bis(3-(3,5-dichlorophenyl)-6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoic acid);6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxo-3-(4-phenylphenyl)hexanoic acid;6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxo-3-[3-(trifluoromethoxy)phenyl]hexanoic acid;3-(3-nitrophenyl)-5-oxo-6-(5-pyridin-2-ylpentanoylamino)hexanoic acid;5-oxo-3-(4-phenylphenyl)-6-[5-(pyridin-2-ylamino)pentanoylamino]hexanoic acid

C149H170Cl4F3N17O27 — CID 161256677

About bis(3-(3,5-dichlorophenyl)-6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoic acid);6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxo-3-(4-phenylphenyl)hexanoic acid;6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxo-3-[3-(trifluoromethoxy)phenyl]hexanoic acid;3-(3-nitrophenyl)-5-oxo-6-(5-pyridin-2-ylpentanoylamino)hexanoic acid;5-oxo-3-(4-phenylphenyl)-6-[5-(pyridin-2-ylamino)pentanoylamino]hexanoic acid

bis(3-(3,5-dichlorophenyl)-6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoic acid);6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxo-3-(4-phenylphenyl)hexanoic acid;6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxo-3-[3-(trifluoromethoxy)phenyl]hexanoic acid;3-(3-nitrophenyl)-5-oxo-6-(5-pyridin-2-ylpentanoylamino)hexanoic acid;5-oxo-3-(4-phenylphenyl)-6-[5-(pyridin-2-ylamino)pentanoylamino]hexanoic acid (PubChem CID 161256677) has the molecular formula C149H170Cl4F3N17O27 and a molecular weight of 2829.90 g/mol. Its IUPAC name is bis(3-(3,5-dichlorophenyl)-6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoic acid);6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxo-3-(4-phenylphenyl)hexanoic acid;6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxo-3-[3-(trifluoromethoxy)phenyl]hexanoic acid;3-(3-nitrophenyl)-5-oxo-6-(5-pyridin-2-ylpentanoylamino)hexanoic acid;5-oxo-3-(4-phenylphenyl)-6-[5-(pyridin-2-ylamino)pentanoylamino]hexanoic acid.

Molecular Properties

• Compound Name: bis(3-(3,5-dichlorophenyl)-6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoic acid);6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxo-3-(4-phenylphenyl)hexanoic acid;6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxo-3-[3-(trifluoromethoxy)phenyl]hexanoic acid;3-(3-nitrophenyl)-5-oxo-6-(5-pyridin-2-ylpentanoylamino)hexanoic acid;5-oxo-3-(4-phenylphenyl)-6-[5-(pyridin-2-ylamino)pentanoylamino]hexanoic acid
• PubChem CID: 161256677
• Molecular Formula: C149H170Cl4F3N17O27
• Molecular Weight: 2829.90 g/mol
• Exact Mass: 2826.12
• IUPAC Name: bis(3-(3,5-dichlorophenyl)-6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoic acid);6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxo-3-(4-phenylphenyl)hexanoic acid;6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxo-3-[3-(trifluoromethoxy)phenyl]hexanoic acid;3-(3-nitrophenyl)-5-oxo-6-(5-pyridin-2-ylpentanoylamino)hexanoic acid;5-oxo-3-(4-phenylphenyl)-6-[5-(pyridin-2-ylamino)pentanoylamino]hexanoic acid
• SMILES: Cc1ccnc(CCCCC(=O)NCC(=O)CC(CC(=O)O)c2cccc(OC(F)(F)F)c2)c1.Cc1ccnc(NCCCCC(=O)NCC(=O)CC(CC(=O)O)c2cc(Cl)cc(Cl)c2)c1.Cc1ccnc(NCCCCC(=O)NCC(=O)CC(CC(=O)O)c2cc(Cl)cc(Cl)c2)c1.Cc1ccnc(NCCCCC(=O)NCC(=O)CC(CC(=O)O)c2ccc(-c3ccccc3)cc2)c1.O=C(O)CC(CC(=O)CNC(=O)CCCCNc1ccccn1)c1ccc(-c2ccccc2)cc1.O=C(O)CC(CC(=O)CNC(=O)CCCCc1ccccn1)c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C29H33N3O4.C28H31N3O4.C24H27F3N2O5.2C23H27Cl2N3O4.C22H25N3O6/c1-21-14-16-31-27(17-21)30-15-6-5-9-28(34)32-20-26(33)18-25(19-29(35)36)24-12-10-23(11-13-24)22-7-3-2-4-8-22;32-25(20-31-27(33)11-5-7-17-30-26-10-4-6-16-29-26)18-24(19-28(34)35)23-14-12-22(13-15-23)21-8-2-1-3-9-21;1-16-9-10-28-19(11-16)6-2-3-8-22(31)29-15-20(30)12-18(14-23(32)33)17-5-4-7-21(13-17)34-24(25,26)27;2*1-15-5-7-27-21(8-15)26-6-3-2-4-22(30)28-14-20(29)11-17(12-23(31)32)16-9-18(24)13-19(25)10-16;26-20(15-24-21(27)10-2-1-7-18-8-3-4-11-23-18)13-17(14-22(28)29)16-6-5-9-19(12-16)25(30)31/h2-4,7-8,10-14,16-17,25H,5-6,9,15,18-20H2,1H3,(H,30,31)(H,32,34)(H,35,36);1-4,6,8-10,12-16,24H,5,7,11,17-20H2,(H,29,30)(H,31,33)(H,34,35);4-5,7,9-11,13,18H,2-3,6,8,12,14-15H2,1H3,(H,29,31)(H,32,33);2*5,7-10,13,17H,2-4,6,11-12,14H2,1H3,(H,26,27)(H,28,30)(H,31,32);3-6,8-9,11-12,17H,1-2,7,10,13-15H2,(H,24,27)(H,28,29)
• InChIKey: VBZYCVPFWCMVCP-UHFFFAOYSA-N
• XLogP: 26.24
• TPSA: 678.65 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 31
• Rotatable Bonds: 80
• Heavy Atoms: 200
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2829.90
LogP ≤ 5	26.24
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(3-(3,5-dichlorophenyl)-6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoic acid);6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxo-3-(4-phenylphenyl)hexanoic acid;6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxo-3-[3-(trifluoromethoxy)phenyl]hexanoic acid;3-(3-nitrophenyl)-5-oxo-6-(5-pyridin-2-ylpentanoylamino)hexanoic acid;5-oxo-3-(4-phenylphenyl)-6-[5-(pyridin-2-ylamino)pentanoylamino]hexanoic acid?

The IUPAC name of bis(3-(3,5-dichlorophenyl)-6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoic acid);6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxo-3-(4-phenylphenyl)hexanoic acid;6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxo-3-[3-(trifluoromethoxy)phenyl]hexanoic acid;3-(3-nitrophenyl)-5-oxo-6-(5-pyridin-2-ylpentanoylamino)hexanoic acid;5-oxo-3-(4-phenylphenyl)-6-[5-(pyridin-2-ylamino)pentanoylamino]hexanoic acid (CID 161256677) is bis(3-(3,5-dichlorophenyl)-6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoic acid);6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxo-3-(4-phenylphenyl)hexanoic acid;6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxo-3-[3-(trifluoromethoxy)phenyl]hexanoic acid;3-(3-nitrophenyl)-5-oxo-6-(5-pyridin-2-ylpentanoylamino)hexanoic acid;5-oxo-3-(4-phenylphenyl)-6-[5-(pyridin-2-ylamino)pentanoylamino]hexanoic acid.

What is the SMILES notation for bis(3-(3,5-dichlorophenyl)-6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoic acid);6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxo-3-(4-phenylphenyl)hexanoic acid;6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxo-3-[3-(trifluoromethoxy)phenyl]hexanoic acid;3-(3-nitrophenyl)-5-oxo-6-(5-pyridin-2-ylpentanoylamino)hexanoic acid;5-oxo-3-(4-phenylphenyl)-6-[5-(pyridin-2-ylamino)pentanoylamino]hexanoic acid?

The canonical SMILES for bis(3-(3,5-dichlorophenyl)-6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoic acid);6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxo-3-(4-phenylphenyl)hexanoic acid;6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxo-3-[3-(trifluoromethoxy)phenyl]hexanoic acid;3-(3-nitrophenyl)-5-oxo-6-(5-pyridin-2-ylpentanoylamino)hexanoic acid;5-oxo-3-(4-phenylphenyl)-6-[5-(pyridin-2-ylamino)pentanoylamino]hexanoic acid is Cc1ccnc(CCCCC(=O)NCC(=O)CC(CC(=O)O)c2cccc(OC(F)(F)F)c2)c1.Cc1ccnc(NCCCCC(=O)NCC(=O)CC(CC(=O)O)c2cc(Cl)cc(Cl)c2)c1.Cc1ccnc(NCCCCC(=O)NCC(=O)CC(CC(=O)O)c2cc(Cl)cc(Cl)c2)c1.Cc1ccnc(NCCCCC(=O)NCC(=O)CC(CC(=O)O)c2ccc(-c3ccccc3)cc2)c1.O=C(O)CC(CC(=O)CNC(=O)CCCCNc1ccccn1)c1ccc(-c2ccccc2)cc1.O=C(O)CC(CC(=O)CNC(=O)CCCCc1ccccn1)c1cccc([N+](=O)[O-])c1.

What is the InChIKey of bis(3-(3,5-dichlorophenyl)-6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoic acid);6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxo-3-(4-phenylphenyl)hexanoic acid;6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxo-3-[3-(trifluoromethoxy)phenyl]hexanoic acid;3-(3-nitrophenyl)-5-oxo-6-(5-pyridin-2-ylpentanoylamino)hexanoic acid;5-oxo-3-(4-phenylphenyl)-6-[5-(pyridin-2-ylamino)pentanoylamino]hexanoic acid?

The InChIKey is VBZYCVPFWCMVCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O4.C28H31N3O4.C24H27F3N2O5.2C23H27Cl2N3O4.C22H25N3O6/c1-21-14-16-31-27(17-21)30-15-6-5-9-28(34)32-20-26(33)18-25(19-29(35)36)24-12-10-23(11-13-24)22-7-3-2-4-8-22;32-25(20-31-27(33)11-5-7-17-30-26-10-4-6-16-29-26)18-24(19-28(34)35)23-14-12-22(13-15-23)21-8-2-1-3-9-21;1-16-9-10-28-19(11-16)6-2-3-8-22(31)29-15-20(30)12-18(14-23(32)33)17-5-4-7-21(13-17)34-24(25,26)27;2*1-15-5-7-27-21(8-15)26-6-3-2-4-22(30)28-14-20(29)11-17(12-23(31)32)16-9-18(24)13-19(25)10-16;26-20(15-24-21(27)10-2-1-7-18-8-3-4-11-23-18)13-17(14-22(28)29)16-6-5-9-19(12-16)25(30)31/h2-4,7-8,10-14,16-17,25H,5-6,9,15,18-20H2,1H3,(H,30,31)(H,32,34)(H,35,36);1-4,6,8-10,12-16,24H,5,7,11,17-20H2,(H,29,30)(H,31,33)(H,34,35);4-5,7,9-11,13,18H,2-3,6,8,12,14-15H2,1H3,(H,29,31)(H,32,33);2*5,7-10,13,17H,2-4,6,11-12,14H2,1H3,(H,26,27)(H,28,30)(H,31,32);3-6,8-9,11-12,17H,1-2,7,10,13-15H2,(H,24,27)(H,28,29).

What are the key properties of bis(3-(3,5-dichlorophenyl)-6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoic acid);6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxo-3-(4-phenylphenyl)hexanoic acid;6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxo-3-[3-(trifluoromethoxy)phenyl]hexanoic acid;3-(3-nitrophenyl)-5-oxo-6-(5-pyridin-2-ylpentanoylamino)hexanoic acid;5-oxo-3-(4-phenylphenyl)-6-[5-(pyridin-2-ylamino)pentanoylamino]hexanoic acid?

bis(3-(3,5-dichlorophenyl)-6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoic acid);6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxo-3-(4-phenylphenyl)hexanoic acid;6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxo-3-[3-(trifluoromethoxy)phenyl]hexanoic acid;3-(3-nitrophenyl)-5-oxo-6-(5-pyridin-2-ylpentanoylamino)hexanoic acid;5-oxo-3-(4-phenylphenyl)-6-[5-(pyridin-2-ylamino)pentanoylamino]hexanoic acid has a molecular weight of 2829.90 g/mol, XLogP of 26.24, 80 rotatable bonds, 16 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for bis(3-(3,5-dichlorophenyl)-6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoic acid);6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxo-3-(4-phenylphenyl)hexanoic acid;6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxo-3-[3-(trifluoromethoxy)phenyl]hexanoic acid;3-(3-nitrophenyl)-5-oxo-6-(5-pyridin-2-ylpentanoylamino)hexanoic acid;5-oxo-3-(4-phenylphenyl)-6-[5-(pyridin-2-ylamino)pentanoylamino]hexanoic acid is sourced from PubChem (CID 161256677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).