sodium;methyl 3-[4-(8-azidooctoxy)-3,5-dichlorophenyl]-6-[5-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoate;methyl 3-[4-(8-bromooctoxy)-3,5-dichlorophenyl]-6-[5-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoate;azide

C74H104BrCl4N12NaO14 — CID 159051139

About sodium;methyl 3-[4-(8-azidooctoxy)-3,5-dichlorophenyl]-6-[5-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoate;methyl 3-[4-(8-bromooctoxy)-3,5-dichlorophenyl]-6-[5-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoate;azide

sodium;methyl 3-[4-(8-azidooctoxy)-3,5-dichlorophenyl]-6-[5-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoate;methyl 3-[4-(8-bromooctoxy)-3,5-dichlorophenyl]-6-[5-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoate;azide (PubChem CID 159051139) has the molecular formula C74H104BrCl4N12NaO14 and a molecular weight of 1630.42 g/mol. Its IUPAC name is sodium;methyl 3-[4-(8-azidooctoxy)-3,5-dichlorophenyl]-6-[5-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoate;methyl 3-[4-(8-bromooctoxy)-3,5-dichlorophenyl]-6-[5-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoate;azide.

Molecular Properties

• Compound Name: sodium;methyl 3-[4-(8-azidooctoxy)-3,5-dichlorophenyl]-6-[5-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoate;methyl 3-[4-(8-bromooctoxy)-3,5-dichlorophenyl]-6-[5-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoate;azide
• PubChem CID: 159051139
• Molecular Formula: C74H104BrCl4N12NaO14
• Molecular Weight: 1630.42 g/mol
• Exact Mass: 1626.56
• IUPAC Name: sodium;methyl 3-[4-(8-azidooctoxy)-3,5-dichlorophenyl]-6-[5-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoate;methyl 3-[4-(8-bromooctoxy)-3,5-dichlorophenyl]-6-[5-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoate;azide
• SMILES: COC(=O)CC(CC(=O)CNC(=O)CCCCN(C(=O)OC(C)(C)C)c1cc(C)ccn1)c1cc(Cl)c(OCCCCCCCCBr)c(Cl)c1.COC(=O)CC(CC(=O)CNC(=O)CCCCN(C(=O)OC(C)(C)C)c1cc(C)ccn1)c1cc(Cl)c(OCCCCCCCCN=[N+]=[N-])c(Cl)c1.[N-]=[N+]=[N-].[Na+]
• InChI: InChI=1S/C37H52BrCl2N3O7.C37H52Cl2N6O7.N3.Na/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;1-26-15-17-41-32(20-26)45(36(49)52-37(2,3)4)18-12-10-14-33(47)42-25-29(46)21-27(24-34(48)50-5)28-22-30(38)35(31(39)23-28)51-19-13-9-7-6-8-11-16-43-44-40;1-3-2;/h15,17,20,22-23,27H,6-14,16,18-19,21,24-25H2,1-5H3,(H,42,45);15,17,20,22-23,27H,6-14,16,18-19,21,24-25H2,1-5H3,(H,42,47);;/q;;-1;+1
• InChIKey: YQEHDLPJWWIELB-UHFFFAOYSA-N
• XLogP: 16.08
• TPSA: 355.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 45
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1630.42
LogP ≤ 5	16.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;methyl 3-[4-(8-azidooctoxy)-3,5-dichlorophenyl]-6-[5-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoate;methyl 3-[4-(8-bromooctoxy)-3,5-dichlorophenyl]-6-[5-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoate;azide?

The IUPAC name of sodium;methyl 3-[4-(8-azidooctoxy)-3,5-dichlorophenyl]-6-[5-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoate;methyl 3-[4-(8-bromooctoxy)-3,5-dichlorophenyl]-6-[5-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoate;azide (CID 159051139) is sodium;methyl 3-[4-(8-azidooctoxy)-3,5-dichlorophenyl]-6-[5-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoate;methyl 3-[4-(8-bromooctoxy)-3,5-dichlorophenyl]-6-[5-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoate;azide.

What is the SMILES notation for sodium;methyl 3-[4-(8-azidooctoxy)-3,5-dichlorophenyl]-6-[5-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoate;methyl 3-[4-(8-bromooctoxy)-3,5-dichlorophenyl]-6-[5-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoate;azide?

The canonical SMILES for sodium;methyl 3-[4-(8-azidooctoxy)-3,5-dichlorophenyl]-6-[5-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoate;methyl 3-[4-(8-bromooctoxy)-3,5-dichlorophenyl]-6-[5-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoate;azide is COC(=O)CC(CC(=O)CNC(=O)CCCCN(C(=O)OC(C)(C)C)c1cc(C)ccn1)c1cc(Cl)c(OCCCCCCCCBr)c(Cl)c1.COC(=O)CC(CC(=O)CNC(=O)CCCCN(C(=O)OC(C)(C)C)c1cc(C)ccn1)c1cc(Cl)c(OCCCCCCCCN=[N+]=[N-])c(Cl)c1.[N-]=[N+]=[N-].[Na+].

What is the InChIKey of sodium;methyl 3-[4-(8-azidooctoxy)-3,5-dichlorophenyl]-6-[5-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoate;methyl 3-[4-(8-bromooctoxy)-3,5-dichlorophenyl]-6-[5-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoate;azide?

The InChIKey is YQEHDLPJWWIELB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H52BrCl2N3O7.C37H52Cl2N6O7.N3.Na/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;1-26-15-17-41-32(20-26)45(36(49)52-37(2,3)4)18-12-10-14-33(47)42-25-29(46)21-27(24-34(48)50-5)28-22-30(38)35(31(39)23-28)51-19-13-9-7-6-8-11-16-43-44-40;1-3-2;/h15,17,20,22-23,27H,6-14,16,18-19,21,24-25H2,1-5H3,(H,42,45);15,17,20,22-23,27H,6-14,16,18-19,21,24-25H2,1-5H3,(H,42,47);;/q;;-1;+1.

What are the key properties of sodium;methyl 3-[4-(8-azidooctoxy)-3,5-dichlorophenyl]-6-[5-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoate;methyl 3-[4-(8-bromooctoxy)-3,5-dichlorophenyl]-6-[5-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoate;azide?

sodium;methyl 3-[4-(8-azidooctoxy)-3,5-dichlorophenyl]-6-[5-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoate;methyl 3-[4-(8-bromooctoxy)-3,5-dichlorophenyl]-6-[5-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoate;azide has a molecular weight of 1630.42 g/mol, XLogP of 16.08, 45 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;methyl 3-[4-(8-azidooctoxy)-3,5-dichlorophenyl]-6-[5-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoate;methyl 3-[4-(8-bromooctoxy)-3,5-dichlorophenyl]-6-[5-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoate;azide is sourced from PubChem (CID 159051139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).