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

C48H52Cl2N4O9 — CID 134282501

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

2-[[4-[[3-[3-[[4-[[(1-carboxy-3-hydroxypropyl)-methylamino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methylphenyl]methyl-methylamino]-4-hydroxybutanoic acid (PubChem CID 134282501) has the molecular formula C48H52Cl2N4O9 and a molecular weight of 899.87 g/mol. Its IUPAC name is 2-[[4-[[3-[3-[[4-[[(1-carboxy-3-hydroxypropyl)-methylamino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methylphenyl]methyl-methylamino]-4-hydroxybutanoic acid.

Molecular Properties

• Compound Name: 2-[[4-[[3-[3-[[4-[[(1-carboxy-3-hydroxypropyl)-methylamino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methylphenyl]methyl-methylamino]-4-hydroxybutanoic acid
• PubChem CID: 134282501
• Molecular Formula: C48H52Cl2N4O9
• Molecular Weight: 899.87 g/mol
• Exact Mass: 898.31
• IUPAC Name: 2-[[4-[[3-[3-[[4-[[(1-carboxy-3-hydroxypropyl)-methylamino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methylphenyl]methyl-methylamino]-4-hydroxybutanoic acid
• SMILES: Cc1cc(OCc2cccc(-c3cccc(COc4cc(OCc5cncc(C#N)c5)c(CN(C)C(CCO)C(=O)O)cc4Cl)c3C)c2C)c(Cl)cc1CN(C)C(CCO)C(=O)O
• InChI: InChI=1S/C48H52Cl2N4O9/c1-29-16-45(40(49)18-36(29)24-53(4)42(12-14-55)47(57)58)62-27-34-8-6-10-38(30(34)2)39-11-7-9-35(31(39)3)28-63-46-20-44(61-26-33-17-32(21-51)22-52-23-33)37(19-41(46)50)25-54(5)43(13-15-56)48(59)60/h6-11,16-20,22-23,42-43,55-56H,12-15,24-28H2,1-5H3,(H,57,58)(H,59,60)
• InChIKey: AEXSVOWVAKWTQQ-UHFFFAOYSA-N
• XLogP: 8.12
• TPSA: 185.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	899.87
LogP ≤ 5	8.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 2-[[4-[[3-[3-[[4-[[(1-carboxy-3-hydroxypropyl)-methylamino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methylphenyl]methyl-methylamino]-4-hydroxybutanoic acid (CID 134282501) is 2-[[4-[[3-[3-[[4-[[(1-carboxy-3-hydroxypropyl)-methylamino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methylphenyl]methyl-methylamino]-4-hydroxybutanoic acid.

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

The canonical SMILES for 2-[[4-[[3-[3-[[4-[[(1-carboxy-3-hydroxypropyl)-methylamino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methylphenyl]methyl-methylamino]-4-hydroxybutanoic acid is Cc1cc(OCc2cccc(-c3cccc(COc4cc(OCc5cncc(C#N)c5)c(CN(C)C(CCO)C(=O)O)cc4Cl)c3C)c2C)c(Cl)cc1CN(C)C(CCO)C(=O)O.

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

The InChIKey is AEXSVOWVAKWTQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H52Cl2N4O9/c1-29-16-45(40(49)18-36(29)24-53(4)42(12-14-55)47(57)58)62-27-34-8-6-10-38(30(34)2)39-11-7-9-35(31(39)3)28-63-46-20-44(61-26-33-17-32(21-51)22-52-23-33)37(19-41(46)50)25-54(5)43(13-15-56)48(59)60/h6-11,16-20,22-23,42-43,55-56H,12-15,24-28H2,1-5H3,(H,57,58)(H,59,60).

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

2-[[4-[[3-[3-[[4-[[(1-carboxy-3-hydroxypropyl)-methylamino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methylphenyl]methyl-methylamino]-4-hydroxybutanoic acid has a molecular weight of 899.87 g/mol, XLogP of 8.12, 22 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[3-[3-[[4-[[(1-carboxy-3-hydroxypropyl)-methylamino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methylphenyl]methyl-methylamino]-4-hydroxybutanoic acid is sourced from PubChem (CID 134282501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).