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

C49H43Cl2N5O8 — CID 142298874

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

2-[[4-[[3-[3-[[4-acetyl-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxybutanoic acid (PubChem CID 142298874) has the molecular formula C49H43Cl2N5O8 and a molecular weight of 900.82 g/mol. Its IUPAC name is 2-[[4-[[3-[3-[[4-acetyl-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxybutanoic acid.

Molecular Properties

• Compound Name: 2-[[4-[[3-[3-[[4-acetyl-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxybutanoic acid
• PubChem CID: 142298874
• Molecular Formula: C49H43Cl2N5O8
• Molecular Weight: 900.82 g/mol
• Exact Mass: 899.25
• IUPAC Name: 2-[[4-[[3-[3-[[4-acetyl-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxybutanoic acid
• SMILES: CC(=O)c1cc(Cl)c(OCc2cccc(-c3cccc(COc4cc(OCc5cncc(C#N)c5)c(CNC(C(=O)O)C(C)O)cc4Cl)c3C)c2C)cc1OCc1cncc(C#N)c1
• InChI: InChI=1S/C49H43Cl2N5O8/c1-28-36(26-63-46-15-44(61-24-34-11-32(17-52)19-54-21-34)38(13-42(46)50)23-56-48(31(4)58)49(59)60)7-5-9-39(28)40-10-6-8-37(29(40)2)27-64-47-16-45(41(30(3)57)14-43(47)51)62-25-35-12-33(18-53)20-55-22-35/h5-16,19-22,31,48,56,58H,23-27H2,1-4H3,(H,59,60)
• InChIKey: QZKBKXSTFVIZEO-UHFFFAOYSA-N
• XLogP: 9.25
• TPSA: 196.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	900.82
LogP ≤ 5	9.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[3-[3-[[4-acetyl-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxybutanoic acid?

The IUPAC name of 2-[[4-[[3-[3-[[4-acetyl-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxybutanoic acid (CID 142298874) is 2-[[4-[[3-[3-[[4-acetyl-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxybutanoic acid.

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

The canonical SMILES for 2-[[4-[[3-[3-[[4-acetyl-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxybutanoic acid is CC(=O)c1cc(Cl)c(OCc2cccc(-c3cccc(COc4cc(OCc5cncc(C#N)c5)c(CNC(C(=O)O)C(C)O)cc4Cl)c3C)c2C)cc1OCc1cncc(C#N)c1.

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

The InChIKey is QZKBKXSTFVIZEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H43Cl2N5O8/c1-28-36(26-63-46-15-44(61-24-34-11-32(17-52)19-54-21-34)38(13-42(46)50)23-56-48(31(4)58)49(59)60)7-5-9-39(28)40-10-6-8-37(29(40)2)27-64-47-16-45(41(30(3)57)14-43(47)51)62-25-35-12-33(18-53)20-55-22-35/h5-16,19-22,31,48,56,58H,23-27H2,1-4H3,(H,59,60).

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

2-[[4-[[3-[3-[[4-acetyl-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxybutanoic acid has a molecular weight of 900.82 g/mol, XLogP of 9.25, 19 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[3-[3-[[4-acetyl-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 142298874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).