(3R)-6-[6-[[3-[3-[[5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]-3-hydroxyhexanoic acid

C41H45F6N3O10 — CID 158513195

About (3R)-6-[6-[[3-[3-[[5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]-3-hydroxyhexanoic acid

(3R)-6-[6-[[3-[3-[[5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]-3-hydroxyhexanoic acid (PubChem CID 158513195) has the molecular formula C41H45F6N3O10 and a molecular weight of 853.81 g/mol. Its IUPAC name is (3R)-6-[6-[[3-[3-[[5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]-3-hydroxyhexanoic acid.

Molecular Properties

• Compound Name: (3R)-6-[6-[[3-[3-[[5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]-3-hydroxyhexanoic acid
• PubChem CID: 158513195
• Molecular Formula: C41H45F6N3O10
• Molecular Weight: 853.81 g/mol
• Exact Mass: 853.30
• IUPAC Name: (3R)-6-[6-[[3-[3-[[5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]-3-hydroxyhexanoic acid
• SMILES: COc1nc(OCc2cccc(-c3cccc(COc4nc(OC)c(CNC[C@@H](O)CC(=O)O)cc4C(F)(F)F)c3C)c2C)c(C(F)(F)F)cc1CCC[C@@H](O)CC(=O)O
• InChI: InChI=1S/C41H45F6N3O10/c1-22-25(20-59-38-32(40(42,43)44)14-24(36(49-38)57-3)8-5-11-28(51)16-34(53)54)9-6-12-30(22)31-13-7-10-26(23(31)2)21-60-39-33(41(45,46)47)15-27(37(50-39)58-4)18-48-19-29(52)17-35(55)56/h6-7,9-10,12-15,28-29,48,51-52H,5,8,11,16-21H2,1-4H3,(H,53,54)(H,55,56)/t28-,29+/m1/s1
• InChIKey: IWRUTSGMSTZXMP-WDYNHAJCSA-N
• XLogP: 7.06
• TPSA: 189.79 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	853.81
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of (3R)-6-[6-[[3-[3-[[5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]-3-hydroxyhexanoic acid (CID 158513195) is (3R)-6-[6-[[3-[3-[[5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]-3-hydroxyhexanoic acid.

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

The canonical SMILES for (3R)-6-[6-[[3-[3-[[5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]-3-hydroxyhexanoic acid is COc1nc(OCc2cccc(-c3cccc(COc4nc(OC)c(CNC[C@@H](O)CC(=O)O)cc4C(F)(F)F)c3C)c2C)c(C(F)(F)F)cc1CCC[C@@H](O)CC(=O)O.

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

The InChIKey is IWRUTSGMSTZXMP-WDYNHAJCSA-N. The full InChI is InChI=1S/C41H45F6N3O10/c1-22-25(20-59-38-32(40(42,43)44)14-24(36(49-38)57-3)8-5-11-28(51)16-34(53)54)9-6-12-30(22)31-13-7-10-26(23(31)2)21-60-39-33(41(45,46)47)15-27(37(50-39)58-4)18-48-19-29(52)17-35(55)56/h6-7,9-10,12-15,28-29,48,51-52H,5,8,11,16-21H2,1-4H3,(H,53,54)(H,55,56)/t28-,29+/m1/s1.

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

(3R)-6-[6-[[3-[3-[[5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]-3-hydroxyhexanoic acid has a molecular weight of 853.81 g/mol, XLogP of 7.06, 21 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-6-[6-[[3-[3-[[5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]-3-hydroxyhexanoic acid is sourced from PubChem (CID 158513195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).