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

C91H108Cs2N12O21S — CID 159245194

About dicesium;1-(azidomethylsulfonyl)-4-methylbenzene;hydride;methyl (3S)-3-[4-[7-[2-[2-(2-azidoethoxy)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-(7-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-[7-[2-[2-(2-azidoethoxy)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-(7-hydroxynaphthalen-1-yl)phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxohexanoate;oxido formate (PubChem CID 159245194) has the molecular formula C91H108Cs2N12O21S and a molecular weight of 2003.80 g/mol. Its IUPAC name is dicesium;1-(azidomethylsulfonyl)-4-methylbenzene;hydride;methyl (3S)-3-[4-[7-[2-[2-(2-azidoethoxy)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-(7-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-[7-[2-[2-(2-azidoethoxy)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-(7-hydroxynaphthalen-1-yl)phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxohexanoate;oxido formate
• PubChem CID: 159245194
• Molecular Formula: C91H108Cs2N12O21S
• Molecular Weight: 2003.80 g/mol
• Exact Mass: 2002.56
• IUPAC Name: dicesium;1-(azidomethylsulfonyl)-4-methylbenzene;hydride;methyl (3S)-3-[4-[7-[2-[2-(2-azidoethoxy)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-(7-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(-c2cccc3ccc(O)cc23)cc1.COC(=O)C[C@H](CC(=O)CNC(=O)CCCN(C(=O)OC(C)(C)C)c1cc(C)ccn1)c1ccc(-c2cccc3ccc(OCCOCCOCCN=[N+]=[N-])cc23)cc1.Cc1ccc(S(=O)(=O)CN=[N+]=[N-])cc1.O=CO[O-].[Cs+].[Cs+].[H-]
• InChI: InChI=1S/C44H54N6O9.C38H43N3O7.C8H9N3O2S.CH2O3.2Cs.H/c1-31-17-18-46-40(26-31)50(43(54)59-44(2,3)4)20-7-10-41(52)47-30-36(51)27-35(28-42(53)55-5)32-11-13-34(14-12-32)38-9-6-8-33-15-16-37(29-39(33)38)58-25-24-57-23-22-56-21-19-48-49-45;1-25-17-18-39-34(20-25)41(37(46)48-38(2,3)4)19-7-10-35(44)40-24-31(43)21-29(22-36(45)47-5)26-11-13-28(14-12-26)32-9-6-8-27-15-16-30(42)23-33(27)32;1-7-2-4-8(5-3-7)14(12,13)6-10-11-9;2-1-4-3;;;/h6,8-9,11-18,26,29,35H,7,10,19-25,27-28,30H2,1-5H3,(H,47,52);6,8-9,11-18,20,23,29,42H,7,10,19,21-22,24H2,1-5H3,(H,40,44);2-5H,6H2,1H3;1,3H;;;/q;;;;2*+1;-1/p-1/t35-;29-;;;;;/m00...../s1
• InChIKey: LVRBRFQEKWDYPD-RYOHRKSNSA-M
• XLogP: 9.33
• TPSA: 458.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 25
• Rotatable Bonds: 40
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2003.80
LogP ≤ 5	9.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	25

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-[7-[2-[2-(2-azidoethoxy)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-(7-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-[7-[2-[2-(2-azidoethoxy)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-(7-hydroxynaphthalen-1-yl)phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxohexanoate;oxido formate (CID 159245194) is dicesium;1-(azidomethylsulfonyl)-4-methylbenzene;hydride;methyl (3S)-3-[4-[7-[2-[2-(2-azidoethoxy)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-(7-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-[7-[2-[2-(2-azidoethoxy)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-(7-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-[7-[2-[2-(2-azidoethoxy)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-(7-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(-c2cccc3ccc(O)cc23)cc1.COC(=O)C[C@H](CC(=O)CNC(=O)CCCN(C(=O)OC(C)(C)C)c1cc(C)ccn1)c1ccc(-c2cccc3ccc(OCCOCCOCCN=[N+]=[N-])cc23)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-[7-[2-[2-(2-azidoethoxy)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-(7-hydroxynaphthalen-1-yl)phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxohexanoate;oxido formate?

The InChIKey is LVRBRFQEKWDYPD-RYOHRKSNSA-M. The full InChI is InChI=1S/C44H54N6O9.C38H43N3O7.C8H9N3O2S.CH2O3.2Cs.H/c1-31-17-18-46-40(26-31)50(43(54)59-44(2,3)4)20-7-10-41(52)47-30-36(51)27-35(28-42(53)55-5)32-11-13-34(14-12-32)38-9-6-8-33-15-16-37(29-39(33)38)58-25-24-57-23-22-56-21-19-48-49-45;1-25-17-18-39-34(20-25)41(37(46)48-38(2,3)4)19-7-10-35(44)40-24-31(43)21-29(22-36(45)47-5)26-11-13-28(14-12-26)32-9-6-8-27-15-16-30(42)23-33(27)32;1-7-2-4-8(5-3-7)14(12,13)6-10-11-9;2-1-4-3;;;/h6,8-9,11-18,26,29,35H,7,10,19-25,27-28,30H2,1-5H3,(H,47,52);6,8-9,11-18,20,23,29,42H,7,10,19,21-22,24H2,1-5H3,(H,40,44);2-5H,6H2,1H3;1,3H;;;/q;;;;2*+1;-1/p-1/t35-;29-;;;;;/m00...../s1.

What are the key properties of dicesium;1-(azidomethylsulfonyl)-4-methylbenzene;hydride;methyl (3S)-3-[4-[7-[2-[2-(2-azidoethoxy)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-(7-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-[7-[2-[2-(2-azidoethoxy)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-(7-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 2003.80 g/mol, XLogP of 9.33, 40 rotatable bonds, 3 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for dicesium;1-(azidomethylsulfonyl)-4-methylbenzene;hydride;methyl (3S)-3-[4-[7-[2-[2-(2-azidoethoxy)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-(7-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 159245194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).