dicesium;1-(azidomethylsulfonyl)-4-methylbenzene;deuterio(fluoro)methane;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-oxoheptanoate;methyl (3S,6S)-3-[4-(4-hydroxynaphthalen-1-yl)phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxoheptanoate;oxido formate

C98H123Cs2FN12O23S — CID 159281719

About dicesium;1-(azidomethylsulfonyl)-4-methylbenzene;deuterio(fluoro)methane;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-oxoheptanoate;methyl (3S,6S)-3-[4-(4-hydroxynaphthalen-1-yl)phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxoheptanoate;oxido formate

dicesium;1-(azidomethylsulfonyl)-4-methylbenzene;deuterio(fluoro)methane;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-oxoheptanoate;methyl (3S,6S)-3-[4-(4-hydroxynaphthalen-1-yl)phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxoheptanoate;oxido formate (PubChem CID 159281719) has the molecular formula C98H123Cs2FN12O23S and a molecular weight of 2155.00 g/mol. Its IUPAC name is dicesium;1-(azidomethylsulfonyl)-4-methylbenzene;deuterio(fluoro)methane;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-oxoheptanoate;methyl (3S,6S)-3-[4-(4-hydroxynaphthalen-1-yl)phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxoheptanoate;oxido formate.

Molecular Properties

• Compound Name: dicesium;1-(azidomethylsulfonyl)-4-methylbenzene;deuterio(fluoro)methane;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-oxoheptanoate;methyl (3S,6S)-3-[4-(4-hydroxynaphthalen-1-yl)phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxoheptanoate;oxido formate
• PubChem CID: 159281719
• Molecular Formula: C98H123Cs2FN12O23S
• Molecular Weight: 2155.00 g/mol
• Exact Mass: 2153.67
• IUPAC Name: dicesium;1-(azidomethylsulfonyl)-4-methylbenzene;deuterio(fluoro)methane;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-oxoheptanoate;methyl (3S,6S)-3-[4-(4-hydroxynaphthalen-1-yl)phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxoheptanoate;oxido formate
• SMILES: COC(=O)C[C@H](CC(=O)[C@H](C)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](C)NC(=O)CCCN(C(=O)OC(C)(C)C)c1cc(C)ccn1)c1ccc(-c2ccc(OCCOCCOCCOCCOCCN=[N+]=[N-])c3ccccc23)cc1.Cc1ccc(S(=O)(=O)CN=[N+]=[N-])cc1.O=CO[O-].[2H]CF.[Cs+].[Cs+].[H-]
• InChI: InChI=1S/C49H64N6O11.C39H45N3O7.C8H9N3O2S.CH3F.CH2O3.2Cs.H/c1-35-19-20-51-45(32-35)55(48(59)66-49(3,4)5)22-9-12-46(57)53-36(2)43(56)33-39(34-47(58)60-6)37-13-15-38(16-14-37)40-17-18-44(42-11-8-7-10-41(40)42)65-31-30-64-29-28-63-27-26-62-25-24-61-23-21-52-54-50;1-25-19-20-40-35(22-25)42(38(47)49-39(3,4)5)21-9-12-36(45)41-26(2)34(44)23-29(24-37(46)48-6)27-13-15-28(16-14-27)30-17-18-33(43)32-11-8-7-10-31(30)32;1-7-2-4-8(5-3-7)14(12,13)6-10-11-9;1-2;2-1-4-3;;;/h7-8,10-11,13-20,32,36,39H,9,12,21-31,33-34H2,1-6H3,(H,53,57);7-8,10-11,13-20,22,26,29,43H,9,12,21,23-24H2,1-6H3,(H,41,45);2-5H,6H2,1H3;1H3;1,3H;;;/q;;;;;2*+1;-1/p-1/t36-,39-;26-,29-;;;;;;/m00....../s1/i;;;1D
• InChIKey: KVJYGGPZFPCHBM-JTWHTYAESA-M
• XLogP: 10.72
• TPSA: 477.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 27
• Rotatable Bonds: 46
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2155.00
LogP ≤ 5	10.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	27

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;deuterio(fluoro)methane;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-oxoheptanoate;methyl (3S,6S)-3-[4-(4-hydroxynaphthalen-1-yl)phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxoheptanoate;oxido formate?

The IUPAC name of dicesium;1-(azidomethylsulfonyl)-4-methylbenzene;deuterio(fluoro)methane;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-oxoheptanoate;methyl (3S,6S)-3-[4-(4-hydroxynaphthalen-1-yl)phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxoheptanoate;oxido formate (CID 159281719) is dicesium;1-(azidomethylsulfonyl)-4-methylbenzene;deuterio(fluoro)methane;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-oxoheptanoate;methyl (3S,6S)-3-[4-(4-hydroxynaphthalen-1-yl)phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxoheptanoate;oxido formate.

What is the SMILES notation for dicesium;1-(azidomethylsulfonyl)-4-methylbenzene;deuterio(fluoro)methane;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-oxoheptanoate;methyl (3S,6S)-3-[4-(4-hydroxynaphthalen-1-yl)phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxoheptanoate;oxido formate?

The canonical SMILES for dicesium;1-(azidomethylsulfonyl)-4-methylbenzene;deuterio(fluoro)methane;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-oxoheptanoate;methyl (3S,6S)-3-[4-(4-hydroxynaphthalen-1-yl)phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxoheptanoate;oxido formate is COC(=O)C[C@H](CC(=O)[C@H](C)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](C)NC(=O)CCCN(C(=O)OC(C)(C)C)c1cc(C)ccn1)c1ccc(-c2ccc(OCCOCCOCCOCCOCCN=[N+]=[N-])c3ccccc23)cc1.Cc1ccc(S(=O)(=O)CN=[N+]=[N-])cc1.O=CO[O-].[2H]CF.[Cs+].[Cs+].[H-].

What is the InChIKey of dicesium;1-(azidomethylsulfonyl)-4-methylbenzene;deuterio(fluoro)methane;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-oxoheptanoate;methyl (3S,6S)-3-[4-(4-hydroxynaphthalen-1-yl)phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxoheptanoate;oxido formate?

The InChIKey is KVJYGGPZFPCHBM-JTWHTYAESA-M. The full InChI is InChI=1S/C49H64N6O11.C39H45N3O7.C8H9N3O2S.CH3F.CH2O3.2Cs.H/c1-35-19-20-51-45(32-35)55(48(59)66-49(3,4)5)22-9-12-46(57)53-36(2)43(56)33-39(34-47(58)60-6)37-13-15-38(16-14-37)40-17-18-44(42-11-8-7-10-41(40)42)65-31-30-64-29-28-63-27-26-62-25-24-61-23-21-52-54-50;1-25-19-20-40-35(22-25)42(38(47)49-39(3,4)5)21-9-12-36(45)41-26(2)34(44)23-29(24-37(46)48-6)27-13-15-28(16-14-27)30-17-18-33(43)32-11-8-7-10-31(30)32;1-7-2-4-8(5-3-7)14(12,13)6-10-11-9;1-2;2-1-4-3;;;/h7-8,10-11,13-20,32,36,39H,9,12,21-31,33-34H2,1-6H3,(H,53,57);7-8,10-11,13-20,22,26,29,43H,9,12,21,23-24H2,1-6H3,(H,41,45);2-5H,6H2,1H3;1H3;1,3H;;;/q;;;;;2*+1;-1/p-1/t36-,39-;26-,29-;;;;;;/m00....../s1/i;;;1D;;;;.

What are the key properties of dicesium;1-(azidomethylsulfonyl)-4-methylbenzene;deuterio(fluoro)methane;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-oxoheptanoate;methyl (3S,6S)-3-[4-(4-hydroxynaphthalen-1-yl)phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxoheptanoate;oxido formate?

dicesium;1-(azidomethylsulfonyl)-4-methylbenzene;deuterio(fluoro)methane;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-oxoheptanoate;methyl (3S,6S)-3-[4-(4-hydroxynaphthalen-1-yl)phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxoheptanoate;oxido formate has a molecular weight of 2155.00 g/mol, XLogP of 10.72, 46 rotatable bonds, 3 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for dicesium;1-(azidomethylsulfonyl)-4-methylbenzene;deuterio(fluoro)methane;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-oxoheptanoate;methyl (3S,6S)-3-[4-(4-hydroxynaphthalen-1-yl)phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxoheptanoate;oxido formate is sourced from PubChem (CID 159281719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).