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

C44H52Br2N4O8 — CID 167159952

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

4-[[5-bromo-6-[[3-[3-[[3-bromo-5-[(3-carboxypropylamino)methyl]-6-(cyclopropylmethoxy)-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(cyclopropylmethoxy)-3-pyridinyl]methylamino]butanoic acid (PubChem CID 167159952) has the molecular formula C44H52Br2N4O8 and a molecular weight of 924.73 g/mol. Its IUPAC name is 4-[[5-bromo-6-[[3-[3-[[3-bromo-5-[(3-carboxypropylamino)methyl]-6-(cyclopropylmethoxy)-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(cyclopropylmethoxy)-3-pyridinyl]methylamino]butanoic acid.

Molecular Properties

• Compound Name: 4-[[5-bromo-6-[[3-[3-[[3-bromo-5-[(3-carboxypropylamino)methyl]-6-(cyclopropylmethoxy)-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(cyclopropylmethoxy)-3-pyridinyl]methylamino]butanoic acid
• PubChem CID: 167159952
• Molecular Formula: C44H52Br2N4O8
• Molecular Weight: 924.73 g/mol
• Exact Mass: 922.22
• IUPAC Name: 4-[[5-bromo-6-[[3-[3-[[3-bromo-5-[(3-carboxypropylamino)methyl]-6-(cyclopropylmethoxy)-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(cyclopropylmethoxy)-3-pyridinyl]methylamino]butanoic acid
• SMILES: Cc1c(COc2nc(OCC3CC3)c(CNCCCC(=O)O)cc2Br)cccc1-c1cccc(COc2nc(OCC3CC3)c(CNCCCC(=O)O)cc2Br)c1C
• InChI: InChI=1S/C44H52Br2N4O8/c1-27-31(25-57-43-37(45)19-33(21-47-17-5-11-39(51)52)41(49-43)55-23-29-13-14-29)7-3-9-35(27)36-10-4-8-32(28(36)2)26-58-44-38(46)20-34(22-48-18-6-12-40(53)54)42(50-44)56-24-30-15-16-30/h3-4,7-10,19-20,29-30,47-48H,5-6,11-18,21-26H2,1-2H3,(H,51,52)(H,53,54)
• InChIKey: FJAKCAREDXZTEC-UHFFFAOYSA-N
• XLogP: 8.93
• TPSA: 161.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 25
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	924.73
LogP ≤ 5	8.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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-(cyclopropylmethoxy)-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(cyclopropylmethoxy)-3-pyridinyl]methylamino]butanoic acid?

The IUPAC name of 4-[[5-bromo-6-[[3-[3-[[3-bromo-5-[(3-carboxypropylamino)methyl]-6-(cyclopropylmethoxy)-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(cyclopropylmethoxy)-3-pyridinyl]methylamino]butanoic acid (CID 167159952) is 4-[[5-bromo-6-[[3-[3-[[3-bromo-5-[(3-carboxypropylamino)methyl]-6-(cyclopropylmethoxy)-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(cyclopropylmethoxy)-3-pyridinyl]methylamino]butanoic acid.

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

The canonical SMILES for 4-[[5-bromo-6-[[3-[3-[[3-bromo-5-[(3-carboxypropylamino)methyl]-6-(cyclopropylmethoxy)-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(cyclopropylmethoxy)-3-pyridinyl]methylamino]butanoic acid is Cc1c(COc2nc(OCC3CC3)c(CNCCCC(=O)O)cc2Br)cccc1-c1cccc(COc2nc(OCC3CC3)c(CNCCCC(=O)O)cc2Br)c1C.

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

The InChIKey is FJAKCAREDXZTEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H52Br2N4O8/c1-27-31(25-57-43-37(45)19-33(21-47-17-5-11-39(51)52)41(49-43)55-23-29-13-14-29)7-3-9-35(27)36-10-4-8-32(28(36)2)26-58-44-38(46)20-34(22-48-18-6-12-40(53)54)42(50-44)56-24-30-15-16-30/h3-4,7-10,19-20,29-30,47-48H,5-6,11-18,21-26H2,1-2H3,(H,51,52)(H,53,54).

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

4-[[5-bromo-6-[[3-[3-[[3-bromo-5-[(3-carboxypropylamino)methyl]-6-(cyclopropylmethoxy)-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(cyclopropylmethoxy)-3-pyridinyl]methylamino]butanoic acid has a molecular weight of 924.73 g/mol, XLogP of 8.93, 25 rotatable bonds, 4 hydrogen bond donors, and 10 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-(cyclopropylmethoxy)-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(cyclopropylmethoxy)-3-pyridinyl]methylamino]butanoic acid is sourced from PubChem (CID 167159952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).