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

C99H124Cs2N12O25S — CID 161466904

About dicesium;1-(azidomethylsulfonyl)-4-methylbenzene;hydride;methyl (3S)-3-[4-[4-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]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-[4-(4-hydroxynaphthalen-1-yl)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-[2-(2-azidoethoxy)ethoxy]ethoxy]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-[4-(4-hydroxynaphthalen-1-yl)phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxohexanoate;oxido formate (PubChem CID 161466904) has the molecular formula C99H124Cs2N12O25S and a molecular weight of 2180.02 g/mol. Its IUPAC name is dicesium;1-(azidomethylsulfonyl)-4-methylbenzene;hydride;methyl (3S)-3-[4-[4-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]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-[4-(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-(azidomethylsulfonyl)-4-methylbenzene;hydride;methyl (3S)-3-[4-[4-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]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-[4-(4-hydroxynaphthalen-1-yl)phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxohexanoate;oxido formate
• PubChem CID: 161466904
• Molecular Formula: C99H124Cs2N12O25S
• Molecular Weight: 2180.02 g/mol
• Exact Mass: 2178.66
• IUPAC Name: dicesium;1-(azidomethylsulfonyl)-4-methylbenzene;hydride;methyl (3S)-3-[4-[4-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]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-[4-(4-hydroxynaphthalen-1-yl)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)c3ccccc23)cc1.COC(=O)C[C@H](CC(=O)CNC(=O)CCCN(C(=O)OC(C)(C)C)c1cc(C)ccn1)c1ccc(-c2ccc(OCCOCCOCCOCCOCCOCCOCCN=[N+]=[N-])c3ccccc23)cc1.Cc1ccc(S(=O)(=O)CN=[N+]=[N-])cc1.O=CO[O-].[Cs+].[Cs+].[H-]
• InChI: InChI=1S/C52H70N6O13.C38H43N3O7.C8H9N3O2S.CH2O3.2Cs.H/c1-39-18-19-54-48(35-39)58(51(62)71-52(2,3)4)21-8-11-49(60)55-38-43(59)36-42(37-50(61)63-5)40-12-14-41(15-13-40)44-16-17-47(46-10-7-6-9-45(44)46)70-34-33-69-32-31-68-30-29-67-28-27-66-26-25-65-24-23-64-22-20-56-57-53;1-25-18-19-39-34(21-25)41(37(46)48-38(2,3)4)20-8-11-35(44)40-24-29(42)22-28(23-36(45)47-5)26-12-14-27(15-13-26)30-16-17-33(43)32-10-7-6-9-31(30)32;1-7-2-4-8(5-3-7)14(12,13)6-10-11-9;2-1-4-3;;;/h6-7,9-10,12-19,35,42H,8,11,20-34,36-38H2,1-5H3,(H,55,60);6-7,9-10,12-19,21,28,43H,8,11,20,22-24H2,1-5H3,(H,40,44);2-5H,6H2,1H3;1,3H;;;/q;;;;2*+1;-1/p-1/t42-;28-;;;;;/m00...../s1
• InChIKey: AWGPZMOOSSGJLJ-QOESSUHVSA-M
• XLogP: 9.39
• TPSA: 495.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 29
• Rotatable Bonds: 52
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2180.02
LogP ≤ 5	9.39
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-[2-(2-azidoethoxy)ethoxy]ethoxy]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-[4-(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-(azidomethylsulfonyl)-4-methylbenzene;hydride;methyl (3S)-3-[4-[4-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]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-[4-(4-hydroxynaphthalen-1-yl)phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxohexanoate;oxido formate (CID 161466904) is dicesium;1-(azidomethylsulfonyl)-4-methylbenzene;hydride;methyl (3S)-3-[4-[4-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]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-[4-(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-(azidomethylsulfonyl)-4-methylbenzene;hydride;methyl (3S)-3-[4-[4-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]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-[4-(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-(azidomethylsulfonyl)-4-methylbenzene;hydride;methyl (3S)-3-[4-[4-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]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-[4-(4-hydroxynaphthalen-1-yl)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)c3ccccc23)cc1.COC(=O)C[C@H](CC(=O)CNC(=O)CCCN(C(=O)OC(C)(C)C)c1cc(C)ccn1)c1ccc(-c2ccc(OCCOCCOCCOCCOCCOCCOCCN=[N+]=[N-])c3ccccc23)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-[2-(2-azidoethoxy)ethoxy]ethoxy]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-[4-(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 AWGPZMOOSSGJLJ-QOESSUHVSA-M. The full InChI is InChI=1S/C52H70N6O13.C38H43N3O7.C8H9N3O2S.CH2O3.2Cs.H/c1-39-18-19-54-48(35-39)58(51(62)71-52(2,3)4)21-8-11-49(60)55-38-43(59)36-42(37-50(61)63-5)40-12-14-41(15-13-40)44-16-17-47(46-10-7-6-9-45(44)46)70-34-33-69-32-31-68-30-29-67-28-27-66-26-25-65-24-23-64-22-20-56-57-53;1-25-18-19-39-34(21-25)41(37(46)48-38(2,3)4)20-8-11-35(44)40-24-29(42)22-28(23-36(45)47-5)26-12-14-27(15-13-26)30-16-17-33(43)32-10-7-6-9-31(30)32;1-7-2-4-8(5-3-7)14(12,13)6-10-11-9;2-1-4-3;;;/h6-7,9-10,12-19,35,42H,8,11,20-34,36-38H2,1-5H3,(H,55,60);6-7,9-10,12-19,21,28,43H,8,11,20,22-24H2,1-5H3,(H,40,44);2-5H,6H2,1H3;1,3H;;;/q;;;;2*+1;-1/p-1/t42-;28-;;;;;/m00...../s1.

What are the key properties of dicesium;1-(azidomethylsulfonyl)-4-methylbenzene;hydride;methyl (3S)-3-[4-[4-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]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-[4-(4-hydroxynaphthalen-1-yl)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-[2-(2-azidoethoxy)ethoxy]ethoxy]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-[4-(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 2180.02 g/mol, XLogP of 9.39, 52 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-[2-(2-azidoethoxy)ethoxy]ethoxy]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-[4-(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 161466904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).