methyl (2S,4R)-1-[(2S,3R)-3,5-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]-4-hydroxypyrrolidine-2-carboxylate

C23H39NO6 — CID 157156547

About methyl (2S,4R)-1-[(2S,3R)-3,5-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]-4-hydroxypyrrolidine-2-carboxylate

methyl (2S,4R)-1-[(2S,3R)-3,5-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 157156547) has the molecular formula C23H39NO6 and a molecular weight of 425.57 g/mol. Its IUPAC name is methyl (2S,4R)-1-[(2S,3R)-3,5-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S,4R)-1-[(2S,3R)-3,5-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]-4-hydroxypyrrolidine-2-carboxylate
• PubChem CID: 157156547
• Molecular Formula: C23H39NO6
• Molecular Weight: 425.57 g/mol
• Exact Mass: 425.28
• IUPAC Name: methyl (2S,4R)-1-[(2S,3R)-3,5-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]-4-hydroxypyrrolidine-2-carboxylate
• SMILES: C=CCCC(C)C[C@@H](C)[C@H](CC(=O)OC(C)(C)C)C(=O)N1C[C@H](O)C[C@H]1C(=O)OC
• InChI: InChI=1S/C23H39NO6/c1-8-9-10-15(2)11-16(3)18(13-20(26)30-23(4,5)6)21(27)24-14-17(25)12-19(24)22(28)29-7/h8,15-19,25H,1,9-14H2,2-7H3/t15?,16-,17-,18+,19+/m1/s1
• InChIKey: ALWKATBNWPEJTR-AMQUQFIOSA-N
• XLogP: 3.10
• TPSA: 93.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.57
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-1-[(2S,3R)-3,5-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]-4-hydroxypyrrolidine-2-carboxylate?

The IUPAC name of methyl (2S,4R)-1-[(2S,3R)-3,5-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]-4-hydroxypyrrolidine-2-carboxylate (CID 157156547) is methyl (2S,4R)-1-[(2S,3R)-3,5-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]-4-hydroxypyrrolidine-2-carboxylate.

What is the SMILES notation for methyl (2S,4R)-1-[(2S,3R)-3,5-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]-4-hydroxypyrrolidine-2-carboxylate?

The canonical SMILES for methyl (2S,4R)-1-[(2S,3R)-3,5-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]-4-hydroxypyrrolidine-2-carboxylate is C=CCCC(C)C[C@@H](C)[C@H](CC(=O)OC(C)(C)C)C(=O)N1C[C@H](O)C[C@H]1C(=O)OC.

What is the InChIKey of methyl (2S,4R)-1-[(2S,3R)-3,5-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]-4-hydroxypyrrolidine-2-carboxylate?

The InChIKey is ALWKATBNWPEJTR-AMQUQFIOSA-N. The full InChI is InChI=1S/C23H39NO6/c1-8-9-10-15(2)11-16(3)18(13-20(26)30-23(4,5)6)21(27)24-14-17(25)12-19(24)22(28)29-7/h8,15-19,25H,1,9-14H2,2-7H3/t15?,16-,17-,18+,19+/m1/s1.

What are the key properties of methyl (2S,4R)-1-[(2S,3R)-3,5-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]-4-hydroxypyrrolidine-2-carboxylate?

methyl (2S,4R)-1-[(2S,3R)-3,5-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 425.57 g/mol, XLogP of 3.10, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,4R)-1-[(2S,3R)-3,5-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 157156547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).