4-[[4-[[3-[3-[[4-[(3-carboxypropylamino)methyl]-2-chloro-5-[[5-(methylamino)-3-pyridinyl]methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]butanoic acid

C52H54Cl2N6O8 — CID 167160118

About 4-[[4-[[3-[3-[[4-[(3-carboxypropylamino)methyl]-2-chloro-5-[[5-(methylamino)-3-pyridinyl]methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]butanoic acid

4-[[4-[[3-[3-[[4-[(3-carboxypropylamino)methyl]-2-chloro-5-[[5-(methylamino)-3-pyridinyl]methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]butanoic acid (PubChem CID 167160118) has the molecular formula C52H54Cl2N6O8 and a molecular weight of 961.94 g/mol. Its IUPAC name is 4-[[4-[[3-[3-[[4-[(3-carboxypropylamino)methyl]-2-chloro-5-[[5-(methylamino)-3-pyridinyl]methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]butanoic acid.

Molecular Properties

• Compound Name: 4-[[4-[[3-[3-[[4-[(3-carboxypropylamino)methyl]-2-chloro-5-[[5-(methylamino)-3-pyridinyl]methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]butanoic acid
• PubChem CID: 167160118
• Molecular Formula: C52H54Cl2N6O8
• Molecular Weight: 961.94 g/mol
• Exact Mass: 960.34
• IUPAC Name: 4-[[4-[[3-[3-[[4-[(3-carboxypropylamino)methyl]-2-chloro-5-[[5-(methylamino)-3-pyridinyl]methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]butanoic acid
• SMILES: CNc1cncc(COc2cc(OCc3cccc(-c4cccc(COc5cc(OCc6cncc(C#N)c6)c(CNCCCC(=O)O)cc5Cl)c4C)c3C)c(Cl)cc2CNCCCC(=O)O)c1
• InChI: InChI=1S/C52H54Cl2N6O8/c1-33-38(31-67-49-20-47(65-29-36-16-35(22-55)23-59-24-36)40(18-45(49)53)26-57-14-6-12-51(61)62)8-4-10-43(33)44-11-5-9-39(34(44)2)32-68-50-21-48(66-30-37-17-42(56-3)28-60-25-37)41(19-46(50)54)27-58-15-7-13-52(63)64/h4-5,8-11,16-21,23-25,28,56-58H,6-7,12-15,26-27,29-32H2,1-3H3,(H,61,62)(H,63,64)
• InChIKey: ZUKQWVRQRUWHEW-UHFFFAOYSA-N
• XLogP: 10.21
• TPSA: 197.18 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 26
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	961.94
LogP ≤ 5	10.21
H-Bond Donors ≤ 5	5
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-[[4-[[3-[3-[[4-[(3-carboxypropylamino)methyl]-2-chloro-5-[[5-(methylamino)-3-pyridinyl]methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]butanoic acid?

The IUPAC name of 4-[[4-[[3-[3-[[4-[(3-carboxypropylamino)methyl]-2-chloro-5-[[5-(methylamino)-3-pyridinyl]methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]butanoic acid (CID 167160118) is 4-[[4-[[3-[3-[[4-[(3-carboxypropylamino)methyl]-2-chloro-5-[[5-(methylamino)-3-pyridinyl]methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]butanoic acid.

What is the SMILES notation for 4-[[4-[[3-[3-[[4-[(3-carboxypropylamino)methyl]-2-chloro-5-[[5-(methylamino)-3-pyridinyl]methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]butanoic acid?

The canonical SMILES for 4-[[4-[[3-[3-[[4-[(3-carboxypropylamino)methyl]-2-chloro-5-[[5-(methylamino)-3-pyridinyl]methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]butanoic acid is CNc1cncc(COc2cc(OCc3cccc(-c4cccc(COc5cc(OCc6cncc(C#N)c6)c(CNCCCC(=O)O)cc5Cl)c4C)c3C)c(Cl)cc2CNCCCC(=O)O)c1.

What is the InChIKey of 4-[[4-[[3-[3-[[4-[(3-carboxypropylamino)methyl]-2-chloro-5-[[5-(methylamino)-3-pyridinyl]methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]butanoic acid?

The InChIKey is ZUKQWVRQRUWHEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H54Cl2N6O8/c1-33-38(31-67-49-20-47(65-29-36-16-35(22-55)23-59-24-36)40(18-45(49)53)26-57-14-6-12-51(61)62)8-4-10-43(33)44-11-5-9-39(34(44)2)32-68-50-21-48(66-30-37-17-42(56-3)28-60-25-37)41(19-46(50)54)27-58-15-7-13-52(63)64/h4-5,8-11,16-21,23-25,28,56-58H,6-7,12-15,26-27,29-32H2,1-3H3,(H,61,62)(H,63,64).

What are the key properties of 4-[[4-[[3-[3-[[4-[(3-carboxypropylamino)methyl]-2-chloro-5-[[5-(methylamino)-3-pyridinyl]methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]butanoic acid?

4-[[4-[[3-[3-[[4-[(3-carboxypropylamino)methyl]-2-chloro-5-[[5-(methylamino)-3-pyridinyl]methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]butanoic acid has a molecular weight of 961.94 g/mol, XLogP of 10.21, 26 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[[3-[3-[[4-[(3-carboxypropylamino)methyl]-2-chloro-5-[[5-(methylamino)-3-pyridinyl]methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]butanoic acid is sourced from PubChem (CID 167160118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).