dipotassium;1,8-dibromooctane;hydride;methyl 3-[4-(8-bromooctoxy)-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

C75H107Br3Cl4K2N6O17 — CID 157148755

About dipotassium;1,8-dibromooctane;hydride;methyl 3-[4-(8-bromooctoxy)-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;1,8-dibromooctane;hydride;methyl 3-[4-(8-bromooctoxy)-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 157148755) has the molecular formula C75H107Br3Cl4K2N6O17 and a molecular weight of 1824.43 g/mol. Its IUPAC name is dipotassium;1,8-dibromooctane;hydride;methyl 3-[4-(8-bromooctoxy)-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;1,8-dibromooctane;hydride;methyl 3-[4-(8-bromooctoxy)-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: 157148755
• Molecular Formula: C75H107Br3Cl4K2N6O17
• Molecular Weight: 1824.43 g/mol
• Exact Mass: 1818.33
• IUPAC Name: dipotassium;1,8-dibromooctane;hydride;methyl 3-[4-(8-bromooctoxy)-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: BrCCCCCCCCBr.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(OCCCCCCCCBr)c(Cl)c1.O=CO[O-].[H-].[K+].[K+]
• InChI: InChI=1S/C37H52BrCl2N3O7.C29H37Cl2N3O7.C8H16Br2.CH2O3.2K.H/c1-26-15-17-41-32(20-26)43(36(47)50-37(2,3)4)18-12-10-14-33(45)42-25-29(44)21-27(24-34(46)48-5)28-22-30(39)35(31(40)23-28)49-19-13-9-7-6-8-11-16-38;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;9-7-5-3-1-2-4-6-8-10;2-1-4-3;;;/h15,17,20,22-23,27H,6-14,16,18-19,21,24-25H2,1-5H3,(H,42,45);9-10,12,14-15,19,38H,6-8,11,13,16-17H2,1-5H3,(H,33,36);1-8H2;1,3H;;;/q;;;;2*+1;-1/p-1
• InChIKey: JDBPHQGYFCTXEC-UHFFFAOYSA-M
• XLogP: 11.55
• TPSA: 308.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 43
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1824.43
LogP ≤ 5	11.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dipotassium;1,8-dibromooctane;hydride;methyl 3-[4-(8-bromooctoxy)-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;1,8-dibromooctane;hydride;methyl 3-[4-(8-bromooctoxy)-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 157148755) is dipotassium;1,8-dibromooctane;hydride;methyl 3-[4-(8-bromooctoxy)-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;1,8-dibromooctane;hydride;methyl 3-[4-(8-bromooctoxy)-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;1,8-dibromooctane;hydride;methyl 3-[4-(8-bromooctoxy)-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 BrCCCCCCCCBr.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(OCCCCCCCCBr)c(Cl)c1.O=CO[O-].[H-].[K+].[K+].

What is the InChIKey of dipotassium;1,8-dibromooctane;hydride;methyl 3-[4-(8-bromooctoxy)-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 JDBPHQGYFCTXEC-UHFFFAOYSA-M. The full InChI is InChI=1S/C37H52BrCl2N3O7.C29H37Cl2N3O7.C8H16Br2.CH2O3.2K.H/c1-26-15-17-41-32(20-26)43(36(47)50-37(2,3)4)18-12-10-14-33(45)42-25-29(44)21-27(24-34(46)48-5)28-22-30(39)35(31(40)23-28)49-19-13-9-7-6-8-11-16-38;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;9-7-5-3-1-2-4-6-8-10;2-1-4-3;;;/h15,17,20,22-23,27H,6-14,16,18-19,21,24-25H2,1-5H3,(H,42,45);9-10,12,14-15,19,38H,6-8,11,13,16-17H2,1-5H3,(H,33,36);1-8H2;1,3H;;;/q;;;;2*+1;-1/p-1.

What are the key properties of dipotassium;1,8-dibromooctane;hydride;methyl 3-[4-(8-bromooctoxy)-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;1,8-dibromooctane;hydride;methyl 3-[4-(8-bromooctoxy)-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 1824.43 g/mol, XLogP of 11.55, 43 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for dipotassium;1,8-dibromooctane;hydride;methyl 3-[4-(8-bromooctoxy)-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 157148755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).