(2R)-2-[[4-[[3-[3-[[4-[[(1-carboxy-3-methoxypropyl)amino]methyl]-2-chloro-5-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenyl]methylamino]-4-methoxybutanoic acid

C56H62Cl2N6O10 — CID 167073755

About (2R)-2-[[4-[[3-[3-[[4-[[(1-carboxy-3-methoxypropyl)amino]methyl]-2-chloro-5-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenyl]methylamino]-4-methoxybutanoic acid

(2R)-2-[[4-[[3-[3-[[4-[[(1-carboxy-3-methoxypropyl)amino]methyl]-2-chloro-5-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenyl]methylamino]-4-methoxybutanoic acid (PubChem CID 167073755) has the molecular formula C56H62Cl2N6O10 and a molecular weight of 1050.05 g/mol. Its IUPAC name is (2R)-2-[[4-[[3-[3-[[4-[[(1-carboxy-3-methoxypropyl)amino]methyl]-2-chloro-5-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenyl]methylamino]-4-methoxybutanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[4-[[3-[3-[[4-[[(1-carboxy-3-methoxypropyl)amino]methyl]-2-chloro-5-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenyl]methylamino]-4-methoxybutanoic acid
• PubChem CID: 167073755
• Molecular Formula: C56H62Cl2N6O10
• Molecular Weight: 1050.05 g/mol
• Exact Mass: 1048.39
• IUPAC Name: (2R)-2-[[4-[[3-[3-[[4-[[(1-carboxy-3-methoxypropyl)amino]methyl]-2-chloro-5-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenyl]methylamino]-4-methoxybutanoic acid
• SMILES: C/N=C/c1cncc(COc2cc(OCc3cccc(-c4cccc(COc5cc(OCc6cncc(/C=N/C)c6)c(CN[C@H](CCOC)C(=O)O)cc5Cl)c4C)c3C)c(Cl)cc2CNC(CCOC)C(=O)O)c1
• InChI: InChI=1S/C56H62Cl2N6O10/c1-35-41(33-73-53-21-51(71-31-39-17-37(23-59-3)25-61-27-39)43(19-47(53)57)29-63-49(55(65)66)13-15-69-5)9-7-11-45(35)46-12-8-10-42(36(46)2)34-74-54-22-52(72-32-40-18-38(24-60-4)26-62-28-40)44(20-48(54)58)30-64-50(56(67)68)14-16-70-6/h7-12,17-28,49-50,63-64H,13-16,29-34H2,1-6H3,(H,65,66)(H,67,68)/b59-23+,60-24+/t49-,50?/m1/s1
• InChIKey: PFWBUKMTKIGILC-UYDSRUQBSA-N
• XLogP: 9.64
• TPSA: 204.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 29
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1050.05
LogP ≤ 5	9.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-[[3-[3-[[4-[[(1-carboxy-3-methoxypropyl)amino]methyl]-2-chloro-5-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenyl]methylamino]-4-methoxybutanoic acid?

The IUPAC name of (2R)-2-[[4-[[3-[3-[[4-[[(1-carboxy-3-methoxypropyl)amino]methyl]-2-chloro-5-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenyl]methylamino]-4-methoxybutanoic acid (CID 167073755) is (2R)-2-[[4-[[3-[3-[[4-[[(1-carboxy-3-methoxypropyl)amino]methyl]-2-chloro-5-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenyl]methylamino]-4-methoxybutanoic acid.

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

The canonical SMILES for (2R)-2-[[4-[[3-[3-[[4-[[(1-carboxy-3-methoxypropyl)amino]methyl]-2-chloro-5-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenyl]methylamino]-4-methoxybutanoic acid is C/N=C/c1cncc(COc2cc(OCc3cccc(-c4cccc(COc5cc(OCc6cncc(/C=N/C)c6)c(CN[C@H](CCOC)C(=O)O)cc5Cl)c4C)c3C)c(Cl)cc2CNC(CCOC)C(=O)O)c1.

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

The InChIKey is PFWBUKMTKIGILC-UYDSRUQBSA-N. The full InChI is InChI=1S/C56H62Cl2N6O10/c1-35-41(33-73-53-21-51(71-31-39-17-37(23-59-3)25-61-27-39)43(19-47(53)57)29-63-49(55(65)66)13-15-69-5)9-7-11-45(35)46-12-8-10-42(36(46)2)34-74-54-22-52(72-32-40-18-38(24-60-4)26-62-28-40)44(20-48(54)58)30-64-50(56(67)68)14-16-70-6/h7-12,17-28,49-50,63-64H,13-16,29-34H2,1-6H3,(H,65,66)(H,67,68)/b59-23+,60-24+/t49-,50?/m1/s1.

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

(2R)-2-[[4-[[3-[3-[[4-[[(1-carboxy-3-methoxypropyl)amino]methyl]-2-chloro-5-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenyl]methylamino]-4-methoxybutanoic acid has a molecular weight of 1050.05 g/mol, XLogP of 9.64, 29 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[4-[[3-[3-[[4-[[(1-carboxy-3-methoxypropyl)amino]methyl]-2-chloro-5-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenyl]methylamino]-4-methoxybutanoic acid is sourced from PubChem (CID 167073755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).