methyl (2R)-2-[3-[3-[(E,3S)-3-acetamido-8-ethoxy-2,8-dioxooct-6-enyl]-2-oxo-1-pyridinyl]-2-oxopropyl]-4,4-dimethylpentanoate

C28H40N2O8 — CID 158977301

About methyl (2R)-2-[3-[3-[(E,3S)-3-acetamido-8-ethoxy-2,8-dioxooct-6-enyl]-2-oxo-1-pyridinyl]-2-oxopropyl]-4,4-dimethylpentanoate

methyl (2R)-2-[3-[3-[(E,3S)-3-acetamido-8-ethoxy-2,8-dioxooct-6-enyl]-2-oxo-1-pyridinyl]-2-oxopropyl]-4,4-dimethylpentanoate (PubChem CID 158977301) has the molecular formula C28H40N2O8 and a molecular weight of 532.63 g/mol. Its IUPAC name is methyl (2R)-2-[3-[3-[(E,3S)-3-acetamido-8-ethoxy-2,8-dioxooct-6-enyl]-2-oxo-1-pyridinyl]-2-oxopropyl]-4,4-dimethylpentanoate.

Molecular Properties

• Compound Name: methyl (2R)-2-[3-[3-[(E,3S)-3-acetamido-8-ethoxy-2,8-dioxooct-6-enyl]-2-oxo-1-pyridinyl]-2-oxopropyl]-4,4-dimethylpentanoate
• PubChem CID: 158977301
• Molecular Formula: C28H40N2O8
• Molecular Weight: 532.63 g/mol
• Exact Mass: 532.28
• IUPAC Name: methyl (2R)-2-[3-[3-[(E,3S)-3-acetamido-8-ethoxy-2,8-dioxooct-6-enyl]-2-oxo-1-pyridinyl]-2-oxopropyl]-4,4-dimethylpentanoate
• SMILES: CCOC(=O)/C=C/CC[C@H](NC(C)=O)C(=O)Cc1cccn(CC(=O)C[C@@H](CC(C)(C)C)C(=O)OC)c1=O
• InChI: InChI=1S/C28H40N2O8/c1-7-38-25(34)13-9-8-12-23(29-19(2)31)24(33)16-20-11-10-14-30(26(20)35)18-22(32)15-21(27(36)37-6)17-28(3,4)5/h9-11,13-14,21,23H,7-8,12,15-18H2,1-6H3,(H,29,31)/b13-9+/t21-,23-/m0/s1
• InChIKey: AAPYGIYGRBSQOS-NHMXLOLYSA-N
• XLogP: 2.55
• TPSA: 137.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.63
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[3-[3-[(E,3S)-3-acetamido-8-ethoxy-2,8-dioxooct-6-enyl]-2-oxo-1-pyridinyl]-2-oxopropyl]-4,4-dimethylpentanoate?

The IUPAC name of methyl (2R)-2-[3-[3-[(E,3S)-3-acetamido-8-ethoxy-2,8-dioxooct-6-enyl]-2-oxo-1-pyridinyl]-2-oxopropyl]-4,4-dimethylpentanoate (CID 158977301) is methyl (2R)-2-[3-[3-[(E,3S)-3-acetamido-8-ethoxy-2,8-dioxooct-6-enyl]-2-oxo-1-pyridinyl]-2-oxopropyl]-4,4-dimethylpentanoate.

What is the SMILES notation for methyl (2R)-2-[3-[3-[(E,3S)-3-acetamido-8-ethoxy-2,8-dioxooct-6-enyl]-2-oxo-1-pyridinyl]-2-oxopropyl]-4,4-dimethylpentanoate?

The canonical SMILES for methyl (2R)-2-[3-[3-[(E,3S)-3-acetamido-8-ethoxy-2,8-dioxooct-6-enyl]-2-oxo-1-pyridinyl]-2-oxopropyl]-4,4-dimethylpentanoate is CCOC(=O)/C=C/CC[C@H](NC(C)=O)C(=O)Cc1cccn(CC(=O)C[C@@H](CC(C)(C)C)C(=O)OC)c1=O.

What is the InChIKey of methyl (2R)-2-[3-[3-[(E,3S)-3-acetamido-8-ethoxy-2,8-dioxooct-6-enyl]-2-oxo-1-pyridinyl]-2-oxopropyl]-4,4-dimethylpentanoate?

The InChIKey is AAPYGIYGRBSQOS-NHMXLOLYSA-N. The full InChI is InChI=1S/C28H40N2O8/c1-7-38-25(34)13-9-8-12-23(29-19(2)31)24(33)16-20-11-10-14-30(26(20)35)18-22(32)15-21(27(36)37-6)17-28(3,4)5/h9-11,13-14,21,23H,7-8,12,15-18H2,1-6H3,(H,29,31)/b13-9+/t21-,23-/m0/s1.

What are the key properties of methyl (2R)-2-[3-[3-[(E,3S)-3-acetamido-8-ethoxy-2,8-dioxooct-6-enyl]-2-oxo-1-pyridinyl]-2-oxopropyl]-4,4-dimethylpentanoate?

methyl (2R)-2-[3-[3-[(E,3S)-3-acetamido-8-ethoxy-2,8-dioxooct-6-enyl]-2-oxo-1-pyridinyl]-2-oxopropyl]-4,4-dimethylpentanoate has a molecular weight of 532.63 g/mol, XLogP of 2.55, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-2-[3-[3-[(E,3S)-3-acetamido-8-ethoxy-2,8-dioxooct-6-enyl]-2-oxo-1-pyridinyl]-2-oxopropyl]-4,4-dimethylpentanoate is sourced from PubChem (CID 158977301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).