methyl (2R)-4-[(2S)-1-[(E,2S,5S)-2-benzyl-5,7-dimethyloct-3-enoyl]pyrrolidin-2-yl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanoate

C33H43NO5 — CID 158831221

About methyl (2R)-4-[(2S)-1-[(E,2S,5S)-2-benzyl-5,7-dimethyloct-3-enoyl]pyrrolidin-2-yl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanoate

methyl (2R)-4-[(2S)-1-[(E,2S,5S)-2-benzyl-5,7-dimethyloct-3-enoyl]pyrrolidin-2-yl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanoate (PubChem CID 158831221) has the molecular formula C33H43NO5 and a molecular weight of 533.71 g/mol. Its IUPAC name is methyl (2R)-4-[(2S)-1-[(E,2S,5S)-2-benzyl-5,7-dimethyloct-3-enoyl]pyrrolidin-2-yl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanoate.

Molecular Properties

• Compound Name: methyl (2R)-4-[(2S)-1-[(E,2S,5S)-2-benzyl-5,7-dimethyloct-3-enoyl]pyrrolidin-2-yl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanoate
• PubChem CID: 158831221
• Molecular Formula: C33H43NO5
• Molecular Weight: 533.71 g/mol
• Exact Mass: 533.31
• IUPAC Name: methyl (2R)-4-[(2S)-1-[(E,2S,5S)-2-benzyl-5,7-dimethyloct-3-enoyl]pyrrolidin-2-yl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanoate
• SMILES: COC(=O)[C@@H](CC(=O)[C@@H]1CCCN1C(=O)[C@H](/C=C/[C@@H](C)CC(C)C)Cc1ccccc1)Cc1ccc(O)cc1
• InChI: InChI=1S/C33H43NO5/c1-23(2)19-24(3)12-15-27(20-25-9-6-5-7-10-25)32(37)34-18-8-11-30(34)31(36)22-28(33(38)39-4)21-26-13-16-29(35)17-14-26/h5-7,9-10,12-17,23-24,27-28,30,35H,8,11,18-22H2,1-4H3/b15-12+/t24-,27-,28-,30+/m1/s1
• InChIKey: CHEAZJRMORWHNW-PHSVAQSZSA-N
• XLogP: 5.77
• TPSA: 83.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.71
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-4-[(2S)-1-[(E,2S,5S)-2-benzyl-5,7-dimethyloct-3-enoyl]pyrrolidin-2-yl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanoate?

The IUPAC name of methyl (2R)-4-[(2S)-1-[(E,2S,5S)-2-benzyl-5,7-dimethyloct-3-enoyl]pyrrolidin-2-yl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanoate (CID 158831221) is methyl (2R)-4-[(2S)-1-[(E,2S,5S)-2-benzyl-5,7-dimethyloct-3-enoyl]pyrrolidin-2-yl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanoate.

What is the SMILES notation for methyl (2R)-4-[(2S)-1-[(E,2S,5S)-2-benzyl-5,7-dimethyloct-3-enoyl]pyrrolidin-2-yl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanoate?

The canonical SMILES for methyl (2R)-4-[(2S)-1-[(E,2S,5S)-2-benzyl-5,7-dimethyloct-3-enoyl]pyrrolidin-2-yl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanoate is COC(=O)[C@@H](CC(=O)[C@@H]1CCCN1C(=O)[C@H](/C=C/[C@@H](C)CC(C)C)Cc1ccccc1)Cc1ccc(O)cc1.

What is the InChIKey of methyl (2R)-4-[(2S)-1-[(E,2S,5S)-2-benzyl-5,7-dimethyloct-3-enoyl]pyrrolidin-2-yl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanoate?

The InChIKey is CHEAZJRMORWHNW-PHSVAQSZSA-N. The full InChI is InChI=1S/C33H43NO5/c1-23(2)19-24(3)12-15-27(20-25-9-6-5-7-10-25)32(37)34-18-8-11-30(34)31(36)22-28(33(38)39-4)21-26-13-16-29(35)17-14-26/h5-7,9-10,12-17,23-24,27-28,30,35H,8,11,18-22H2,1-4H3/b15-12+/t24-,27-,28-,30+/m1/s1.

What are the key properties of methyl (2R)-4-[(2S)-1-[(E,2S,5S)-2-benzyl-5,7-dimethyloct-3-enoyl]pyrrolidin-2-yl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanoate?

methyl (2R)-4-[(2S)-1-[(E,2S,5S)-2-benzyl-5,7-dimethyloct-3-enoyl]pyrrolidin-2-yl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanoate has a molecular weight of 533.71 g/mol, XLogP of 5.77, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-4-[(2S)-1-[(E,2S,5S)-2-benzyl-5,7-dimethyloct-3-enoyl]pyrrolidin-2-yl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanoate is sourced from PubChem (CID 158831221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).