2-[[4-[[3-[3-[[4-[[(1-carboxy-2-phenylethyl)amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenyl]methylamino]-3-phenylpropanoic acid

C63H58Cl2N6O8 — CID 134299202

About 2-[[4-[[3-[3-[[4-[[(1-carboxy-2-phenylethyl)amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenyl]methylamino]-3-phenylpropanoic acid

2-[[4-[[3-[3-[[4-[[(1-carboxy-2-phenylethyl)amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenyl]methylamino]-3-phenylpropanoic acid (PubChem CID 134299202) has the molecular formula C63H58Cl2N6O8 and a molecular weight of 1098.10 g/mol. Its IUPAC name is 2-[[4-[[3-[3-[[4-[[(1-carboxy-2-phenylethyl)amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenyl]methylamino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[4-[[3-[3-[[4-[[(1-carboxy-2-phenylethyl)amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenyl]methylamino]-3-phenylpropanoic acid
• PubChem CID: 134299202
• Molecular Formula: C63H58Cl2N6O8
• Molecular Weight: 1098.10 g/mol
• Exact Mass: 1096.37
• IUPAC Name: 2-[[4-[[3-[3-[[4-[[(1-carboxy-2-phenylethyl)amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenyl]methylamino]-3-phenylpropanoic acid
• SMILES: C/N=C/c1cncc(COc2cc(OCc3cccc(-c4cccc(COc5cc(OCc6cncc(C#N)c6)c(CNC(Cc6ccccc6)C(=O)O)cc5Cl)c4C)c3C)c(Cl)cc2CNC(Cc2ccccc2)C(=O)O)c1
• InChI: InChI=1S/C63H58Cl2N6O8/c1-40-48(38-78-60-26-58(76-36-46-20-44(28-66)30-68-32-46)50(24-54(60)64)34-70-56(62(72)73)22-42-12-6-4-7-13-42)16-10-18-52(40)53-19-11-17-49(41(53)2)39-79-61-27-59(77-37-47-21-45(29-67-3)31-69-33-47)51(25-55(61)65)35-71-57(63(74)75)23-43-14-8-5-9-15-43/h4-21,24-27,29-33,56-57,70-71H,22-23,34-39H2,1-3H3,(H,72,73)(H,74,75)/b67-29+
• InChIKey: JQBLPNJNJJYGAL-VSGSVXSDSA-N
• XLogP: 11.87
• TPSA: 197.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 26
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1098.10
LogP ≤ 5	11.87
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-[[4-[[3-[3-[[4-[[(1-carboxy-2-phenylethyl)amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenyl]methylamino]-3-phenylpropanoic acid?

The IUPAC name of 2-[[4-[[3-[3-[[4-[[(1-carboxy-2-phenylethyl)amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenyl]methylamino]-3-phenylpropanoic acid (CID 134299202) is 2-[[4-[[3-[3-[[4-[[(1-carboxy-2-phenylethyl)amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenyl]methylamino]-3-phenylpropanoic acid.

What is the SMILES notation for 2-[[4-[[3-[3-[[4-[[(1-carboxy-2-phenylethyl)amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenyl]methylamino]-3-phenylpropanoic acid?

The canonical SMILES for 2-[[4-[[3-[3-[[4-[[(1-carboxy-2-phenylethyl)amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenyl]methylamino]-3-phenylpropanoic acid is C/N=C/c1cncc(COc2cc(OCc3cccc(-c4cccc(COc5cc(OCc6cncc(C#N)c6)c(CNC(Cc6ccccc6)C(=O)O)cc5Cl)c4C)c3C)c(Cl)cc2CNC(Cc2ccccc2)C(=O)O)c1.

What is the InChIKey of 2-[[4-[[3-[3-[[4-[[(1-carboxy-2-phenylethyl)amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenyl]methylamino]-3-phenylpropanoic acid?

The InChIKey is JQBLPNJNJJYGAL-VSGSVXSDSA-N. The full InChI is InChI=1S/C63H58Cl2N6O8/c1-40-48(38-78-60-26-58(76-36-46-20-44(28-66)30-68-32-46)50(24-54(60)64)34-70-56(62(72)73)22-42-12-6-4-7-13-42)16-10-18-52(40)53-19-11-17-49(41(53)2)39-79-61-27-59(77-37-47-21-45(29-67-3)31-69-33-47)51(25-55(61)65)35-71-57(63(74)75)23-43-14-8-5-9-15-43/h4-21,24-27,29-33,56-57,70-71H,22-23,34-39H2,1-3H3,(H,72,73)(H,74,75)/b67-29+.

What are the key properties of 2-[[4-[[3-[3-[[4-[[(1-carboxy-2-phenylethyl)amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenyl]methylamino]-3-phenylpropanoic acid?

2-[[4-[[3-[3-[[4-[[(1-carboxy-2-phenylethyl)amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenyl]methylamino]-3-phenylpropanoic acid has a molecular weight of 1098.10 g/mol, XLogP of 11.87, 26 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[3-[3-[[4-[[(1-carboxy-2-phenylethyl)amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenyl]methylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 134299202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).