4-[[6-[[3-[3-[[5-[(3-carboxypropylamino)methyl]-3-chloro-6-[(1-methylpyrazol-4-yl)methoxy]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(1-methylpyrazol-4-yl)methoxy]-3-pyridinyl]methylamino]butanoic acid

C46H52Cl2N8O8 — CID 166802783

About 4-[[6-[[3-[3-[[5-[(3-carboxypropylamino)methyl]-3-chloro-6-[(1-methylpyrazol-4-yl)methoxy]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(1-methylpyrazol-4-yl)methoxy]-3-pyridinyl]methylamino]butanoic acid

4-[[6-[[3-[3-[[5-[(3-carboxypropylamino)methyl]-3-chloro-6-[(1-methylpyrazol-4-yl)methoxy]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(1-methylpyrazol-4-yl)methoxy]-3-pyridinyl]methylamino]butanoic acid (PubChem CID 166802783) has the molecular formula C46H52Cl2N8O8 and a molecular weight of 915.88 g/mol. Its IUPAC name is 4-[[6-[[3-[3-[[5-[(3-carboxypropylamino)methyl]-3-chloro-6-[(1-methylpyrazol-4-yl)methoxy]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(1-methylpyrazol-4-yl)methoxy]-3-pyridinyl]methylamino]butanoic acid.

Molecular Properties

• Compound Name: 4-[[6-[[3-[3-[[5-[(3-carboxypropylamino)methyl]-3-chloro-6-[(1-methylpyrazol-4-yl)methoxy]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(1-methylpyrazol-4-yl)methoxy]-3-pyridinyl]methylamino]butanoic acid
• PubChem CID: 166802783
• Molecular Formula: C46H52Cl2N8O8
• Molecular Weight: 915.88 g/mol
• Exact Mass: 914.33
• IUPAC Name: 4-[[6-[[3-[3-[[5-[(3-carboxypropylamino)methyl]-3-chloro-6-[(1-methylpyrazol-4-yl)methoxy]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(1-methylpyrazol-4-yl)methoxy]-3-pyridinyl]methylamino]butanoic acid
• SMILES: Cc1c(COc2nc(OCc3cnn(C)c3)c(CNCCCC(=O)O)cc2Cl)cccc1-c1cccc(COc2nc(OCc3cnn(C)c3)c(CNCCCC(=O)O)cc2Cl)c1C
• InChI: InChI=1S/C46H52Cl2N8O8/c1-29-33(27-63-45-39(47)17-35(21-49-15-7-13-41(57)58)43(53-45)61-25-31-19-51-55(3)23-31)9-5-11-37(29)38-12-6-10-34(30(38)2)28-64-46-40(48)18-36(22-50-16-8-14-42(59)60)44(54-46)62-26-32-20-52-56(4)24-32/h5-6,9-12,17-20,23-24,49-50H,7-8,13-16,21-22,25-28H2,1-4H3,(H,57,58)(H,59,60)
• InChIKey: YRWMMANSTBUTER-UHFFFAOYSA-N
• XLogP: 7.76
• TPSA: 197.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 25
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	915.88
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[[3-[3-[[5-[(3-carboxypropylamino)methyl]-3-chloro-6-[(1-methylpyrazol-4-yl)methoxy]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(1-methylpyrazol-4-yl)methoxy]-3-pyridinyl]methylamino]butanoic acid?

The IUPAC name of 4-[[6-[[3-[3-[[5-[(3-carboxypropylamino)methyl]-3-chloro-6-[(1-methylpyrazol-4-yl)methoxy]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(1-methylpyrazol-4-yl)methoxy]-3-pyridinyl]methylamino]butanoic acid (CID 166802783) is 4-[[6-[[3-[3-[[5-[(3-carboxypropylamino)methyl]-3-chloro-6-[(1-methylpyrazol-4-yl)methoxy]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(1-methylpyrazol-4-yl)methoxy]-3-pyridinyl]methylamino]butanoic acid.

What is the SMILES notation for 4-[[6-[[3-[3-[[5-[(3-carboxypropylamino)methyl]-3-chloro-6-[(1-methylpyrazol-4-yl)methoxy]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(1-methylpyrazol-4-yl)methoxy]-3-pyridinyl]methylamino]butanoic acid?

The canonical SMILES for 4-[[6-[[3-[3-[[5-[(3-carboxypropylamino)methyl]-3-chloro-6-[(1-methylpyrazol-4-yl)methoxy]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(1-methylpyrazol-4-yl)methoxy]-3-pyridinyl]methylamino]butanoic acid is Cc1c(COc2nc(OCc3cnn(C)c3)c(CNCCCC(=O)O)cc2Cl)cccc1-c1cccc(COc2nc(OCc3cnn(C)c3)c(CNCCCC(=O)O)cc2Cl)c1C.

What is the InChIKey of 4-[[6-[[3-[3-[[5-[(3-carboxypropylamino)methyl]-3-chloro-6-[(1-methylpyrazol-4-yl)methoxy]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(1-methylpyrazol-4-yl)methoxy]-3-pyridinyl]methylamino]butanoic acid?

The InChIKey is YRWMMANSTBUTER-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H52Cl2N8O8/c1-29-33(27-63-45-39(47)17-35(21-49-15-7-13-41(57)58)43(53-45)61-25-31-19-51-55(3)23-31)9-5-11-37(29)38-12-6-10-34(30(38)2)28-64-46-40(48)18-36(22-50-16-8-14-42(59)60)44(54-46)62-26-32-20-52-56(4)24-32/h5-6,9-12,17-20,23-24,49-50H,7-8,13-16,21-22,25-28H2,1-4H3,(H,57,58)(H,59,60).

What are the key properties of 4-[[6-[[3-[3-[[5-[(3-carboxypropylamino)methyl]-3-chloro-6-[(1-methylpyrazol-4-yl)methoxy]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(1-methylpyrazol-4-yl)methoxy]-3-pyridinyl]methylamino]butanoic acid?

4-[[6-[[3-[3-[[5-[(3-carboxypropylamino)methyl]-3-chloro-6-[(1-methylpyrazol-4-yl)methoxy]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(1-methylpyrazol-4-yl)methoxy]-3-pyridinyl]methylamino]butanoic acid has a molecular weight of 915.88 g/mol, XLogP of 7.76, 25 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-[[3-[3-[[5-[(3-carboxypropylamino)methyl]-3-chloro-6-[(1-methylpyrazol-4-yl)methoxy]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(1-methylpyrazol-4-yl)methoxy]-3-pyridinyl]methylamino]butanoic acid is sourced from PubChem (CID 166802783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).