ethyl (E,6S)-6-acetamido-8-[1-[(4S)-4-methoxycarbonyl-5-methyl-2-oxohexyl]-2-oxo-3-pyridinyl]-7-oxooct-2-enoate

C26H36N2O8 — CID 159743470

About ethyl (E,6S)-6-acetamido-8-[1-[(4S)-4-methoxycarbonyl-5-methyl-2-oxohexyl]-2-oxo-3-pyridinyl]-7-oxooct-2-enoate

ethyl (E,6S)-6-acetamido-8-[1-[(4S)-4-methoxycarbonyl-5-methyl-2-oxohexyl]-2-oxo-3-pyridinyl]-7-oxooct-2-enoate (PubChem CID 159743470) has the molecular formula C26H36N2O8 and a molecular weight of 504.58 g/mol. Its IUPAC name is ethyl (E,6S)-6-acetamido-8-[1-[(4S)-4-methoxycarbonyl-5-methyl-2-oxohexyl]-2-oxo-3-pyridinyl]-7-oxooct-2-enoate.

Molecular Properties

• Compound Name: ethyl (E,6S)-6-acetamido-8-[1-[(4S)-4-methoxycarbonyl-5-methyl-2-oxohexyl]-2-oxo-3-pyridinyl]-7-oxooct-2-enoate
• PubChem CID: 159743470
• Molecular Formula: C26H36N2O8
• Molecular Weight: 504.58 g/mol
• Exact Mass: 504.25
• IUPAC Name: ethyl (E,6S)-6-acetamido-8-[1-[(4S)-4-methoxycarbonyl-5-methyl-2-oxohexyl]-2-oxo-3-pyridinyl]-7-oxooct-2-enoate
• SMILES: CCOC(=O)/C=C/CC[C@H](NC(C)=O)C(=O)Cc1cccn(CC(=O)C[C@H](C(=O)OC)C(C)C)c1=O
• InChI: InChI=1S/C26H36N2O8/c1-6-36-24(32)12-8-7-11-22(27-18(4)29)23(31)14-19-10-9-13-28(25(19)33)16-20(30)15-21(17(2)3)26(34)35-5/h8-10,12-13,17,21-22H,6-7,11,14-16H2,1-5H3,(H,27,29)/b12-8+/t21-,22-/m0/s1
• InChIKey: NCTGXDWXECRKNT-GQOFFSDZSA-N
• XLogP: 1.77
• TPSA: 137.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.58
LogP ≤ 5	1.77
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 ethyl (E,6S)-6-acetamido-8-[1-[(4S)-4-methoxycarbonyl-5-methyl-2-oxohexyl]-2-oxo-3-pyridinyl]-7-oxooct-2-enoate?

The IUPAC name of ethyl (E,6S)-6-acetamido-8-[1-[(4S)-4-methoxycarbonyl-5-methyl-2-oxohexyl]-2-oxo-3-pyridinyl]-7-oxooct-2-enoate (CID 159743470) is ethyl (E,6S)-6-acetamido-8-[1-[(4S)-4-methoxycarbonyl-5-methyl-2-oxohexyl]-2-oxo-3-pyridinyl]-7-oxooct-2-enoate.

What is the SMILES notation for ethyl (E,6S)-6-acetamido-8-[1-[(4S)-4-methoxycarbonyl-5-methyl-2-oxohexyl]-2-oxo-3-pyridinyl]-7-oxooct-2-enoate?

The canonical SMILES for ethyl (E,6S)-6-acetamido-8-[1-[(4S)-4-methoxycarbonyl-5-methyl-2-oxohexyl]-2-oxo-3-pyridinyl]-7-oxooct-2-enoate is CCOC(=O)/C=C/CC[C@H](NC(C)=O)C(=O)Cc1cccn(CC(=O)C[C@H](C(=O)OC)C(C)C)c1=O.

What is the InChIKey of ethyl (E,6S)-6-acetamido-8-[1-[(4S)-4-methoxycarbonyl-5-methyl-2-oxohexyl]-2-oxo-3-pyridinyl]-7-oxooct-2-enoate?

The InChIKey is NCTGXDWXECRKNT-GQOFFSDZSA-N. The full InChI is InChI=1S/C26H36N2O8/c1-6-36-24(32)12-8-7-11-22(27-18(4)29)23(31)14-19-10-9-13-28(25(19)33)16-20(30)15-21(17(2)3)26(34)35-5/h8-10,12-13,17,21-22H,6-7,11,14-16H2,1-5H3,(H,27,29)/b12-8+/t21-,22-/m0/s1.

What are the key properties of ethyl (E,6S)-6-acetamido-8-[1-[(4S)-4-methoxycarbonyl-5-methyl-2-oxohexyl]-2-oxo-3-pyridinyl]-7-oxooct-2-enoate?

ethyl (E,6S)-6-acetamido-8-[1-[(4S)-4-methoxycarbonyl-5-methyl-2-oxohexyl]-2-oxo-3-pyridinyl]-7-oxooct-2-enoate has a molecular weight of 504.58 g/mol, XLogP of 1.77, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (E,6S)-6-acetamido-8-[1-[(4S)-4-methoxycarbonyl-5-methyl-2-oxohexyl]-2-oxo-3-pyridinyl]-7-oxooct-2-enoate is sourced from PubChem (CID 159743470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).