(2R)-2-[[5-chloro-4-[[3-[2-chloro-3-[3-[3-(dimethylamino)azetidin-1-yl]propoxy]phenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid

C40H45Cl2N5O6 — CID 129020156

About (2R)-2-[[5-chloro-4-[[3-[2-chloro-3-[3-[3-(dimethylamino)azetidin-1-yl]propoxy]phenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid

(2R)-2-[[5-chloro-4-[[3-[2-chloro-3-[3-[3-(dimethylamino)azetidin-1-yl]propoxy]phenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid (PubChem CID 129020156) has the molecular formula C40H45Cl2N5O6 and a molecular weight of 762.74 g/mol. Its IUPAC name is (2R)-2-[[5-chloro-4-[[3-[2-chloro-3-[3-[3-(dimethylamino)azetidin-1-yl]propoxy]phenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[5-chloro-4-[[3-[2-chloro-3-[3-[3-(dimethylamino)azetidin-1-yl]propoxy]phenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
• PubChem CID: 129020156
• Molecular Formula: C40H45Cl2N5O6
• Molecular Weight: 762.74 g/mol
• Exact Mass: 761.27
• IUPAC Name: (2R)-2-[[5-chloro-4-[[3-[2-chloro-3-[3-[3-(dimethylamino)azetidin-1-yl]propoxy]phenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
• SMILES: Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CN[C@](C)(CO)C(=O)O)cc2Cl)cccc1-c1cccc(OCCCN2CC(N(C)C)C2)c1Cl
• InChI: InChI=1S/C40H45Cl2N5O6/c1-26-29(8-5-9-32(26)33-10-6-11-35(38(33)42)51-13-7-12-47-21-31(22-47)46(3)4)24-53-37-16-36(52-23-28-14-27(17-43)18-44-19-28)30(15-34(37)41)20-45-40(2,25-48)39(49)50/h5-6,8-11,14-16,18-19,31,45,48H,7,12-13,20-25H2,1-4H3,(H,49,50)/t40-/m1/s1
• InChIKey: UWDMCMSYOSZLJU-RRHRGVEJSA-N
• XLogP: 6.33
• TPSA: 140.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.74
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	3
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 (2R)-2-[[5-chloro-4-[[3-[2-chloro-3-[3-[3-(dimethylamino)azetidin-1-yl]propoxy]phenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid?

The IUPAC name of (2R)-2-[[5-chloro-4-[[3-[2-chloro-3-[3-[3-(dimethylamino)azetidin-1-yl]propoxy]phenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid (CID 129020156) is (2R)-2-[[5-chloro-4-[[3-[2-chloro-3-[3-[3-(dimethylamino)azetidin-1-yl]propoxy]phenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid.

What is the SMILES notation for (2R)-2-[[5-chloro-4-[[3-[2-chloro-3-[3-[3-(dimethylamino)azetidin-1-yl]propoxy]phenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid?

The canonical SMILES for (2R)-2-[[5-chloro-4-[[3-[2-chloro-3-[3-[3-(dimethylamino)azetidin-1-yl]propoxy]phenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid is Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CN[C@](C)(CO)C(=O)O)cc2Cl)cccc1-c1cccc(OCCCN2CC(N(C)C)C2)c1Cl.

What is the InChIKey of (2R)-2-[[5-chloro-4-[[3-[2-chloro-3-[3-[3-(dimethylamino)azetidin-1-yl]propoxy]phenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid?

The InChIKey is UWDMCMSYOSZLJU-RRHRGVEJSA-N. The full InChI is InChI=1S/C40H45Cl2N5O6/c1-26-29(8-5-9-32(26)33-10-6-11-35(38(33)42)51-13-7-12-47-21-31(22-47)46(3)4)24-53-37-16-36(52-23-28-14-27(17-43)18-44-19-28)30(15-34(37)41)20-45-40(2,25-48)39(49)50/h5-6,8-11,14-16,18-19,31,45,48H,7,12-13,20-25H2,1-4H3,(H,49,50)/t40-/m1/s1.

What are the key properties of (2R)-2-[[5-chloro-4-[[3-[2-chloro-3-[3-[3-(dimethylamino)azetidin-1-yl]propoxy]phenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid?

(2R)-2-[[5-chloro-4-[[3-[2-chloro-3-[3-[3-(dimethylamino)azetidin-1-yl]propoxy]phenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid has a molecular weight of 762.74 g/mol, XLogP of 6.33, 18 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[5-chloro-4-[[3-[2-chloro-3-[3-[3-(dimethylamino)azetidin-1-yl]propoxy]phenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 129020156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).