dipotassium;1-(azidomethylsulfonyl)-4-methylbenzene;hydride;methyl 3-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3,5-dichlorophenyl]-6-[5-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoate;methyl 3-(3,5-dichloro-4-hydroxyphenyl)-6-[5-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoate;oxido formate

C77H104Cl4K2N12O23S — CID 158170891

About dipotassium;1-(azidomethylsulfonyl)-4-methylbenzene;hydride;methyl 3-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3,5-dichlorophenyl]-6-[5-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoate;methyl 3-(3,5-dichloro-4-hydroxyphenyl)-6-[5-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoate;oxido formate

dipotassium;1-(azidomethylsulfonyl)-4-methylbenzene;hydride;methyl 3-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3,5-dichlorophenyl]-6-[5-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoate;methyl 3-(3,5-dichloro-4-hydroxyphenyl)-6-[5-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoate;oxido formate (PubChem CID 158170891) has the molecular formula C77H104Cl4K2N12O23S and a molecular weight of 1817.81 g/mol. Its IUPAC name is dipotassium;1-(azidomethylsulfonyl)-4-methylbenzene;hydride;methyl 3-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3,5-dichlorophenyl]-6-[5-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoate;methyl 3-(3,5-dichloro-4-hydroxyphenyl)-6-[5-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoate;oxido formate.

Molecular Properties

• Compound Name: dipotassium;1-(azidomethylsulfonyl)-4-methylbenzene;hydride;methyl 3-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3,5-dichlorophenyl]-6-[5-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoate;methyl 3-(3,5-dichloro-4-hydroxyphenyl)-6-[5-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoate;oxido formate
• PubChem CID: 158170891
• Molecular Formula: C77H104Cl4K2N12O23S
• Molecular Weight: 1817.81 g/mol
• Exact Mass: 1814.51
• IUPAC Name: dipotassium;1-(azidomethylsulfonyl)-4-methylbenzene;hydride;methyl 3-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3,5-dichlorophenyl]-6-[5-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoate;methyl 3-(3,5-dichloro-4-hydroxyphenyl)-6-[5-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoate;oxido formate
• SMILES: COC(=O)CC(CC(=O)CNC(=O)CCCCN(C(=O)OC(C)(C)C)c1cc(C)ccn1)c1cc(Cl)c(O)c(Cl)c1.COC(=O)CC(CC(=O)CNC(=O)CCCCN(C(=O)OC(C)(C)C)c1cc(C)ccn1)c1cc(Cl)c(OCCOCCOCCOCCOCCN=[N+]=[N-])c(Cl)c1.Cc1ccc(S(=O)(=O)CN=[N+]=[N-])cc1.O=CO[O-].[H-].[K+].[K+]
• InChI: InChI=1S/C39H56Cl2N6O11.C29H37Cl2N3O7.C8H9N3O2S.CH2O3.2K.H/c1-28-9-10-43-34(22-28)47(38(51)58-39(2,3)4)12-7-6-8-35(49)44-27-31(48)23-29(26-36(50)52-5)30-24-32(40)37(33(41)25-30)57-21-20-56-19-18-55-17-16-54-15-14-53-13-11-45-46-42;1-18-9-10-32-24(12-18)34(28(39)41-29(2,3)4)11-7-6-8-25(36)33-17-21(35)13-19(16-26(37)40-5)20-14-22(30)27(38)23(31)15-20;1-7-2-4-8(5-3-7)14(12,13)6-10-11-9;2-1-4-3;;;/h9-10,22,24-25,29H,6-8,11-21,23,26-27H2,1-5H3,(H,44,49);9-10,12,14-15,19,38H,6-8,11,13,16-17H2,1-5H3,(H,33,36);2-5H,6H2,1H3;1,3H;;;/q;;;;2*+1;-1/p-1
• InChIKey: AGYSZKYTZLFUFQ-UHFFFAOYSA-M
• XLogP: 7.11
• TPSA: 477.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 27
• Rotatable Bonds: 46
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1817.81
LogP ≤ 5	7.11
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 dipotassium;1-(azidomethylsulfonyl)-4-methylbenzene;hydride;methyl 3-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3,5-dichlorophenyl]-6-[5-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoate;methyl 3-(3,5-dichloro-4-hydroxyphenyl)-6-[5-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoate;oxido formate?

The IUPAC name of dipotassium;1-(azidomethylsulfonyl)-4-methylbenzene;hydride;methyl 3-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3,5-dichlorophenyl]-6-[5-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoate;methyl 3-(3,5-dichloro-4-hydroxyphenyl)-6-[5-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoate;oxido formate (CID 158170891) is dipotassium;1-(azidomethylsulfonyl)-4-methylbenzene;hydride;methyl 3-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3,5-dichlorophenyl]-6-[5-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoate;methyl 3-(3,5-dichloro-4-hydroxyphenyl)-6-[5-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoate;oxido formate.

What is the SMILES notation for dipotassium;1-(azidomethylsulfonyl)-4-methylbenzene;hydride;methyl 3-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3,5-dichlorophenyl]-6-[5-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoate;methyl 3-(3,5-dichloro-4-hydroxyphenyl)-6-[5-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoate;oxido formate?

The canonical SMILES for dipotassium;1-(azidomethylsulfonyl)-4-methylbenzene;hydride;methyl 3-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3,5-dichlorophenyl]-6-[5-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoate;methyl 3-(3,5-dichloro-4-hydroxyphenyl)-6-[5-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoate;oxido formate is COC(=O)CC(CC(=O)CNC(=O)CCCCN(C(=O)OC(C)(C)C)c1cc(C)ccn1)c1cc(Cl)c(O)c(Cl)c1.COC(=O)CC(CC(=O)CNC(=O)CCCCN(C(=O)OC(C)(C)C)c1cc(C)ccn1)c1cc(Cl)c(OCCOCCOCCOCCOCCN=[N+]=[N-])c(Cl)c1.Cc1ccc(S(=O)(=O)CN=[N+]=[N-])cc1.O=CO[O-].[H-].[K+].[K+].

What is the InChIKey of dipotassium;1-(azidomethylsulfonyl)-4-methylbenzene;hydride;methyl 3-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3,5-dichlorophenyl]-6-[5-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoate;methyl 3-(3,5-dichloro-4-hydroxyphenyl)-6-[5-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoate;oxido formate?

The InChIKey is AGYSZKYTZLFUFQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C39H56Cl2N6O11.C29H37Cl2N3O7.C8H9N3O2S.CH2O3.2K.H/c1-28-9-10-43-34(22-28)47(38(51)58-39(2,3)4)12-7-6-8-35(49)44-27-31(48)23-29(26-36(50)52-5)30-24-32(40)37(33(41)25-30)57-21-20-56-19-18-55-17-16-54-15-14-53-13-11-45-46-42;1-18-9-10-32-24(12-18)34(28(39)41-29(2,3)4)11-7-6-8-25(36)33-17-21(35)13-19(16-26(37)40-5)20-14-22(30)27(38)23(31)15-20;1-7-2-4-8(5-3-7)14(12,13)6-10-11-9;2-1-4-3;;;/h9-10,22,24-25,29H,6-8,11-21,23,26-27H2,1-5H3,(H,44,49);9-10,12,14-15,19,38H,6-8,11,13,16-17H2,1-5H3,(H,33,36);2-5H,6H2,1H3;1,3H;;;/q;;;;2*+1;-1/p-1.

What are the key properties of dipotassium;1-(azidomethylsulfonyl)-4-methylbenzene;hydride;methyl 3-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3,5-dichlorophenyl]-6-[5-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoate;methyl 3-(3,5-dichloro-4-hydroxyphenyl)-6-[5-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoate;oxido formate?

dipotassium;1-(azidomethylsulfonyl)-4-methylbenzene;hydride;methyl 3-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3,5-dichlorophenyl]-6-[5-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoate;methyl 3-(3,5-dichloro-4-hydroxyphenyl)-6-[5-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoate;oxido formate has a molecular weight of 1817.81 g/mol, XLogP of 7.11, 46 rotatable bonds, 3 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for dipotassium;1-(azidomethylsulfonyl)-4-methylbenzene;hydride;methyl 3-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3,5-dichlorophenyl]-6-[5-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoate;methyl 3-(3,5-dichloro-4-hydroxyphenyl)-6-[5-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoate;oxido formate is sourced from PubChem (CID 158170891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).