(3R)-6-[4-[[3-[3-[4-[2-[[(2S)-3-carboxy-2-hydroxypropyl]amino]ethoxy]-3-fluorophenyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]-3-hydroxyhexanoic acid

C46H47ClFN3O9 — CID 158396202

About (3R)-6-[4-[[3-[3-[4-[2-[[(2S)-3-carboxy-2-hydroxypropyl]amino]ethoxy]-3-fluorophenyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]-3-hydroxyhexanoic acid

(3R)-6-[4-[[3-[3-[4-[2-[[(2S)-3-carboxy-2-hydroxypropyl]amino]ethoxy]-3-fluorophenyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]-3-hydroxyhexanoic acid (PubChem CID 158396202) has the molecular formula C46H47ClFN3O9 and a molecular weight of 840.34 g/mol. Its IUPAC name is (3R)-6-[4-[[3-[3-[4-[2-[[(2S)-3-carboxy-2-hydroxypropyl]amino]ethoxy]-3-fluorophenyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]-3-hydroxyhexanoic acid.

Molecular Properties

• Compound Name: (3R)-6-[4-[[3-[3-[4-[2-[[(2S)-3-carboxy-2-hydroxypropyl]amino]ethoxy]-3-fluorophenyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]-3-hydroxyhexanoic acid
• PubChem CID: 158396202
• Molecular Formula: C46H47ClFN3O9
• Molecular Weight: 840.34 g/mol
• Exact Mass: 839.30
• IUPAC Name: (3R)-6-[4-[[3-[3-[4-[2-[[(2S)-3-carboxy-2-hydroxypropyl]amino]ethoxy]-3-fluorophenyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]-3-hydroxyhexanoic acid
• SMILES: Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CCC[C@@H](O)CC(=O)O)cc2Cl)cccc1-c1cccc(-c2ccc(OCCNC[C@@H](O)CC(=O)O)c(F)c2)c1C
• InChI: InChI=1S/C46H47ClFN3O9/c1-28-34(27-60-44-21-43(59-26-31-16-30(22-49)23-51-24-31)33(17-40(44)47)6-3-8-35(52)19-45(54)55)7-4-10-38(28)39-11-5-9-37(29(39)2)32-12-13-42(41(48)18-32)58-15-14-50-25-36(53)20-46(56)57/h4-5,7,9-13,16-18,21,23-24,35-36,50,52-53H,3,6,8,14-15,19-20,25-27H2,1-2H3,(H,54,55)(H,56,57)/t35-,36+/m1/s1
• InChIKey: VEXHZMHPGTUTKP-XDSPJLLDSA-N
• XLogP: 7.82
• TPSA: 191.46 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	840.34
LogP ≤ 5	7.82
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-6-[4-[[3-[3-[4-[2-[[(2S)-3-carboxy-2-hydroxypropyl]amino]ethoxy]-3-fluorophenyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]-3-hydroxyhexanoic acid?

The IUPAC name of (3R)-6-[4-[[3-[3-[4-[2-[[(2S)-3-carboxy-2-hydroxypropyl]amino]ethoxy]-3-fluorophenyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]-3-hydroxyhexanoic acid (CID 158396202) is (3R)-6-[4-[[3-[3-[4-[2-[[(2S)-3-carboxy-2-hydroxypropyl]amino]ethoxy]-3-fluorophenyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]-3-hydroxyhexanoic acid.

What is the SMILES notation for (3R)-6-[4-[[3-[3-[4-[2-[[(2S)-3-carboxy-2-hydroxypropyl]amino]ethoxy]-3-fluorophenyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]-3-hydroxyhexanoic acid?

The canonical SMILES for (3R)-6-[4-[[3-[3-[4-[2-[[(2S)-3-carboxy-2-hydroxypropyl]amino]ethoxy]-3-fluorophenyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]-3-hydroxyhexanoic acid is Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CCC[C@@H](O)CC(=O)O)cc2Cl)cccc1-c1cccc(-c2ccc(OCCNC[C@@H](O)CC(=O)O)c(F)c2)c1C.

What is the InChIKey of (3R)-6-[4-[[3-[3-[4-[2-[[(2S)-3-carboxy-2-hydroxypropyl]amino]ethoxy]-3-fluorophenyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]-3-hydroxyhexanoic acid?

The InChIKey is VEXHZMHPGTUTKP-XDSPJLLDSA-N. The full InChI is InChI=1S/C46H47ClFN3O9/c1-28-34(27-60-44-21-43(59-26-31-16-30(22-49)23-51-24-31)33(17-40(44)47)6-3-8-35(52)19-45(54)55)7-4-10-38(28)39-11-5-9-37(29(39)2)32-12-13-42(41(48)18-32)58-15-14-50-25-36(53)20-46(56)57/h4-5,7,9-13,16-18,21,23-24,35-36,50,52-53H,3,6,8,14-15,19-20,25-27H2,1-2H3,(H,54,55)(H,56,57)/t35-,36+/m1/s1.

What are the key properties of (3R)-6-[4-[[3-[3-[4-[2-[[(2S)-3-carboxy-2-hydroxypropyl]amino]ethoxy]-3-fluorophenyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]-3-hydroxyhexanoic acid?

(3R)-6-[4-[[3-[3-[4-[2-[[(2S)-3-carboxy-2-hydroxypropyl]amino]ethoxy]-3-fluorophenyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]-3-hydroxyhexanoic acid has a molecular weight of 840.34 g/mol, XLogP of 7.82, 22 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-6-[4-[[3-[3-[4-[2-[[(2S)-3-carboxy-2-hydroxypropyl]amino]ethoxy]-3-fluorophenyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]-3-hydroxyhexanoic acid is sourced from PubChem (CID 158396202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).