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

C47H51N3O9 — CID 167586196

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

(3R)-6-[4-[[3-[3-[[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-5-[(5-cyano-3-pyridinyl)methoxy]-2-methylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]-3-hydroxyhexanoic acid (PubChem CID 167586196) has the molecular formula C47H51N3O9 and a molecular weight of 801.94 g/mol. Its IUPAC name is (3R)-6-[4-[[3-[3-[[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-5-[(5-cyano-3-pyridinyl)methoxy]-2-methylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]-3-hydroxyhexanoic acid.

Molecular Properties

• Compound Name: (3R)-6-[4-[[3-[3-[[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-5-[(5-cyano-3-pyridinyl)methoxy]-2-methylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]-3-hydroxyhexanoic acid
• PubChem CID: 167586196
• Molecular Formula: C47H51N3O9
• Molecular Weight: 801.94 g/mol
• Exact Mass: 801.36
• IUPAC Name: (3R)-6-[4-[[3-[3-[[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-5-[(5-cyano-3-pyridinyl)methoxy]-2-methylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]-3-hydroxyhexanoic acid
• SMILES: Cc1cc(CNC[C@@H](O)CC(=O)O)c(OCc2cncc(C#N)c2)cc1OCc1cccc(-c2cccc(COc3ccc(CCC[C@@H](O)CC(=O)O)cc3)c2C)c1C
• InChI: InChI=1S/C47H51N3O9/c1-30-17-38(25-50-26-40(52)20-47(55)56)45(58-27-35-18-34(22-48)23-49-24-35)21-44(30)59-29-37-9-6-12-43(32(37)3)42-11-5-8-36(31(42)2)28-57-41-15-13-33(14-16-41)7-4-10-39(51)19-46(53)54/h5-6,8-9,11-18,21,23-24,39-40,50-52H,4,7,10,19-20,25-29H2,1-3H3,(H,53,54)(H,55,56)/t39-,40+/m1/s1
• InChIKey: QDXMAUCHHJGMLO-PVXQIPPMSA-N
• XLogP: 7.37
• TPSA: 191.46 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.94
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of (3R)-6-[4-[[3-[3-[[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-5-[(5-cyano-3-pyridinyl)methoxy]-2-methylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]-3-hydroxyhexanoic acid (CID 167586196) is (3R)-6-[4-[[3-[3-[[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-5-[(5-cyano-3-pyridinyl)methoxy]-2-methylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]-3-hydroxyhexanoic acid.

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

The canonical SMILES for (3R)-6-[4-[[3-[3-[[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-5-[(5-cyano-3-pyridinyl)methoxy]-2-methylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]-3-hydroxyhexanoic acid is Cc1cc(CNC[C@@H](O)CC(=O)O)c(OCc2cncc(C#N)c2)cc1OCc1cccc(-c2cccc(COc3ccc(CCC[C@@H](O)CC(=O)O)cc3)c2C)c1C.

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

The InChIKey is QDXMAUCHHJGMLO-PVXQIPPMSA-N. The full InChI is InChI=1S/C47H51N3O9/c1-30-17-38(25-50-26-40(52)20-47(55)56)45(58-27-35-18-34(22-48)23-49-24-35)21-44(30)59-29-37-9-6-12-43(32(37)3)42-11-5-8-36(31(42)2)28-57-41-15-13-33(14-16-41)7-4-10-39(51)19-46(53)54/h5-6,8-9,11-18,21,23-24,39-40,50-52H,4,7,10,19-20,25-29H2,1-3H3,(H,53,54)(H,55,56)/t39-,40+/m1/s1.

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

(3R)-6-[4-[[3-[3-[[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-5-[(5-cyano-3-pyridinyl)methoxy]-2-methylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]-3-hydroxyhexanoic acid has a molecular weight of 801.94 g/mol, XLogP of 7.37, 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-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-5-[(5-cyano-3-pyridinyl)methoxy]-2-methylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]-3-hydroxyhexanoic acid is sourced from PubChem (CID 167586196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).