4-[[6-[3-[3-[[4-[(3-carboxypropylamino)methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-2-methoxynaphthalen-1-yl]methylamino]-3-hydroxybutanoic acid

C49H49ClN4O8 — CID 167159919

About 4-[[6-[3-[3-[[4-[(3-carboxypropylamino)methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-2-methoxynaphthalen-1-yl]methylamino]-3-hydroxybutanoic acid

4-[[6-[3-[3-[[4-[(3-carboxypropylamino)methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-2-methoxynaphthalen-1-yl]methylamino]-3-hydroxybutanoic acid (PubChem CID 167159919) has the molecular formula C49H49ClN4O8 and a molecular weight of 857.40 g/mol. Its IUPAC name is 4-[[6-[3-[3-[[4-[(3-carboxypropylamino)methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-2-methoxynaphthalen-1-yl]methylamino]-3-hydroxybutanoic acid.

Molecular Properties

• Compound Name: 4-[[6-[3-[3-[[4-[(3-carboxypropylamino)methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-2-methoxynaphthalen-1-yl]methylamino]-3-hydroxybutanoic acid
• PubChem CID: 167159919
• Molecular Formula: C49H49ClN4O8
• Molecular Weight: 857.40 g/mol
• Exact Mass: 856.32
• IUPAC Name: 4-[[6-[3-[3-[[4-[(3-carboxypropylamino)methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-2-methoxynaphthalen-1-yl]methylamino]-3-hydroxybutanoic acid
• SMILES: COc1ccc2cc(-c3cccc(-c4cccc(COc5cc(OCc6cncc(C#N)c6)c(CNCCCC(=O)O)cc5Cl)c4C)c3C)ccc2c1CNCC(O)CC(=O)O
• InChI: InChI=1S/C49H49ClN4O8/c1-30-36(29-62-47-21-46(61-28-33-17-32(22-51)23-53-24-33)37(19-44(47)50)25-52-16-6-11-48(56)57)7-4-9-40(30)41-10-5-8-39(31(41)2)34-12-14-42-35(18-34)13-15-45(60-3)43(42)27-54-26-38(55)20-49(58)59/h4-5,7-10,12-15,17-19,21,23-24,38,52,54-55H,6,11,16,20,25-29H2,1-3H3,(H,56,57)(H,58,59)
• InChIKey: HBRZKRBNBOLDFZ-UHFFFAOYSA-N
• XLogP: 8.76
• TPSA: 183.26 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	857.40
LogP ≤ 5	8.76
H-Bond Donors ≤ 5	5
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-[[6-[3-[3-[[4-[(3-carboxypropylamino)methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-2-methoxynaphthalen-1-yl]methylamino]-3-hydroxybutanoic acid?

The IUPAC name of 4-[[6-[3-[3-[[4-[(3-carboxypropylamino)methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-2-methoxynaphthalen-1-yl]methylamino]-3-hydroxybutanoic acid (CID 167159919) is 4-[[6-[3-[3-[[4-[(3-carboxypropylamino)methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-2-methoxynaphthalen-1-yl]methylamino]-3-hydroxybutanoic acid.

What is the SMILES notation for 4-[[6-[3-[3-[[4-[(3-carboxypropylamino)methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-2-methoxynaphthalen-1-yl]methylamino]-3-hydroxybutanoic acid?

The canonical SMILES for 4-[[6-[3-[3-[[4-[(3-carboxypropylamino)methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-2-methoxynaphthalen-1-yl]methylamino]-3-hydroxybutanoic acid is COc1ccc2cc(-c3cccc(-c4cccc(COc5cc(OCc6cncc(C#N)c6)c(CNCCCC(=O)O)cc5Cl)c4C)c3C)ccc2c1CNCC(O)CC(=O)O.

What is the InChIKey of 4-[[6-[3-[3-[[4-[(3-carboxypropylamino)methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-2-methoxynaphthalen-1-yl]methylamino]-3-hydroxybutanoic acid?

The InChIKey is HBRZKRBNBOLDFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H49ClN4O8/c1-30-36(29-62-47-21-46(61-28-33-17-32(22-51)23-53-24-33)37(19-44(47)50)25-52-16-6-11-48(56)57)7-4-9-40(30)41-10-5-8-39(31(41)2)34-12-14-42-35(18-34)13-15-45(60-3)43(42)27-54-26-38(55)20-49(58)59/h4-5,7-10,12-15,17-19,21,23-24,38,52,54-55H,6,11,16,20,25-29H2,1-3H3,(H,56,57)(H,58,59).

What are the key properties of 4-[[6-[3-[3-[[4-[(3-carboxypropylamino)methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-2-methoxynaphthalen-1-yl]methylamino]-3-hydroxybutanoic acid?

4-[[6-[3-[3-[[4-[(3-carboxypropylamino)methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-2-methoxynaphthalen-1-yl]methylamino]-3-hydroxybutanoic acid has a molecular weight of 857.40 g/mol, XLogP of 8.76, 21 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-[3-[3-[[4-[(3-carboxypropylamino)methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-2-methoxynaphthalen-1-yl]methylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 167159919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).