3-[[5-chloro-4-[[3-[3-[[2-chloro-4-(hydroxymethyl)-5-[(5-methanimidoyl-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-methanimidoyl-3-pyridinyl)methoxy]phenyl]methylamino]-2-hydroxypropanoic acid

C47H45Cl2N5O8 — CID 134298903

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

3-[[5-chloro-4-[[3-[3-[[2-chloro-4-(hydroxymethyl)-5-[(5-methanimidoyl-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-methanimidoyl-3-pyridinyl)methoxy]phenyl]methylamino]-2-hydroxypropanoic acid (PubChem CID 134298903) has the molecular formula C47H45Cl2N5O8 and a molecular weight of 878.81 g/mol. Its IUPAC name is 3-[[5-chloro-4-[[3-[3-[[2-chloro-4-(hydroxymethyl)-5-[(5-methanimidoyl-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-methanimidoyl-3-pyridinyl)methoxy]phenyl]methylamino]-2-hydroxypropanoic acid.

Molecular Properties

• Compound Name: 3-[[5-chloro-4-[[3-[3-[[2-chloro-4-(hydroxymethyl)-5-[(5-methanimidoyl-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-methanimidoyl-3-pyridinyl)methoxy]phenyl]methylamino]-2-hydroxypropanoic acid
• PubChem CID: 134298903
• Molecular Formula: C47H45Cl2N5O8
• Molecular Weight: 878.81 g/mol
• Exact Mass: 877.26
• IUPAC Name: 3-[[5-chloro-4-[[3-[3-[[2-chloro-4-(hydroxymethyl)-5-[(5-methanimidoyl-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-methanimidoyl-3-pyridinyl)methoxy]phenyl]methylamino]-2-hydroxypropanoic acid
• SMILES: [H]/N=C/c1cncc(COc2cc(OCc3cccc(-c4cccc(COc5cc(OCc6cncc(/C=N/[H])c6)c(CNCC(O)C(=O)O)cc5Cl)c4C)c3C)c(Cl)cc2CO)c1
• InChI: InChI=1S/C47H45Cl2N5O8/c1-28-34(26-61-45-13-43(59-24-32-9-30(15-50)17-52-19-32)36(11-40(45)48)21-54-22-42(56)47(57)58)5-3-7-38(28)39-8-4-6-35(29(39)2)27-62-46-14-44(37(23-55)12-41(46)49)60-25-33-10-31(16-51)18-53-20-33/h3-20,42,50-51,54-56H,21-27H2,1-2H3,(H,57,58)/b50-15+,51-16+
• InChIKey: TYQPJSGTRXYKAN-QBOFDOLQSA-N
• XLogP: 8.41
• TPSA: 200.19 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	878.81
LogP ≤ 5	8.41
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[[5-chloro-4-[[3-[3-[[2-chloro-4-(hydroxymethyl)-5-[(5-methanimidoyl-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-methanimidoyl-3-pyridinyl)methoxy]phenyl]methylamino]-2-hydroxypropanoic acid (CID 134298903) is 3-[[5-chloro-4-[[3-[3-[[2-chloro-4-(hydroxymethyl)-5-[(5-methanimidoyl-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-methanimidoyl-3-pyridinyl)methoxy]phenyl]methylamino]-2-hydroxypropanoic acid.

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

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

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

The InChIKey is TYQPJSGTRXYKAN-QBOFDOLQSA-N. The full InChI is InChI=1S/C47H45Cl2N5O8/c1-28-34(26-61-45-13-43(59-24-32-9-30(15-50)17-52-19-32)36(11-40(45)48)21-54-22-42(56)47(57)58)5-3-7-38(28)39-8-4-6-35(29(39)2)27-62-46-14-44(37(23-55)12-41(46)49)60-25-33-10-31(16-51)18-53-20-33/h3-20,42,50-51,54-56H,21-27H2,1-2H3,(H,57,58)/b50-15+,51-16+.

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

3-[[5-chloro-4-[[3-[3-[[2-chloro-4-(hydroxymethyl)-5-[(5-methanimidoyl-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-methanimidoyl-3-pyridinyl)methoxy]phenyl]methylamino]-2-hydroxypropanoic acid has a molecular weight of 878.81 g/mol, XLogP of 8.41, 21 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-chloro-4-[[3-[3-[[2-chloro-4-(hydroxymethyl)-5-[(5-methanimidoyl-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-methanimidoyl-3-pyridinyl)methoxy]phenyl]methylamino]-2-hydroxypropanoic acid is sourced from PubChem (CID 134298903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).