2-[[5-chloro-4-[[3-[2-chloro-3-[4-[(dimethylamino)methyl]phenyl]-5-fluorophenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid

C41H39Cl2FN4O5 — CID 167160328

About 2-[[5-chloro-4-[[3-[2-chloro-3-[4-[(dimethylamino)methyl]phenyl]-5-fluorophenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid

2-[[5-chloro-4-[[3-[2-chloro-3-[4-[(dimethylamino)methyl]phenyl]-5-fluorophenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid (PubChem CID 167160328) has the molecular formula C41H39Cl2FN4O5 and a molecular weight of 757.69 g/mol. Its IUPAC name is 2-[[5-chloro-4-[[3-[2-chloro-3-[4-[(dimethylamino)methyl]phenyl]-5-fluorophenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[5-chloro-4-[[3-[2-chloro-3-[4-[(dimethylamino)methyl]phenyl]-5-fluorophenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
• PubChem CID: 167160328
• Molecular Formula: C41H39Cl2FN4O5
• Molecular Weight: 757.69 g/mol
• Exact Mass: 756.23
• IUPAC Name: 2-[[5-chloro-4-[[3-[2-chloro-3-[4-[(dimethylamino)methyl]phenyl]-5-fluorophenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
• SMILES: Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CNC(C)(CO)C(=O)O)cc2Cl)cccc1-c1cc(F)cc(-c2ccc(CN(C)C)cc2)c1Cl
• InChI: InChI=1S/C41H39Cl2FN4O5/c1-25-30(6-5-7-33(25)35-15-32(44)14-34(39(35)43)29-10-8-26(9-11-29)21-48(3)4)23-53-38-16-37(52-22-28-12-27(17-45)18-46-19-28)31(13-36(38)42)20-47-41(2,24-49)40(50)51/h5-16,18-19,47,49H,20-24H2,1-4H3,(H,50,51)
• InChIKey: UTIUUFTYFRFWAM-UHFFFAOYSA-N
• XLogP: 8.19
• TPSA: 127.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.69
LogP ≤ 5	8.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-4-[[3-[2-chloro-3-[4-[(dimethylamino)methyl]phenyl]-5-fluorophenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid?

The IUPAC name of 2-[[5-chloro-4-[[3-[2-chloro-3-[4-[(dimethylamino)methyl]phenyl]-5-fluorophenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid (CID 167160328) is 2-[[5-chloro-4-[[3-[2-chloro-3-[4-[(dimethylamino)methyl]phenyl]-5-fluorophenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid.

What is the SMILES notation for 2-[[5-chloro-4-[[3-[2-chloro-3-[4-[(dimethylamino)methyl]phenyl]-5-fluorophenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid?

The canonical SMILES for 2-[[5-chloro-4-[[3-[2-chloro-3-[4-[(dimethylamino)methyl]phenyl]-5-fluorophenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid is Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CNC(C)(CO)C(=O)O)cc2Cl)cccc1-c1cc(F)cc(-c2ccc(CN(C)C)cc2)c1Cl.

What is the InChIKey of 2-[[5-chloro-4-[[3-[2-chloro-3-[4-[(dimethylamino)methyl]phenyl]-5-fluorophenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid?

The InChIKey is UTIUUFTYFRFWAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H39Cl2FN4O5/c1-25-30(6-5-7-33(25)35-15-32(44)14-34(39(35)43)29-10-8-26(9-11-29)21-48(3)4)23-53-38-16-37(52-22-28-12-27(17-45)18-46-19-28)31(13-36(38)42)20-47-41(2,24-49)40(50)51/h5-16,18-19,47,49H,20-24H2,1-4H3,(H,50,51).

What are the key properties of 2-[[5-chloro-4-[[3-[2-chloro-3-[4-[(dimethylamino)methyl]phenyl]-5-fluorophenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid?

2-[[5-chloro-4-[[3-[2-chloro-3-[4-[(dimethylamino)methyl]phenyl]-5-fluorophenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid has a molecular weight of 757.69 g/mol, XLogP of 8.19, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-chloro-4-[[3-[2-chloro-3-[4-[(dimethylamino)methyl]phenyl]-5-fluorophenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 167160328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).