[(2S)-4-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]butan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-ethyl-4-oxobutanoate

C34H41NO9 — CID 162021268

About [(2S)-4-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]butan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-ethyl-4-oxobutanoate

[(2S)-4-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]butan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-ethyl-4-oxobutanoate (PubChem CID 162021268) has the molecular formula C34H41NO9 and a molecular weight of 607.70 g/mol. Its IUPAC name is [(2S)-4-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]butan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-ethyl-4-oxobutanoate.

Molecular Properties

• Compound Name: [(2S)-4-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]butan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-ethyl-4-oxobutanoate
• PubChem CID: 162021268
• Molecular Formula: C34H41NO9
• Molecular Weight: 607.70 g/mol
• Exact Mass: 607.28
• IUPAC Name: [(2S)-4-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]butan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-ethyl-4-oxobutanoate
• SMILES: CCC(CC(=O)c1nccc(OC)c1OCOC(C)=O)C(=O)O[C@@H](C)C(Cc1ccc(OC)cc1)Cc1ccc(OC)cc1
• InChI: InChI=1S/C34H41NO9/c1-7-26(20-30(37)32-33(43-21-42-23(3)36)31(41-6)16-17-35-32)34(38)44-22(2)27(18-24-8-12-28(39-4)13-9-24)19-25-10-14-29(40-5)15-11-25/h8-17,22,26-27H,7,18-21H2,1-6H3/t22-,26?/m0/s1
• InChIKey: YUTXYFPTZBRXIX-CHQVSRGASA-N
• XLogP: 5.64
• TPSA: 119.48 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.70
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]butan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-ethyl-4-oxobutanoate?

The IUPAC name of [(2S)-4-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]butan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-ethyl-4-oxobutanoate (CID 162021268) is [(2S)-4-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]butan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-ethyl-4-oxobutanoate.

What is the SMILES notation for [(2S)-4-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]butan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-ethyl-4-oxobutanoate?

The canonical SMILES for [(2S)-4-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]butan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-ethyl-4-oxobutanoate is CCC(CC(=O)c1nccc(OC)c1OCOC(C)=O)C(=O)O[C@@H](C)C(Cc1ccc(OC)cc1)Cc1ccc(OC)cc1.

What is the InChIKey of [(2S)-4-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]butan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-ethyl-4-oxobutanoate?

The InChIKey is YUTXYFPTZBRXIX-CHQVSRGASA-N. The full InChI is InChI=1S/C34H41NO9/c1-7-26(20-30(37)32-33(43-21-42-23(3)36)31(41-6)16-17-35-32)34(38)44-22(2)27(18-24-8-12-28(39-4)13-9-24)19-25-10-14-29(40-5)15-11-25/h8-17,22,26-27H,7,18-21H2,1-6H3/t22-,26?/m0/s1.

What are the key properties of [(2S)-4-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]butan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-ethyl-4-oxobutanoate?

[(2S)-4-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]butan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-ethyl-4-oxobutanoate has a molecular weight of 607.70 g/mol, XLogP of 5.64, 17 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-4-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]butan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-ethyl-4-oxobutanoate is sourced from PubChem (CID 162021268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).