2-benzyl-4-[4-[[3-[3-[[4-[[(2-carboxy-1-hydroxy-3-phenylpropan-2-yl)amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]-2-(hydroxymethyl)butanoic acid

C65H59Cl2N5O10 — CID 160999575

About 2-benzyl-4-[4-[[3-[3-[[4-[[(2-carboxy-1-hydroxy-3-phenylpropan-2-yl)amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]-2-(hydroxymethyl)butanoic acid

2-benzyl-4-[4-[[3-[3-[[4-[[(2-carboxy-1-hydroxy-3-phenylpropan-2-yl)amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]-2-(hydroxymethyl)butanoic acid (PubChem CID 160999575) has the molecular formula C65H59Cl2N5O10 and a molecular weight of 1141.12 g/mol. Its IUPAC name is 2-benzyl-4-[4-[[3-[3-[[4-[[(2-carboxy-1-hydroxy-3-phenylpropan-2-yl)amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]-2-(hydroxymethyl)butanoic acid.

Molecular Properties

• Compound Name: 2-benzyl-4-[4-[[3-[3-[[4-[[(2-carboxy-1-hydroxy-3-phenylpropan-2-yl)amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]-2-(hydroxymethyl)butanoic acid
• PubChem CID: 160999575
• Molecular Formula: C65H59Cl2N5O10
• Molecular Weight: 1141.12 g/mol
• Exact Mass: 1139.36
• IUPAC Name: 2-benzyl-4-[4-[[3-[3-[[4-[[(2-carboxy-1-hydroxy-3-phenylpropan-2-yl)amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]-2-(hydroxymethyl)butanoic acid
• SMILES: Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CCC(CO)(Cc3ccccc3)C(=O)O)cc2Cl)cccc1-c1cccc(COc2cc(OCc3cncc(C#N)c3)c(CNC(CO)(Cc3ccccc3)C(=O)O)cc2Cl)c1C
• InChI: InChI=1S/C65H59Cl2N5O10/c1-42-51(38-81-60-25-58(79-36-48-21-46(29-68)31-70-33-48)50(23-56(60)66)19-20-64(40-73,62(75)76)27-44-11-5-3-6-12-44)15-9-17-54(42)55-18-10-16-52(43(55)2)39-82-61-26-59(80-37-49-22-47(30-69)32-71-34-49)53(24-57(61)67)35-72-65(41-74,63(77)78)28-45-13-7-4-8-14-45/h3-18,21-26,31-34,72-74H,19-20,27-28,35-41H2,1-2H3,(H,75,76)(H,77,78)
• InChIKey: TVRNWAJIMLDZGZ-UHFFFAOYSA-N
• XLogP: 11.51
• TPSA: 237.37 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 27
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1141.12
LogP ≤ 5	11.51
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-[4-[[3-[3-[[4-[[(2-carboxy-1-hydroxy-3-phenylpropan-2-yl)amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]-2-(hydroxymethyl)butanoic acid?

The IUPAC name of 2-benzyl-4-[4-[[3-[3-[[4-[[(2-carboxy-1-hydroxy-3-phenylpropan-2-yl)amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]-2-(hydroxymethyl)butanoic acid (CID 160999575) is 2-benzyl-4-[4-[[3-[3-[[4-[[(2-carboxy-1-hydroxy-3-phenylpropan-2-yl)amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]-2-(hydroxymethyl)butanoic acid.

What is the SMILES notation for 2-benzyl-4-[4-[[3-[3-[[4-[[(2-carboxy-1-hydroxy-3-phenylpropan-2-yl)amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]-2-(hydroxymethyl)butanoic acid?

The canonical SMILES for 2-benzyl-4-[4-[[3-[3-[[4-[[(2-carboxy-1-hydroxy-3-phenylpropan-2-yl)amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]-2-(hydroxymethyl)butanoic acid is Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CCC(CO)(Cc3ccccc3)C(=O)O)cc2Cl)cccc1-c1cccc(COc2cc(OCc3cncc(C#N)c3)c(CNC(CO)(Cc3ccccc3)C(=O)O)cc2Cl)c1C.

What is the InChIKey of 2-benzyl-4-[4-[[3-[3-[[4-[[(2-carboxy-1-hydroxy-3-phenylpropan-2-yl)amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]-2-(hydroxymethyl)butanoic acid?

The InChIKey is TVRNWAJIMLDZGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H59Cl2N5O10/c1-42-51(38-81-60-25-58(79-36-48-21-46(29-68)31-70-33-48)50(23-56(60)66)19-20-64(40-73,62(75)76)27-44-11-5-3-6-12-44)15-9-17-54(42)55-18-10-16-52(43(55)2)39-82-61-26-59(80-37-49-22-47(30-69)32-71-34-49)53(24-57(61)67)35-72-65(41-74,63(77)78)28-45-13-7-4-8-14-45/h3-18,21-26,31-34,72-74H,19-20,27-28,35-41H2,1-2H3,(H,75,76)(H,77,78).

What are the key properties of 2-benzyl-4-[4-[[3-[3-[[4-[[(2-carboxy-1-hydroxy-3-phenylpropan-2-yl)amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]-2-(hydroxymethyl)butanoic acid?

2-benzyl-4-[4-[[3-[3-[[4-[[(2-carboxy-1-hydroxy-3-phenylpropan-2-yl)amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]-2-(hydroxymethyl)butanoic acid has a molecular weight of 1141.12 g/mol, XLogP of 11.51, 27 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzyl-4-[4-[[3-[3-[[4-[[(2-carboxy-1-hydroxy-3-phenylpropan-2-yl)amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]-2-(hydroxymethyl)butanoic acid is sourced from PubChem (CID 160999575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).