2-[[4-[[3-[3-[[4-[[(1-carboxy-3-hydroxypropyl)amino]methyl]-2-chloro-5-[(3-dimethylphosphorylphenyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(3-dimethylphosphorylphenyl)methoxy]phenyl]methylamino]-4-hydroxybutanoic acid

C56H64Cl2N2O12P2 — CID 146299935

About 2-[[4-[[3-[3-[[4-[[(1-carboxy-3-hydroxypropyl)amino]methyl]-2-chloro-5-[(3-dimethylphosphorylphenyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(3-dimethylphosphorylphenyl)methoxy]phenyl]methylamino]-4-hydroxybutanoic acid

2-[[4-[[3-[3-[[4-[[(1-carboxy-3-hydroxypropyl)amino]methyl]-2-chloro-5-[(3-dimethylphosphorylphenyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(3-dimethylphosphorylphenyl)methoxy]phenyl]methylamino]-4-hydroxybutanoic acid (PubChem CID 146299935) has the molecular formula C56H64Cl2N2O12P2 and a molecular weight of 1089.98 g/mol. Its IUPAC name is 2-[[4-[[3-[3-[[4-[[(1-carboxy-3-hydroxypropyl)amino]methyl]-2-chloro-5-[(3-dimethylphosphorylphenyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(3-dimethylphosphorylphenyl)methoxy]phenyl]methylamino]-4-hydroxybutanoic acid.

Molecular Properties

• Compound Name: 2-[[4-[[3-[3-[[4-[[(1-carboxy-3-hydroxypropyl)amino]methyl]-2-chloro-5-[(3-dimethylphosphorylphenyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(3-dimethylphosphorylphenyl)methoxy]phenyl]methylamino]-4-hydroxybutanoic acid
• PubChem CID: 146299935
• Molecular Formula: C56H64Cl2N2O12P2
• Molecular Weight: 1089.98 g/mol
• Exact Mass: 1088.33
• IUPAC Name: 2-[[4-[[3-[3-[[4-[[(1-carboxy-3-hydroxypropyl)amino]methyl]-2-chloro-5-[(3-dimethylphosphorylphenyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(3-dimethylphosphorylphenyl)methoxy]phenyl]methylamino]-4-hydroxybutanoic acid
• SMILES: Cc1c(COc2cc(OCc3cccc(P(C)(C)=O)c3)c(CNC(CCO)C(=O)O)cc2Cl)cccc1-c1cccc(COc2cc(OCc3cccc(P(C)(C)=O)c3)c(CNC(CCO)C(=O)O)cc2Cl)c1C
• InChI: InChI=1S/C56H64Cl2N2O12P2/c1-35-39(33-71-53-27-51(69-31-37-11-7-15-43(23-37)73(3,4)67)41(25-47(53)57)29-59-49(19-21-61)55(63)64)13-9-17-45(35)46-18-10-14-40(36(46)2)34-72-54-28-52(70-32-38-12-8-16-44(24-38)74(5,6)68)42(26-48(54)58)30-60-50(20-22-62)56(65)66/h7-18,23-28,49-50,59-62H,19-22,29-34H2,1-6H3,(H,63,64)(H,65,66)
• InChIKey: RUTPEOLOFUTLGF-UHFFFAOYSA-N
• XLogP: 9.94
• TPSA: 210.18 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 27
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1089.98
LogP ≤ 5	9.94
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[3-[3-[[4-[[(1-carboxy-3-hydroxypropyl)amino]methyl]-2-chloro-5-[(3-dimethylphosphorylphenyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(3-dimethylphosphorylphenyl)methoxy]phenyl]methylamino]-4-hydroxybutanoic acid?

The IUPAC name of 2-[[4-[[3-[3-[[4-[[(1-carboxy-3-hydroxypropyl)amino]methyl]-2-chloro-5-[(3-dimethylphosphorylphenyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(3-dimethylphosphorylphenyl)methoxy]phenyl]methylamino]-4-hydroxybutanoic acid (CID 146299935) is 2-[[4-[[3-[3-[[4-[[(1-carboxy-3-hydroxypropyl)amino]methyl]-2-chloro-5-[(3-dimethylphosphorylphenyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(3-dimethylphosphorylphenyl)methoxy]phenyl]methylamino]-4-hydroxybutanoic acid.

What is the SMILES notation for 2-[[4-[[3-[3-[[4-[[(1-carboxy-3-hydroxypropyl)amino]methyl]-2-chloro-5-[(3-dimethylphosphorylphenyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(3-dimethylphosphorylphenyl)methoxy]phenyl]methylamino]-4-hydroxybutanoic acid?

The canonical SMILES for 2-[[4-[[3-[3-[[4-[[(1-carboxy-3-hydroxypropyl)amino]methyl]-2-chloro-5-[(3-dimethylphosphorylphenyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(3-dimethylphosphorylphenyl)methoxy]phenyl]methylamino]-4-hydroxybutanoic acid is Cc1c(COc2cc(OCc3cccc(P(C)(C)=O)c3)c(CNC(CCO)C(=O)O)cc2Cl)cccc1-c1cccc(COc2cc(OCc3cccc(P(C)(C)=O)c3)c(CNC(CCO)C(=O)O)cc2Cl)c1C.

What is the InChIKey of 2-[[4-[[3-[3-[[4-[[(1-carboxy-3-hydroxypropyl)amino]methyl]-2-chloro-5-[(3-dimethylphosphorylphenyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(3-dimethylphosphorylphenyl)methoxy]phenyl]methylamino]-4-hydroxybutanoic acid?

The InChIKey is RUTPEOLOFUTLGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H64Cl2N2O12P2/c1-35-39(33-71-53-27-51(69-31-37-11-7-15-43(23-37)73(3,4)67)41(25-47(53)57)29-59-49(19-21-61)55(63)64)13-9-17-45(35)46-18-10-14-40(36(46)2)34-72-54-28-52(70-32-38-12-8-16-44(24-38)74(5,6)68)42(26-48(54)58)30-60-50(20-22-62)56(65)66/h7-18,23-28,49-50,59-62H,19-22,29-34H2,1-6H3,(H,63,64)(H,65,66).

What are the key properties of 2-[[4-[[3-[3-[[4-[[(1-carboxy-3-hydroxypropyl)amino]methyl]-2-chloro-5-[(3-dimethylphosphorylphenyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(3-dimethylphosphorylphenyl)methoxy]phenyl]methylamino]-4-hydroxybutanoic acid?

2-[[4-[[3-[3-[[4-[[(1-carboxy-3-hydroxypropyl)amino]methyl]-2-chloro-5-[(3-dimethylphosphorylphenyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(3-dimethylphosphorylphenyl)methoxy]phenyl]methylamino]-4-hydroxybutanoic acid has a molecular weight of 1089.98 g/mol, XLogP of 9.94, 27 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[3-[3-[[4-[[(1-carboxy-3-hydroxypropyl)amino]methyl]-2-chloro-5-[(3-dimethylphosphorylphenyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(3-dimethylphosphorylphenyl)methoxy]phenyl]methylamino]-4-hydroxybutanoic acid is sourced from PubChem (CID 146299935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).