4-[[5-bromo-6-[[3-[3-[[3-bromo-5-[(3-carboxypropylamino)methyl]-6-(4-cyanobutoxy)-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(4-cyanobutoxy)-3-pyridinyl]methylamino]butanoic acid

C46H54Br2N6O8 — CID 167160200

About 4-[[5-bromo-6-[[3-[3-[[3-bromo-5-[(3-carboxypropylamino)methyl]-6-(4-cyanobutoxy)-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(4-cyanobutoxy)-3-pyridinyl]methylamino]butanoic acid

4-[[5-bromo-6-[[3-[3-[[3-bromo-5-[(3-carboxypropylamino)methyl]-6-(4-cyanobutoxy)-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(4-cyanobutoxy)-3-pyridinyl]methylamino]butanoic acid (PubChem CID 167160200) has the molecular formula C46H54Br2N6O8 and a molecular weight of 978.78 g/mol. Its IUPAC name is 4-[[5-bromo-6-[[3-[3-[[3-bromo-5-[(3-carboxypropylamino)methyl]-6-(4-cyanobutoxy)-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(4-cyanobutoxy)-3-pyridinyl]methylamino]butanoic acid.

Molecular Properties

• Compound Name: 4-[[5-bromo-6-[[3-[3-[[3-bromo-5-[(3-carboxypropylamino)methyl]-6-(4-cyanobutoxy)-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(4-cyanobutoxy)-3-pyridinyl]methylamino]butanoic acid
• PubChem CID: 167160200
• Molecular Formula: C46H54Br2N6O8
• Molecular Weight: 978.78 g/mol
• Exact Mass: 976.24
• IUPAC Name: 4-[[5-bromo-6-[[3-[3-[[3-bromo-5-[(3-carboxypropylamino)methyl]-6-(4-cyanobutoxy)-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(4-cyanobutoxy)-3-pyridinyl]methylamino]butanoic acid
• SMILES: Cc1c(COc2nc(OCCCCC#N)c(CNCCCC(=O)O)cc2Br)cccc1-c1cccc(COc2nc(OCCCCC#N)c(CNCCCC(=O)O)cc2Br)c1C
• InChI: InChI=1S/C46H54Br2N6O8/c1-31-33(29-61-45-39(47)25-35(27-51-21-11-17-41(55)56)43(53-45)59-23-7-3-5-19-49)13-9-15-37(31)38-16-10-14-34(32(38)2)30-62-46-40(48)26-36(28-52-22-12-18-42(57)58)44(54-46)60-24-8-4-6-20-50/h9-10,13-16,25-26,51-52H,3-8,11-12,17-18,21-24,27-30H2,1-2H3,(H,55,56)(H,57,58)
• InChIKey: VQFYWEUBIQDRMC-UHFFFAOYSA-N
• XLogP: 9.50
• TPSA: 208.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 29
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	978.78
LogP ≤ 5	9.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[5-bromo-6-[[3-[3-[[3-bromo-5-[(3-carboxypropylamino)methyl]-6-(4-cyanobutoxy)-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(4-cyanobutoxy)-3-pyridinyl]methylamino]butanoic acid?

The IUPAC name of 4-[[5-bromo-6-[[3-[3-[[3-bromo-5-[(3-carboxypropylamino)methyl]-6-(4-cyanobutoxy)-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(4-cyanobutoxy)-3-pyridinyl]methylamino]butanoic acid (CID 167160200) is 4-[[5-bromo-6-[[3-[3-[[3-bromo-5-[(3-carboxypropylamino)methyl]-6-(4-cyanobutoxy)-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(4-cyanobutoxy)-3-pyridinyl]methylamino]butanoic acid.

What is the SMILES notation for 4-[[5-bromo-6-[[3-[3-[[3-bromo-5-[(3-carboxypropylamino)methyl]-6-(4-cyanobutoxy)-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(4-cyanobutoxy)-3-pyridinyl]methylamino]butanoic acid?

The canonical SMILES for 4-[[5-bromo-6-[[3-[3-[[3-bromo-5-[(3-carboxypropylamino)methyl]-6-(4-cyanobutoxy)-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(4-cyanobutoxy)-3-pyridinyl]methylamino]butanoic acid is Cc1c(COc2nc(OCCCCC#N)c(CNCCCC(=O)O)cc2Br)cccc1-c1cccc(COc2nc(OCCCCC#N)c(CNCCCC(=O)O)cc2Br)c1C.

What is the InChIKey of 4-[[5-bromo-6-[[3-[3-[[3-bromo-5-[(3-carboxypropylamino)methyl]-6-(4-cyanobutoxy)-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(4-cyanobutoxy)-3-pyridinyl]methylamino]butanoic acid?

The InChIKey is VQFYWEUBIQDRMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H54Br2N6O8/c1-31-33(29-61-45-39(47)25-35(27-51-21-11-17-41(55)56)43(53-45)59-23-7-3-5-19-49)13-9-15-37(31)38-16-10-14-34(32(38)2)30-62-46-40(48)26-36(28-52-22-12-18-42(57)58)44(54-46)60-24-8-4-6-20-50/h9-10,13-16,25-26,51-52H,3-8,11-12,17-18,21-24,27-30H2,1-2H3,(H,55,56)(H,57,58).

What are the key properties of 4-[[5-bromo-6-[[3-[3-[[3-bromo-5-[(3-carboxypropylamino)methyl]-6-(4-cyanobutoxy)-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(4-cyanobutoxy)-3-pyridinyl]methylamino]butanoic acid?

4-[[5-bromo-6-[[3-[3-[[3-bromo-5-[(3-carboxypropylamino)methyl]-6-(4-cyanobutoxy)-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(4-cyanobutoxy)-3-pyridinyl]methylamino]butanoic acid has a molecular weight of 978.78 g/mol, XLogP of 9.50, 29 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-bromo-6-[[3-[3-[[3-bromo-5-[(3-carboxypropylamino)methyl]-6-(4-cyanobutoxy)-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(4-cyanobutoxy)-3-pyridinyl]methylamino]butanoic acid is sourced from PubChem (CID 167160200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).