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

C55H51Cl2N5O8 — CID 167074096

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

2-benzyl-2-[[5-chloro-4-[[3-[3-[[2-chloro-4-(hydroxymethyl)-5-[[5-[(methylideneamino)methyl]-3-pyridinyl]methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid (PubChem CID 167074096) has the molecular formula C55H51Cl2N5O8 and a molecular weight of 980.95 g/mol. Its IUPAC name is 2-benzyl-2-[[5-chloro-4-[[3-[3-[[2-chloro-4-(hydroxymethyl)-5-[[5-[(methylideneamino)methyl]-3-pyridinyl]methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: 2-benzyl-2-[[5-chloro-4-[[3-[3-[[2-chloro-4-(hydroxymethyl)-5-[[5-[(methylideneamino)methyl]-3-pyridinyl]methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid
• PubChem CID: 167074096
• Molecular Formula: C55H51Cl2N5O8
• Molecular Weight: 980.95 g/mol
• Exact Mass: 979.31
• IUPAC Name: 2-benzyl-2-[[5-chloro-4-[[3-[3-[[2-chloro-4-(hydroxymethyl)-5-[[5-[(methylideneamino)methyl]-3-pyridinyl]methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid
• SMILES: C=NCc1cncc(COc2cc(OCc3cccc(-c4cccc(COc5cc(OCc6cncc(C#N)c6)c(CNC(CO)(Cc6ccccc6)C(=O)O)cc5Cl)c4C)c3C)c(Cl)cc2CO)c1
• InChI: InChI=1S/C55H51Cl2N5O8/c1-35-42(11-7-13-46(35)47-14-8-12-43(36(47)2)33-70-53-20-51(45(29-63)18-49(53)57)68-31-41-16-39(23-59-3)25-61-27-41)32-69-52-19-50(67-30-40-15-38(22-58)24-60-26-40)44(17-48(52)56)28-62-55(34-64,54(65)66)21-37-9-5-4-6-10-37/h4-20,24-27,62-64H,3,21,23,28-34H2,1-2H3,(H,65,66)
• InChIKey: VSBLERDYFNTSIG-UHFFFAOYSA-N
• XLogP: 10.10
• TPSA: 188.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 23
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	980.95
LogP ≤ 5	10.10
H-Bond Donors ≤ 5	4
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 2-benzyl-2-[[5-chloro-4-[[3-[3-[[2-chloro-4-(hydroxymethyl)-5-[[5-[(methylideneamino)methyl]-3-pyridinyl]methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid?

The IUPAC name of 2-benzyl-2-[[5-chloro-4-[[3-[3-[[2-chloro-4-(hydroxymethyl)-5-[[5-[(methylideneamino)methyl]-3-pyridinyl]methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid (CID 167074096) is 2-benzyl-2-[[5-chloro-4-[[3-[3-[[2-chloro-4-(hydroxymethyl)-5-[[5-[(methylideneamino)methyl]-3-pyridinyl]methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid.

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

The canonical SMILES for 2-benzyl-2-[[5-chloro-4-[[3-[3-[[2-chloro-4-(hydroxymethyl)-5-[[5-[(methylideneamino)methyl]-3-pyridinyl]methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid is C=NCc1cncc(COc2cc(OCc3cccc(-c4cccc(COc5cc(OCc6cncc(C#N)c6)c(CNC(CO)(Cc6ccccc6)C(=O)O)cc5Cl)c4C)c3C)c(Cl)cc2CO)c1.

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

The InChIKey is VSBLERDYFNTSIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H51Cl2N5O8/c1-35-42(11-7-13-46(35)47-14-8-12-43(36(47)2)33-70-53-20-51(45(29-63)18-49(53)57)68-31-41-16-39(23-59-3)25-61-27-41)32-69-52-19-50(67-30-40-15-38(22-58)24-60-26-40)44(17-48(52)56)28-62-55(34-64,54(65)66)21-37-9-5-4-6-10-37/h4-20,24-27,62-64H,3,21,23,28-34H2,1-2H3,(H,65,66).

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

2-benzyl-2-[[5-chloro-4-[[3-[3-[[2-chloro-4-(hydroxymethyl)-5-[[5-[(methylideneamino)methyl]-3-pyridinyl]methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid has a molecular weight of 980.95 g/mol, XLogP of 10.10, 23 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzyl-2-[[5-chloro-4-[[3-[3-[[2-chloro-4-(hydroxymethyl)-5-[[5-[(methylideneamino)methyl]-3-pyridinyl]methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 167074096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).