(3R)-6-[5-chloro-4-[[3-[3-[[2-chloro-5-methoxy-4-[[(3-methylsulfonyl-2-oxopropyl)amino]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]-3-hydroxyhexanoic acid

C47H49Cl2N3O10S — CID 158660787

About (3R)-6-[5-chloro-4-[[3-[3-[[2-chloro-5-methoxy-4-[[(3-methylsulfonyl-2-oxopropyl)amino]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]-3-hydroxyhexanoic acid

(3R)-6-[5-chloro-4-[[3-[3-[[2-chloro-5-methoxy-4-[[(3-methylsulfonyl-2-oxopropyl)amino]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]-3-hydroxyhexanoic acid (PubChem CID 158660787) has the molecular formula C47H49Cl2N3O10S and a molecular weight of 918.89 g/mol. Its IUPAC name is (3R)-6-[5-chloro-4-[[3-[3-[[2-chloro-5-methoxy-4-[[(3-methylsulfonyl-2-oxopropyl)amino]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]-3-hydroxyhexanoic acid.

Molecular Properties

• Compound Name: (3R)-6-[5-chloro-4-[[3-[3-[[2-chloro-5-methoxy-4-[[(3-methylsulfonyl-2-oxopropyl)amino]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]-3-hydroxyhexanoic acid
• PubChem CID: 158660787
• Molecular Formula: C47H49Cl2N3O10S
• Molecular Weight: 918.89 g/mol
• Exact Mass: 917.25
• IUPAC Name: (3R)-6-[5-chloro-4-[[3-[3-[[2-chloro-5-methoxy-4-[[(3-methylsulfonyl-2-oxopropyl)amino]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]-3-hydroxyhexanoic acid
• SMILES: COc1cc(OCc2cccc(-c3cccc(COc4cc(OCc5cncc(C#N)c5)c(CCC[C@@H](O)CC(=O)O)cc4Cl)c3C)c2C)c(Cl)cc1CNCC(=O)CS(C)(=O)=O
• InChI: InChI=1S/C47H49Cl2N3O10S/c1-29-34(26-61-45-18-43(59-3)36(16-42(45)49)23-52-24-38(54)28-63(4,57)58)9-6-12-39(29)40-13-7-10-35(30(40)2)27-62-46-19-44(60-25-32-14-31(20-50)21-51-22-32)33(15-41(46)48)8-5-11-37(53)17-47(55)56/h6-7,9-10,12-16,18-19,21-22,37,52-53H,5,8,11,17,23-28H2,1-4H3,(H,55,56)/t37-/m1/s1
• InChIKey: ICSQUFIBFLBDCV-DIPNUNPCSA-N
• XLogP: 8.15
• TPSA: 194.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 23
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	918.89
LogP ≤ 5	8.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (3R)-6-[5-chloro-4-[[3-[3-[[2-chloro-5-methoxy-4-[[(3-methylsulfonyl-2-oxopropyl)amino]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]-3-hydroxyhexanoic acid?

The IUPAC name of (3R)-6-[5-chloro-4-[[3-[3-[[2-chloro-5-methoxy-4-[[(3-methylsulfonyl-2-oxopropyl)amino]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]-3-hydroxyhexanoic acid (CID 158660787) is (3R)-6-[5-chloro-4-[[3-[3-[[2-chloro-5-methoxy-4-[[(3-methylsulfonyl-2-oxopropyl)amino]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]-3-hydroxyhexanoic acid.

What is the SMILES notation for (3R)-6-[5-chloro-4-[[3-[3-[[2-chloro-5-methoxy-4-[[(3-methylsulfonyl-2-oxopropyl)amino]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]-3-hydroxyhexanoic acid?

The canonical SMILES for (3R)-6-[5-chloro-4-[[3-[3-[[2-chloro-5-methoxy-4-[[(3-methylsulfonyl-2-oxopropyl)amino]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]-3-hydroxyhexanoic acid is COc1cc(OCc2cccc(-c3cccc(COc4cc(OCc5cncc(C#N)c5)c(CCC[C@@H](O)CC(=O)O)cc4Cl)c3C)c2C)c(Cl)cc1CNCC(=O)CS(C)(=O)=O.

What is the InChIKey of (3R)-6-[5-chloro-4-[[3-[3-[[2-chloro-5-methoxy-4-[[(3-methylsulfonyl-2-oxopropyl)amino]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]-3-hydroxyhexanoic acid?

The InChIKey is ICSQUFIBFLBDCV-DIPNUNPCSA-N. The full InChI is InChI=1S/C47H49Cl2N3O10S/c1-29-34(26-61-45-18-43(59-3)36(16-42(45)49)23-52-24-38(54)28-63(4,57)58)9-6-12-39(29)40-13-7-10-35(30(40)2)27-62-46-19-44(60-25-32-14-31(20-50)21-51-22-32)33(15-41(46)48)8-5-11-37(53)17-47(55)56/h6-7,9-10,12-16,18-19,21-22,37,52-53H,5,8,11,17,23-28H2,1-4H3,(H,55,56)/t37-/m1/s1.

What are the key properties of (3R)-6-[5-chloro-4-[[3-[3-[[2-chloro-5-methoxy-4-[[(3-methylsulfonyl-2-oxopropyl)amino]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]-3-hydroxyhexanoic acid?

(3R)-6-[5-chloro-4-[[3-[3-[[2-chloro-5-methoxy-4-[[(3-methylsulfonyl-2-oxopropyl)amino]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]-3-hydroxyhexanoic acid has a molecular weight of 918.89 g/mol, XLogP of 8.15, 23 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-6-[5-chloro-4-[[3-[3-[[2-chloro-5-methoxy-4-[[(3-methylsulfonyl-2-oxopropyl)amino]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]-3-hydroxyhexanoic acid is sourced from PubChem (CID 158660787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).