(3R)-3-hydroxy-6-[6-[[3-[3-[[5-[[[(2S)-2-hydroxy-4-oxopentyl]amino]methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]hexanoic acid

C40H49N3O9 — CID 160831793

About (3R)-3-hydroxy-6-[6-[[3-[3-[[5-[[[(2S)-2-hydroxy-4-oxopentyl]amino]methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]hexanoic acid

(3R)-3-hydroxy-6-[6-[[3-[3-[[5-[[[(2S)-2-hydroxy-4-oxopentyl]amino]methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]hexanoic acid (PubChem CID 160831793) has the molecular formula C40H49N3O9 and a molecular weight of 715.84 g/mol. Its IUPAC name is (3R)-3-hydroxy-6-[6-[[3-[3-[[5-[[[(2S)-2-hydroxy-4-oxopentyl]amino]methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]hexanoic acid.

Molecular Properties

• Compound Name: (3R)-3-hydroxy-6-[6-[[3-[3-[[5-[[[(2S)-2-hydroxy-4-oxopentyl]amino]methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]hexanoic acid
• PubChem CID: 160831793
• Molecular Formula: C40H49N3O9
• Molecular Weight: 715.84 g/mol
• Exact Mass: 715.35
• IUPAC Name: (3R)-3-hydroxy-6-[6-[[3-[3-[[5-[[[(2S)-2-hydroxy-4-oxopentyl]amino]methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]hexanoic acid
• SMILES: COc1nc(OCc2cccc(-c3cccc(COc4ccc(CNC[C@@H](O)CC(C)=O)c(OC)n4)c3C)c2C)ccc1CCC[C@@H](O)CC(=O)O
• InChI: InChI=1S/C40H49N3O9/c1-25(44)19-33(46)22-41-21-29-16-18-37(43-40(29)50-5)52-24-31-11-8-14-35(27(31)3)34-13-7-10-30(26(34)2)23-51-36-17-15-28(39(42-36)49-4)9-6-12-32(45)20-38(47)48/h7-8,10-11,13-18,32-33,41,45-46H,6,9,12,19-24H2,1-5H3,(H,47,48)/t32-,33+/m1/s1
• InChIKey: SGWWFCPUCTZMSR-SAIUNTKASA-N
• XLogP: 5.52
• TPSA: 169.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	715.84
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (3R)-3-hydroxy-6-[6-[[3-[3-[[5-[[[(2S)-2-hydroxy-4-oxopentyl]amino]methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]hexanoic acid?

The IUPAC name of (3R)-3-hydroxy-6-[6-[[3-[3-[[5-[[[(2S)-2-hydroxy-4-oxopentyl]amino]methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]hexanoic acid (CID 160831793) is (3R)-3-hydroxy-6-[6-[[3-[3-[[5-[[[(2S)-2-hydroxy-4-oxopentyl]amino]methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]hexanoic acid.

What is the SMILES notation for (3R)-3-hydroxy-6-[6-[[3-[3-[[5-[[[(2S)-2-hydroxy-4-oxopentyl]amino]methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]hexanoic acid?

The canonical SMILES for (3R)-3-hydroxy-6-[6-[[3-[3-[[5-[[[(2S)-2-hydroxy-4-oxopentyl]amino]methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]hexanoic acid is COc1nc(OCc2cccc(-c3cccc(COc4ccc(CNC[C@@H](O)CC(C)=O)c(OC)n4)c3C)c2C)ccc1CCC[C@@H](O)CC(=O)O.

What is the InChIKey of (3R)-3-hydroxy-6-[6-[[3-[3-[[5-[[[(2S)-2-hydroxy-4-oxopentyl]amino]methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]hexanoic acid?

The InChIKey is SGWWFCPUCTZMSR-SAIUNTKASA-N. The full InChI is InChI=1S/C40H49N3O9/c1-25(44)19-33(46)22-41-21-29-16-18-37(43-40(29)50-5)52-24-31-11-8-14-35(27(31)3)34-13-7-10-30(26(34)2)23-51-36-17-15-28(39(42-36)49-4)9-6-12-32(45)20-38(47)48/h7-8,10-11,13-18,32-33,41,45-46H,6,9,12,19-24H2,1-5H3,(H,47,48)/t32-,33+/m1/s1.

What are the key properties of (3R)-3-hydroxy-6-[6-[[3-[3-[[5-[[[(2S)-2-hydroxy-4-oxopentyl]amino]methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]hexanoic acid?

(3R)-3-hydroxy-6-[6-[[3-[3-[[5-[[[(2S)-2-hydroxy-4-oxopentyl]amino]methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]hexanoic acid has a molecular weight of 715.84 g/mol, XLogP of 5.52, 21 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-hydroxy-6-[6-[[3-[3-[[5-[[[(2S)-2-hydroxy-4-oxopentyl]amino]methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]hexanoic acid is sourced from PubChem (CID 160831793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).