylsulfonyl-4-methylbenzene;hydride;methyl (3S)-3-[3-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxohexanoate;methyl (3S)-3-[3-(4-hydroxynaphthalen-1-yl)phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxohexanoate;oxido formate is sourced from PubChem (CID 160726831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).