(2R)-2-[[5-chloro-4-[[3-[3-[[2-chloro-4-(hydroxymethyl)-5-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-methyl-3-pyridinyl)methoxy]phenyl]methylamino]-4-hydroxybutanoic acid

C49H50Cl2N4O8 — CID 134299216

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

(2R)-2-[[5-chloro-4-[[3-[3-[[2-chloro-4-(hydroxymethyl)-5-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-methyl-3-pyridinyl)methoxy]phenyl]methylamino]-4-hydroxybutanoic acid (PubChem CID 134299216) has the molecular formula C49H50Cl2N4O8 and a molecular weight of 893.86 g/mol. Its IUPAC name is (2R)-2-[[5-chloro-4-[[3-[3-[[2-chloro-4-(hydroxymethyl)-5-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-methyl-3-pyridinyl)methoxy]phenyl]methylamino]-4-hydroxybutanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[5-chloro-4-[[3-[3-[[2-chloro-4-(hydroxymethyl)-5-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-methyl-3-pyridinyl)methoxy]phenyl]methylamino]-4-hydroxybutanoic acid
• PubChem CID: 134299216
• Molecular Formula: C49H50Cl2N4O8
• Molecular Weight: 893.86 g/mol
• Exact Mass: 892.30
• IUPAC Name: (2R)-2-[[5-chloro-4-[[3-[3-[[2-chloro-4-(hydroxymethyl)-5-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-methyl-3-pyridinyl)methoxy]phenyl]methylamino]-4-hydroxybutanoic acid
• SMILES: C/N=C/c1cncc(COc2cc(OCc3cccc(-c4cccc(COc5cc(OCc6cncc(C)c6)c(CN[C@H](CCO)C(=O)O)cc5Cl)c4C)c3C)c(Cl)cc2CO)c1
• InChI: InChI=1S/C49H50Cl2N4O8/c1-30-13-34(22-53-19-30)26-60-45-17-47(42(50)15-38(45)24-55-44(11-12-56)49(58)59)62-28-36-7-5-9-40(31(36)2)41-10-6-8-37(32(41)3)29-63-48-18-46(39(25-57)16-43(48)51)61-27-35-14-33(20-52-4)21-54-23-35/h5-10,13-23,44,55-57H,11-12,24-29H2,1-4H3,(H,58,59)/b52-20+/t44-/m1/s1
• InChIKey: QZYIEAOPKQBVDI-GDCQAVLRSA-N
• XLogP: 9.16
• TPSA: 164.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	893.86
LogP ≤ 5	9.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2R)-2-[[5-chloro-4-[[3-[3-[[2-chloro-4-(hydroxymethyl)-5-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-methyl-3-pyridinyl)methoxy]phenyl]methylamino]-4-hydroxybutanoic acid (CID 134299216) is (2R)-2-[[5-chloro-4-[[3-[3-[[2-chloro-4-(hydroxymethyl)-5-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-methyl-3-pyridinyl)methoxy]phenyl]methylamino]-4-hydroxybutanoic acid.

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

The canonical SMILES for (2R)-2-[[5-chloro-4-[[3-[3-[[2-chloro-4-(hydroxymethyl)-5-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-methyl-3-pyridinyl)methoxy]phenyl]methylamino]-4-hydroxybutanoic acid is C/N=C/c1cncc(COc2cc(OCc3cccc(-c4cccc(COc5cc(OCc6cncc(C)c6)c(CN[C@H](CCO)C(=O)O)cc5Cl)c4C)c3C)c(Cl)cc2CO)c1.

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

The InChIKey is QZYIEAOPKQBVDI-GDCQAVLRSA-N. The full InChI is InChI=1S/C49H50Cl2N4O8/c1-30-13-34(22-53-19-30)26-60-45-17-47(42(50)15-38(45)24-55-44(11-12-56)49(58)59)62-28-36-7-5-9-40(31(36)2)41-10-6-8-37(32(41)3)29-63-48-18-46(39(25-57)16-43(48)51)61-27-35-14-33(20-52-4)21-54-23-35/h5-10,13-23,44,55-57H,11-12,24-29H2,1-4H3,(H,58,59)/b52-20+/t44-/m1/s1.

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

(2R)-2-[[5-chloro-4-[[3-[3-[[2-chloro-4-(hydroxymethyl)-5-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-methyl-3-pyridinyl)methoxy]phenyl]methylamino]-4-hydroxybutanoic acid has a molecular weight of 893.86 g/mol, XLogP of 9.16, 21 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[5-chloro-4-[[3-[3-[[2-chloro-4-(hydroxymethyl)-5-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-methyl-3-pyridinyl)methoxy]phenyl]methylamino]-4-hydroxybutanoic acid is sourced from PubChem (CID 134299216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).