2-[[4-[[3-[3-[[4-[[(1-carboxy-3-hydroxypropyl)amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-4-fluoro-2-methylphenyl]-6-fluoro-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-4-hydroxybutanoic acid

C52H48Cl2F2N6O10 — CID 146299876

About 2-[[4-[[3-[3-[[4-[[(1-carboxy-3-hydroxypropyl)amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-4-fluoro-2-methylphenyl]-6-fluoro-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-4-hydroxybutanoic acid

2-[[4-[[3-[3-[[4-[[(1-carboxy-3-hydroxypropyl)amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-4-fluoro-2-methylphenyl]-6-fluoro-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-4-hydroxybutanoic acid (PubChem CID 146299876) has the molecular formula C52H48Cl2F2N6O10 and a molecular weight of 1025.89 g/mol. Its IUPAC name is 2-[[4-[[3-[3-[[4-[[(1-carboxy-3-hydroxypropyl)amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-4-fluoro-2-methylphenyl]-6-fluoro-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-4-hydroxybutanoic acid.

Molecular Properties

• Compound Name: 2-[[4-[[3-[3-[[4-[[(1-carboxy-3-hydroxypropyl)amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-4-fluoro-2-methylphenyl]-6-fluoro-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-4-hydroxybutanoic acid
• PubChem CID: 146299876
• Molecular Formula: C52H48Cl2F2N6O10
• Molecular Weight: 1025.89 g/mol
• Exact Mass: 1024.28
• IUPAC Name: 2-[[4-[[3-[3-[[4-[[(1-carboxy-3-hydroxypropyl)amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-4-fluoro-2-methylphenyl]-6-fluoro-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-4-hydroxybutanoic acid
• SMILES: Cc1c(-c2ccc(F)c(COc3cc(OCc4cncc(C#N)c4)c(CNC(CCO)C(=O)O)cc3Cl)c2C)ccc(F)c1COc1cc(OCc2cncc(C#N)c2)c(CNC(CCO)C(=O)O)cc1Cl
• InChI: InChI=1S/C52H48Cl2F2N6O10/c1-29-37(3-5-43(55)39(29)27-71-49-15-47(69-25-33-11-31(17-57)19-59-21-33)35(13-41(49)53)23-61-45(7-9-63)51(65)66)38-4-6-44(56)40(30(38)2)28-72-50-16-48(70-26-34-12-32(18-58)20-60-22-34)36(14-42(50)54)24-62-46(8-10-64)52(67)68/h3-6,11-16,19-22,45-46,61-64H,7-10,23-28H2,1-2H3,(H,65,66)(H,67,68)
• InChIKey: WHSNRNBHMBUCBD-UHFFFAOYSA-N
• XLogP: 8.26
• TPSA: 249.40 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 25
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1025.89
LogP ≤ 5	8.26
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[3-[3-[[4-[[(1-carboxy-3-hydroxypropyl)amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-4-fluoro-2-methylphenyl]-6-fluoro-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-4-hydroxybutanoic acid?

The IUPAC name of 2-[[4-[[3-[3-[[4-[[(1-carboxy-3-hydroxypropyl)amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-4-fluoro-2-methylphenyl]-6-fluoro-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-4-hydroxybutanoic acid (CID 146299876) is 2-[[4-[[3-[3-[[4-[[(1-carboxy-3-hydroxypropyl)amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-4-fluoro-2-methylphenyl]-6-fluoro-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)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-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-4-fluoro-2-methylphenyl]-6-fluoro-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-4-hydroxybutanoic acid?

The canonical SMILES for 2-[[4-[[3-[3-[[4-[[(1-carboxy-3-hydroxypropyl)amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-4-fluoro-2-methylphenyl]-6-fluoro-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-4-hydroxybutanoic acid is Cc1c(-c2ccc(F)c(COc3cc(OCc4cncc(C#N)c4)c(CNC(CCO)C(=O)O)cc3Cl)c2C)ccc(F)c1COc1cc(OCc2cncc(C#N)c2)c(CNC(CCO)C(=O)O)cc1Cl.

What is the InChIKey of 2-[[4-[[3-[3-[[4-[[(1-carboxy-3-hydroxypropyl)amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-4-fluoro-2-methylphenyl]-6-fluoro-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-4-hydroxybutanoic acid?

The InChIKey is WHSNRNBHMBUCBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H48Cl2F2N6O10/c1-29-37(3-5-43(55)39(29)27-71-49-15-47(69-25-33-11-31(17-57)19-59-21-33)35(13-41(49)53)23-61-45(7-9-63)51(65)66)38-4-6-44(56)40(30(38)2)28-72-50-16-48(70-26-34-12-32(18-58)20-60-22-34)36(14-42(50)54)24-62-46(8-10-64)52(67)68/h3-6,11-16,19-22,45-46,61-64H,7-10,23-28H2,1-2H3,(H,65,66)(H,67,68).

What are the key properties of 2-[[4-[[3-[3-[[4-[[(1-carboxy-3-hydroxypropyl)amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-4-fluoro-2-methylphenyl]-6-fluoro-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-4-hydroxybutanoic acid?

2-[[4-[[3-[3-[[4-[[(1-carboxy-3-hydroxypropyl)amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-4-fluoro-2-methylphenyl]-6-fluoro-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-4-hydroxybutanoic acid has a molecular weight of 1025.89 g/mol, XLogP of 8.26, 25 rotatable bonds, 6 hydrogen bond donors, and 14 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-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-4-fluoro-2-methylphenyl]-6-fluoro-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-4-hydroxybutanoic acid is sourced from PubChem (CID 146299876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).