dicesium;1-ethylsulfonyl-4-methylbenzene;hydride;methyl (3S,6S)-3-[4-[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-oxo-7-phenylmethoxyheptanoate;methyl (3S,6S)-3-[4-(4-hydroxynaphthalen-1-yl)phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxo-7-phenylmethoxyheptanoate;oxido formate

C112H135Cs2N9O25S — CID 159584813

About dicesium;1-ethylsulfonyl-4-methylbenzene;hydride;methyl (3S,6S)-3-[4-[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-oxo-7-phenylmethoxyheptanoate;methyl (3S,6S)-3-[4-(4-hydroxynaphthalen-1-yl)phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxo-7-phenylmethoxyheptanoate;oxido formate

dicesium;1-ethylsulfonyl-4-methylbenzene;hydride;methyl (3S,6S)-3-[4-[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-oxo-7-phenylmethoxyheptanoate;methyl (3S,6S)-3-[4-(4-hydroxynaphthalen-1-yl)phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxo-7-phenylmethoxyheptanoate;oxido formate (PubChem CID 159584813) has the molecular formula C112H135Cs2N9O25S and a molecular weight of 2305.23 g/mol. Its IUPAC name is dicesium;1-ethylsulfonyl-4-methylbenzene;hydride;methyl (3S,6S)-3-[4-[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-oxo-7-phenylmethoxyheptanoate;methyl (3S,6S)-3-[4-(4-hydroxynaphthalen-1-yl)phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxo-7-phenylmethoxyheptanoate;oxido formate.

Molecular Properties

• Compound Name: dicesium;1-ethylsulfonyl-4-methylbenzene;hydride;methyl (3S,6S)-3-[4-[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-oxo-7-phenylmethoxyheptanoate;methyl (3S,6S)-3-[4-(4-hydroxynaphthalen-1-yl)phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxo-7-phenylmethoxyheptanoate;oxido formate
• PubChem CID: 159584813
• Molecular Formula: C112H135Cs2N9O25S
• Molecular Weight: 2305.23 g/mol
• Exact Mass: 2303.74
• IUPAC Name: dicesium;1-ethylsulfonyl-4-methylbenzene;hydride;methyl (3S,6S)-3-[4-[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-oxo-7-phenylmethoxyheptanoate;methyl (3S,6S)-3-[4-(4-hydroxynaphthalen-1-yl)phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxo-7-phenylmethoxyheptanoate;oxido formate
• SMILES: CCS(=O)(=O)c1ccc(C)cc1.COC(=O)C[C@H](CC(=O)[C@H](COCc1ccccc1)NC(=O)CCCN(C(=O)OC(C)(C)C)c1cc(C)ccn1)c1ccc(-c2ccc(O)c3ccccc23)cc1.COC(=O)C[C@H](CC(=O)[C@H](COCc1ccccc1)NC(=O)CCCN(C(=O)OC(C)(C)C)c1cc(C)ccn1)c1ccc(-c2ccc(OCCOCCOCCOCCOCCN=[N+]=[N-])c3ccccc23)cc1.O=CO[O-].[Cs+].[Cs+].[H-]
• InChI: InChI=1S/C56H70N6O12.C46H51N3O8.C9H12O2S.CH2O3.2Cs.H/c1-41-23-24-58-52(36-41)62(55(66)74-56(2,3)4)26-11-16-53(64)60-49(40-72-39-42-12-7-6-8-13-42)50(63)37-45(38-54(65)67-5)43-17-19-44(20-18-43)46-21-22-51(48-15-10-9-14-47(46)48)73-35-34-71-33-32-70-31-30-69-29-28-68-27-25-59-61-57;1-31-23-24-47-42(26-31)49(45(54)57-46(2,3)4)25-11-16-43(52)48-39(30-56-29-32-12-7-6-8-13-32)41(51)27-35(28-44(53)55-5)33-17-19-34(20-18-33)36-21-22-40(50)38-15-10-9-14-37(36)38;1-3-12(10,11)9-6-4-8(2)5-7-9;2-1-4-3;;;/h6-10,12-15,17-24,36,45,49H,11,16,25-35,37-40H2,1-5H3,(H,60,64);6-10,12-15,17-24,26,35,39,50H,11,16,25,27-30H2,1-5H3,(H,48,52);4-7H,3H2,1-2H3;1,3H;;;/q;;;;2*+1;-1/p-1/t45-,49-;35-,39-;;;;;/m00...../s1
• InChIKey: BDVMHUKTTDUSHF-YAQBUEKSSA-M
• XLogP: 12.28
• TPSA: 446.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 28
• Rotatable Bonds: 53
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2305.23
LogP ≤ 5	12.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	28

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,6S)-3-[4-[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-oxo-7-phenylmethoxyheptanoate;methyl (3S,6S)-3-[4-(4-hydroxynaphthalen-1-yl)phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxo-7-phenylmethoxyheptanoate;oxido formate?

The IUPAC name of dicesium;1-ethylsulfonyl-4-methylbenzene;hydride;methyl (3S,6S)-3-[4-[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-oxo-7-phenylmethoxyheptanoate;methyl (3S,6S)-3-[4-(4-hydroxynaphthalen-1-yl)phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxo-7-phenylmethoxyheptanoate;oxido formate (CID 159584813) is dicesium;1-ethylsulfonyl-4-methylbenzene;hydride;methyl (3S,6S)-3-[4-[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-oxo-7-phenylmethoxyheptanoate;methyl (3S,6S)-3-[4-(4-hydroxynaphthalen-1-yl)phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxo-7-phenylmethoxyheptanoate;oxido formate.

What is the SMILES notation for dicesium;1-ethylsulfonyl-4-methylbenzene;hydride;methyl (3S,6S)-3-[4-[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-oxo-7-phenylmethoxyheptanoate;methyl (3S,6S)-3-[4-(4-hydroxynaphthalen-1-yl)phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxo-7-phenylmethoxyheptanoate;oxido formate?

The canonical SMILES for dicesium;1-ethylsulfonyl-4-methylbenzene;hydride;methyl (3S,6S)-3-[4-[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-oxo-7-phenylmethoxyheptanoate;methyl (3S,6S)-3-[4-(4-hydroxynaphthalen-1-yl)phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxo-7-phenylmethoxyheptanoate;oxido formate is CCS(=O)(=O)c1ccc(C)cc1.COC(=O)C[C@H](CC(=O)[C@H](COCc1ccccc1)NC(=O)CCCN(C(=O)OC(C)(C)C)c1cc(C)ccn1)c1ccc(-c2ccc(O)c3ccccc23)cc1.COC(=O)C[C@H](CC(=O)[C@H](COCc1ccccc1)NC(=O)CCCN(C(=O)OC(C)(C)C)c1cc(C)ccn1)c1ccc(-c2ccc(OCCOCCOCCOCCOCCN=[N+]=[N-])c3ccccc23)cc1.O=CO[O-].[Cs+].[Cs+].[H-].

What is the InChIKey of dicesium;1-ethylsulfonyl-4-methylbenzene;hydride;methyl (3S,6S)-3-[4-[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-oxo-7-phenylmethoxyheptanoate;methyl (3S,6S)-3-[4-(4-hydroxynaphthalen-1-yl)phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxo-7-phenylmethoxyheptanoate;oxido formate?

The InChIKey is BDVMHUKTTDUSHF-YAQBUEKSSA-M. The full InChI is InChI=1S/C56H70N6O12.C46H51N3O8.C9H12O2S.CH2O3.2Cs.H/c1-41-23-24-58-52(36-41)62(55(66)74-56(2,3)4)26-11-16-53(64)60-49(40-72-39-42-12-7-6-8-13-42)50(63)37-45(38-54(65)67-5)43-17-19-44(20-18-43)46-21-22-51(48-15-10-9-14-47(46)48)73-35-34-71-33-32-70-31-30-69-29-28-68-27-25-59-61-57;1-31-23-24-47-42(26-31)49(45(54)57-46(2,3)4)25-11-16-43(52)48-39(30-56-29-32-12-7-6-8-13-32)41(51)27-35(28-44(53)55-5)33-17-19-34(20-18-33)36-21-22-40(50)38-15-10-9-14-37(36)38;1-3-12(10,11)9-6-4-8(2)5-7-9;2-1-4-3;;;/h6-10,12-15,17-24,36,45,49H,11,16,25-35,37-40H2,1-5H3,(H,60,64);6-10,12-15,17-24,26,35,39,50H,11,16,25,27-30H2,1-5H3,(H,48,52);4-7H,3H2,1-2H3;1,3H;;;/q;;;;2*+1;-1/p-1/t45-,49-;35-,39-;;;;;/m00...../s1.

What are the key properties of dicesium;1-ethylsulfonyl-4-methylbenzene;hydride;methyl (3S,6S)-3-[4-[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-oxo-7-phenylmethoxyheptanoate;methyl (3S,6S)-3-[4-(4-hydroxynaphthalen-1-yl)phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxo-7-phenylmethoxyheptanoate;oxido formate?

dicesium;1-ethylsulfonyl-4-methylbenzene;hydride;methyl (3S,6S)-3-[4-[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-oxo-7-phenylmethoxyheptanoate;methyl (3S,6S)-3-[4-(4-hydroxynaphthalen-1-yl)phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxo-7-phenylmethoxyheptanoate;oxido formate has a molecular weight of 2305.23 g/mol, XLogP of 12.28, 53 rotatable bonds, 3 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for dicesium;1-ethylsulfonyl-4-methylbenzene;hydride;methyl (3S,6S)-3-[4-[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-oxo-7-phenylmethoxyheptanoate;methyl (3S,6S)-3-[4-(4-hydroxynaphthalen-1-yl)phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxo-7-phenylmethoxyheptanoate;oxido formate is sourced from PubChem (CID 159584813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).