dipotassium;1-(azidomethylsulfonyl)-4-methylbenzene;hydride;methyl 3-[4-[2-[2-(2-azidoethoxy)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

C73H96Cl4K2N12O21S — CID 158298780

About dipotassium;1-(azidomethylsulfonyl)-4-methylbenzene;hydride;methyl 3-[4-[2-[2-(2-azidoethoxy)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-azidoethoxy)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 158298780) has the molecular formula C73H96Cl4K2N12O21S and a molecular weight of 1729.71 g/mol. Its IUPAC name is dipotassium;1-(azidomethylsulfonyl)-4-methylbenzene;hydride;methyl 3-[4-[2-[2-(2-azidoethoxy)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-azidoethoxy)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: 158298780
• Molecular Formula: C73H96Cl4K2N12O21S
• Molecular Weight: 1729.71 g/mol
• Exact Mass: 1726.46
• IUPAC Name: dipotassium;1-(azidomethylsulfonyl)-4-methylbenzene;hydride;methyl 3-[4-[2-[2-(2-azidoethoxy)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(OCCOCCOCCN=[N+]=[N-])c(Cl)c1.Cc1ccc(S(=O)(=O)CN=[N+]=[N-])cc1.O=CO[O-].[H-].[K+].[K+]
• InChI: InChI=1S/C35H48Cl2N6O9.C29H37Cl2N3O7.C8H9N3O2S.CH2O3.2K.H/c1-24-9-10-39-30(18-24)43(34(47)52-35(2,3)4)12-7-6-8-31(45)40-23-27(44)19-25(22-32(46)48-5)26-20-28(36)33(29(37)21-26)51-17-16-50-15-14-49-13-11-41-42-38;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;;;/h9-10,18,20-21,25H,6-8,11-17,19,22-23H2,1-5H3,(H,40,45);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: MQYKYFGXIINAIX-UHFFFAOYSA-M
• XLogP: 7.08
• TPSA: 458.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 25
• Rotatable Bonds: 40
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1729.71
LogP ≤ 5	7.08
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 dipotassium;1-(azidomethylsulfonyl)-4-methylbenzene;hydride;methyl 3-[4-[2-[2-(2-azidoethoxy)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-azidoethoxy)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 158298780) is dipotassium;1-(azidomethylsulfonyl)-4-methylbenzene;hydride;methyl 3-[4-[2-[2-(2-azidoethoxy)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-azidoethoxy)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-azidoethoxy)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(OCCOCCOCCN=[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-azidoethoxy)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 MQYKYFGXIINAIX-UHFFFAOYSA-M. The full InChI is InChI=1S/C35H48Cl2N6O9.C29H37Cl2N3O7.C8H9N3O2S.CH2O3.2K.H/c1-24-9-10-39-30(18-24)43(34(47)52-35(2,3)4)12-7-6-8-31(45)40-23-27(44)19-25(22-32(46)48-5)26-20-28(36)33(29(37)21-26)51-17-16-50-15-14-49-13-11-41-42-38;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;;;/h9-10,18,20-21,25H,6-8,11-17,19,22-23H2,1-5H3,(H,40,45);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-azidoethoxy)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-azidoethoxy)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 1729.71 g/mol, XLogP of 7.08, 40 rotatable bonds, 3 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for dipotassium;1-(azidomethylsulfonyl)-4-methylbenzene;hydride;methyl 3-[4-[2-[2-(2-azidoethoxy)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 158298780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).