methyl (E,6S)-7-[[1-[2-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[(1-methylimidazole-4-carbonyl)amino]-7-oxohept-2-enoate

C26H36N6O6 — CID 168775562

About methyl (E,6S)-7-[[1-[2-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[(1-methylimidazole-4-carbonyl)amino]-7-oxohept-2-enoate

methyl (E,6S)-7-[[1-[2-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[(1-methylimidazole-4-carbonyl)amino]-7-oxohept-2-enoate (PubChem CID 168775562) has the molecular formula C26H36N6O6 and a molecular weight of 528.61 g/mol. Its IUPAC name is methyl (E,6S)-7-[[1-[2-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[(1-methylimidazole-4-carbonyl)amino]-7-oxohept-2-enoate.

Molecular Properties

• Compound Name: methyl (E,6S)-7-[[1-[2-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[(1-methylimidazole-4-carbonyl)amino]-7-oxohept-2-enoate
• PubChem CID: 168775562
• Molecular Formula: C26H36N6O6
• Molecular Weight: 528.61 g/mol
• Exact Mass: 528.27
• IUPAC Name: methyl (E,6S)-7-[[1-[2-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[(1-methylimidazole-4-carbonyl)amino]-7-oxohept-2-enoate
• SMILES: CCC(CC)CNC(=O)Cn1cccc(NC(=O)[C@H](CC/C=C/C(=O)OC)NC(=O)c2cn(C)cn2)c1=O
• InChI: InChI=1S/C26H36N6O6/c1-5-18(6-2)14-27-22(33)16-32-13-9-11-20(26(32)37)30-24(35)19(10-7-8-12-23(34)38-4)29-25(36)21-15-31(3)17-28-21/h8-9,11-13,15,17-19H,5-7,10,14,16H2,1-4H3,(H,27,33)(H,29,36)(H,30,35)/b12-8+/t19-/m0/s1
• InChIKey: TUGXQJSOJVUJEA-BEBFYNPSSA-N
• XLogP: 1.38
• TPSA: 153.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.61
LogP ≤ 5	1.38
H-Bond Donors ≤ 5	3
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 (E,6S)-7-[[1-[2-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[(1-methylimidazole-4-carbonyl)amino]-7-oxohept-2-enoate?

The IUPAC name of methyl (E,6S)-7-[[1-[2-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[(1-methylimidazole-4-carbonyl)amino]-7-oxohept-2-enoate (CID 168775562) is methyl (E,6S)-7-[[1-[2-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[(1-methylimidazole-4-carbonyl)amino]-7-oxohept-2-enoate.

What is the SMILES notation for methyl (E,6S)-7-[[1-[2-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[(1-methylimidazole-4-carbonyl)amino]-7-oxohept-2-enoate?

The canonical SMILES for methyl (E,6S)-7-[[1-[2-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[(1-methylimidazole-4-carbonyl)amino]-7-oxohept-2-enoate is CCC(CC)CNC(=O)Cn1cccc(NC(=O)[C@H](CC/C=C/C(=O)OC)NC(=O)c2cn(C)cn2)c1=O.

What is the InChIKey of methyl (E,6S)-7-[[1-[2-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[(1-methylimidazole-4-carbonyl)amino]-7-oxohept-2-enoate?

The InChIKey is TUGXQJSOJVUJEA-BEBFYNPSSA-N. The full InChI is InChI=1S/C26H36N6O6/c1-5-18(6-2)14-27-22(33)16-32-13-9-11-20(26(32)37)30-24(35)19(10-7-8-12-23(34)38-4)29-25(36)21-15-31(3)17-28-21/h8-9,11-13,15,17-19H,5-7,10,14,16H2,1-4H3,(H,27,33)(H,29,36)(H,30,35)/b12-8+/t19-/m0/s1.

What are the key properties of methyl (E,6S)-7-[[1-[2-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[(1-methylimidazole-4-carbonyl)amino]-7-oxohept-2-enoate?

methyl (E,6S)-7-[[1-[2-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[(1-methylimidazole-4-carbonyl)amino]-7-oxohept-2-enoate has a molecular weight of 528.61 g/mol, XLogP of 1.38, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E,6S)-7-[[1-[2-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[(1-methylimidazole-4-carbonyl)amino]-7-oxohept-2-enoate is sourced from PubChem (CID 168775562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).