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

C55H51Cl2N5O8 — CID 147323478

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

2-[[2-[[5-(2H-azirin-3-yl)-3-pyridinyl]methoxy]-5-chloro-4-[[3-[3-[[2-chloro-4-(hydroxymethyl)-5-[(5-methanimidoyl-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-2-benzyl-3-hydroxypropanoic acid (PubChem CID 147323478) has the molecular formula C55H51Cl2N5O8 and a molecular weight of 980.95 g/mol. Its IUPAC name is 2-[[2-[[5-(2H-azirin-3-yl)-3-pyridinyl]methoxy]-5-chloro-4-[[3-[3-[[2-chloro-4-(hydroxymethyl)-5-[(5-methanimidoyl-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-2-benzyl-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[5-(2H-azirin-3-yl)-3-pyridinyl]methoxy]-5-chloro-4-[[3-[3-[[2-chloro-4-(hydroxymethyl)-5-[(5-methanimidoyl-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-2-benzyl-3-hydroxypropanoic acid
• PubChem CID: 147323478
• Molecular Formula: C55H51Cl2N5O8
• Molecular Weight: 980.95 g/mol
• Exact Mass: 979.31
• IUPAC Name: 2-[[2-[[5-(2H-azirin-3-yl)-3-pyridinyl]methoxy]-5-chloro-4-[[3-[3-[[2-chloro-4-(hydroxymethyl)-5-[(5-methanimidoyl-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-2-benzyl-3-hydroxypropanoic acid
• SMILES: [H]/N=C/c1cncc(COc2cc(OCc3cccc(-c4cccc(COc5cc(OCc6cncc(C7=NC7)c6)c(CNC(CO)(Cc6ccccc6)C(=O)O)cc5Cl)c4C)c3C)c(Cl)cc2CO)c1
• InChI: InChI=1S/C55H51Cl2N5O8/c1-34-40(10-6-12-45(34)46-13-7-11-41(35(46)2)32-70-53-19-51(44(28-63)17-48(53)57)68-29-38-14-37(21-58)22-59-23-38)31-69-52-18-50(67-30-39-15-42(25-60-24-39)49-27-61-49)43(16-47(52)56)26-62-55(33-64,54(65)66)20-36-8-4-3-5-9-36/h3-19,21-25,58,62-64H,20,26-33H2,1-2H3,(H,65,66)/b58-21+
• InChIKey: DAGKWBMZEXBCBI-LNHQTPFZSA-N
• XLogP: 9.82
• TPSA: 188.70 Ų
• H-Bond Donors: 5
• 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	9.82
H-Bond Donors ≤ 5	5
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-[[2-[[5-(2H-azirin-3-yl)-3-pyridinyl]methoxy]-5-chloro-4-[[3-[3-[[2-chloro-4-(hydroxymethyl)-5-[(5-methanimidoyl-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-2-benzyl-3-hydroxypropanoic acid?

The IUPAC name of 2-[[2-[[5-(2H-azirin-3-yl)-3-pyridinyl]methoxy]-5-chloro-4-[[3-[3-[[2-chloro-4-(hydroxymethyl)-5-[(5-methanimidoyl-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-2-benzyl-3-hydroxypropanoic acid (CID 147323478) is 2-[[2-[[5-(2H-azirin-3-yl)-3-pyridinyl]methoxy]-5-chloro-4-[[3-[3-[[2-chloro-4-(hydroxymethyl)-5-[(5-methanimidoyl-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-2-benzyl-3-hydroxypropanoic acid.

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

The canonical SMILES for 2-[[2-[[5-(2H-azirin-3-yl)-3-pyridinyl]methoxy]-5-chloro-4-[[3-[3-[[2-chloro-4-(hydroxymethyl)-5-[(5-methanimidoyl-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-2-benzyl-3-hydroxypropanoic acid is [H]/N=C/c1cncc(COc2cc(OCc3cccc(-c4cccc(COc5cc(OCc6cncc(C7=NC7)c6)c(CNC(CO)(Cc6ccccc6)C(=O)O)cc5Cl)c4C)c3C)c(Cl)cc2CO)c1.

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

The InChIKey is DAGKWBMZEXBCBI-LNHQTPFZSA-N. The full InChI is InChI=1S/C55H51Cl2N5O8/c1-34-40(10-6-12-45(34)46-13-7-11-41(35(46)2)32-70-53-19-51(44(28-63)17-48(53)57)68-29-38-14-37(21-58)22-59-23-38)31-69-52-18-50(67-30-39-15-42(25-60-24-39)49-27-61-49)43(16-47(52)56)26-62-55(33-64,54(65)66)20-36-8-4-3-5-9-36/h3-19,21-25,58,62-64H,20,26-33H2,1-2H3,(H,65,66)/b58-21+.

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

2-[[2-[[5-(2H-azirin-3-yl)-3-pyridinyl]methoxy]-5-chloro-4-[[3-[3-[[2-chloro-4-(hydroxymethyl)-5-[(5-methanimidoyl-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-2-benzyl-3-hydroxypropanoic acid has a molecular weight of 980.95 g/mol, XLogP of 9.82, 23 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[5-(2H-azirin-3-yl)-3-pyridinyl]methoxy]-5-chloro-4-[[3-[3-[[2-chloro-4-(hydroxymethyl)-5-[(5-methanimidoyl-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-2-benzyl-3-hydroxypropanoic acid is sourced from PubChem (CID 147323478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).