2-methoxyethyl (5S)-7-[1-(5-ethyl-2-oxoheptyl)-2-oxo-3-pyridinyl]-5-[(3-methylimidazole-4-carbonyl)amino]-2,6-dioxoheptanoate

C29H40N4O8 — CID 162188950

About 2-methoxyethyl (5S)-7-[1-(5-ethyl-2-oxoheptyl)-2-oxo-3-pyridinyl]-5-[(3-methylimidazole-4-carbonyl)amino]-2,6-dioxoheptanoate

2-methoxyethyl (5S)-7-[1-(5-ethyl-2-oxoheptyl)-2-oxo-3-pyridinyl]-5-[(3-methylimidazole-4-carbonyl)amino]-2,6-dioxoheptanoate (PubChem CID 162188950) has the molecular formula C29H40N4O8 and a molecular weight of 572.66 g/mol. Its IUPAC name is 2-methoxyethyl (5S)-7-[1-(5-ethyl-2-oxoheptyl)-2-oxo-3-pyridinyl]-5-[(3-methylimidazole-4-carbonyl)amino]-2,6-dioxoheptanoate.

Molecular Properties

• Compound Name: 2-methoxyethyl (5S)-7-[1-(5-ethyl-2-oxoheptyl)-2-oxo-3-pyridinyl]-5-[(3-methylimidazole-4-carbonyl)amino]-2,6-dioxoheptanoate
• PubChem CID: 162188950
• Molecular Formula: C29H40N4O8
• Molecular Weight: 572.66 g/mol
• Exact Mass: 572.28
• IUPAC Name: 2-methoxyethyl (5S)-7-[1-(5-ethyl-2-oxoheptyl)-2-oxo-3-pyridinyl]-5-[(3-methylimidazole-4-carbonyl)amino]-2,6-dioxoheptanoate
• SMILES: CCC(CC)CCC(=O)Cn1cccc(CC(=O)[C@H](CCC(=O)C(=O)OCCOC)NC(=O)c2cncn2C)c1=O
• InChI: InChI=1S/C29H40N4O8/c1-5-20(6-2)9-10-22(34)18-33-13-7-8-21(28(33)38)16-26(36)23(31-27(37)24-17-30-19-32(24)3)11-12-25(35)29(39)41-15-14-40-4/h7-8,13,17,19-20,23H,5-6,9-12,14-16,18H2,1-4H3,(H,31,37)/t23-/m0/s1
• InChIKey: ZQAQPODDPMUVHD-QHCPKHFHSA-N
• XLogP: 1.82
• TPSA: 155.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.66
LogP ≤ 5	1.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl (5S)-7-[1-(5-ethyl-2-oxoheptyl)-2-oxo-3-pyridinyl]-5-[(3-methylimidazole-4-carbonyl)amino]-2,6-dioxoheptanoate?

The IUPAC name of 2-methoxyethyl (5S)-7-[1-(5-ethyl-2-oxoheptyl)-2-oxo-3-pyridinyl]-5-[(3-methylimidazole-4-carbonyl)amino]-2,6-dioxoheptanoate (CID 162188950) is 2-methoxyethyl (5S)-7-[1-(5-ethyl-2-oxoheptyl)-2-oxo-3-pyridinyl]-5-[(3-methylimidazole-4-carbonyl)amino]-2,6-dioxoheptanoate.

What is the SMILES notation for 2-methoxyethyl (5S)-7-[1-(5-ethyl-2-oxoheptyl)-2-oxo-3-pyridinyl]-5-[(3-methylimidazole-4-carbonyl)amino]-2,6-dioxoheptanoate?

The canonical SMILES for 2-methoxyethyl (5S)-7-[1-(5-ethyl-2-oxoheptyl)-2-oxo-3-pyridinyl]-5-[(3-methylimidazole-4-carbonyl)amino]-2,6-dioxoheptanoate is CCC(CC)CCC(=O)Cn1cccc(CC(=O)[C@H](CCC(=O)C(=O)OCCOC)NC(=O)c2cncn2C)c1=O.

What is the InChIKey of 2-methoxyethyl (5S)-7-[1-(5-ethyl-2-oxoheptyl)-2-oxo-3-pyridinyl]-5-[(3-methylimidazole-4-carbonyl)amino]-2,6-dioxoheptanoate?

The InChIKey is ZQAQPODDPMUVHD-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H40N4O8/c1-5-20(6-2)9-10-22(34)18-33-13-7-8-21(28(33)38)16-26(36)23(31-27(37)24-17-30-19-32(24)3)11-12-25(35)29(39)41-15-14-40-4/h7-8,13,17,19-20,23H,5-6,9-12,14-16,18H2,1-4H3,(H,31,37)/t23-/m0/s1.

What are the key properties of 2-methoxyethyl (5S)-7-[1-(5-ethyl-2-oxoheptyl)-2-oxo-3-pyridinyl]-5-[(3-methylimidazole-4-carbonyl)amino]-2,6-dioxoheptanoate?

2-methoxyethyl (5S)-7-[1-(5-ethyl-2-oxoheptyl)-2-oxo-3-pyridinyl]-5-[(3-methylimidazole-4-carbonyl)amino]-2,6-dioxoheptanoate has a molecular weight of 572.66 g/mol, XLogP of 1.82, 19 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl (5S)-7-[1-(5-ethyl-2-oxoheptyl)-2-oxo-3-pyridinyl]-5-[(3-methylimidazole-4-carbonyl)amino]-2,6-dioxoheptanoate is sourced from PubChem (CID 162188950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).