N-[(2R)-4-hydroxy-2-methyl-1-(methylamino)-1,3-dioxobutan-2-yl]-4-[(E)-7-methoxyhept-3-en-1-ynyl]-N-methylbenzamide;4-[(E)-7-methoxyhept-3-en-1-ynyl]-N-methyl-N-[(2R)-2-methyl-1-(methylamino)-4-(oxan-2-yloxy)-1,3-dioxobutan-2-yl]benzamide

C49H64N4O11 — CID 161417861

About N-[(2R)-4-hydroxy-2-methyl-1-(methylamino)-1,3-dioxobutan-2-yl]-4-[(E)-7-methoxyhept-3-en-1-ynyl]-N-methylbenzamide;4-[(E)-7-methoxyhept-3-en-1-ynyl]-N-methyl-N-[(2R)-2-methyl-1-(methylamino)-4-(oxan-2-yloxy)-1,3-dioxobutan-2-yl]benzamide

N-[(2R)-4-hydroxy-2-methyl-1-(methylamino)-1,3-dioxobutan-2-yl]-4-[(E)-7-methoxyhept-3-en-1-ynyl]-N-methylbenzamide;4-[(E)-7-methoxyhept-3-en-1-ynyl]-N-methyl-N-[(2R)-2-methyl-1-(methylamino)-4-(oxan-2-yloxy)-1,3-dioxobutan-2-yl]benzamide (PubChem CID 161417861) has the molecular formula C49H64N4O11 and a molecular weight of 885.07 g/mol. Its IUPAC name is N-[(2R)-4-hydroxy-2-methyl-1-(methylamino)-1,3-dioxobutan-2-yl]-4-[(E)-7-methoxyhept-3-en-1-ynyl]-N-methylbenzamide;4-[(E)-7-methoxyhept-3-en-1-ynyl]-N-methyl-N-[(2R)-2-methyl-1-(methylamino)-4-(oxan-2-yloxy)-1,3-dioxobutan-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(2R)-4-hydroxy-2-methyl-1-(methylamino)-1,3-dioxobutan-2-yl]-4-[(E)-7-methoxyhept-3-en-1-ynyl]-N-methylbenzamide;4-[(E)-7-methoxyhept-3-en-1-ynyl]-N-methyl-N-[(2R)-2-methyl-1-(methylamino)-4-(oxan-2-yloxy)-1,3-dioxobutan-2-yl]benzamide
• PubChem CID: 161417861
• Molecular Formula: C49H64N4O11
• Molecular Weight: 885.07 g/mol
• Exact Mass: 884.46
• IUPAC Name: N-[(2R)-4-hydroxy-2-methyl-1-(methylamino)-1,3-dioxobutan-2-yl]-4-[(E)-7-methoxyhept-3-en-1-ynyl]-N-methylbenzamide;4-[(E)-7-methoxyhept-3-en-1-ynyl]-N-methyl-N-[(2R)-2-methyl-1-(methylamino)-4-(oxan-2-yloxy)-1,3-dioxobutan-2-yl]benzamide
• SMILES: CNC(=O)[C@@](C)(C(=O)CO)N(C)C(=O)c1ccc(C#C/C=C/CCCOC)cc1.CNC(=O)[C@@](C)(C(=O)COC1CCCCO1)N(C)C(=O)c1ccc(C#C/C=C/CCCOC)cc1
• InChI: InChI=1S/C27H36N2O6.C22H28N2O5/c1-27(26(32)28-2,23(30)20-35-24-13-9-11-19-34-24)29(3)25(31)22-16-14-21(15-17-22)12-8-6-5-7-10-18-33-4;1-22(19(26)16-25,21(28)23-2)24(3)20(27)18-13-11-17(12-14-18)10-8-6-5-7-9-15-29-4/h5-6,14-17,24H,7,9-11,13,18-20H2,1-4H3,(H,28,32);5-6,11-14,25H,7,9,15-16H2,1-4H3,(H,23,28)/b2*6-5+/t24?,27-;22-/m11/s1
• InChIKey: VWIBHDYYBRHKGJ-LUWCIVFCSA-N
• XLogP: 3.87
• TPSA: 190.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	885.07
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-4-hydroxy-2-methyl-1-(methylamino)-1,3-dioxobutan-2-yl]-4-[(E)-7-methoxyhept-3-en-1-ynyl]-N-methylbenzamide;4-[(E)-7-methoxyhept-3-en-1-ynyl]-N-methyl-N-[(2R)-2-methyl-1-(methylamino)-4-(oxan-2-yloxy)-1,3-dioxobutan-2-yl]benzamide?

The IUPAC name of N-[(2R)-4-hydroxy-2-methyl-1-(methylamino)-1,3-dioxobutan-2-yl]-4-[(E)-7-methoxyhept-3-en-1-ynyl]-N-methylbenzamide;4-[(E)-7-methoxyhept-3-en-1-ynyl]-N-methyl-N-[(2R)-2-methyl-1-(methylamino)-4-(oxan-2-yloxy)-1,3-dioxobutan-2-yl]benzamide (CID 161417861) is N-[(2R)-4-hydroxy-2-methyl-1-(methylamino)-1,3-dioxobutan-2-yl]-4-[(E)-7-methoxyhept-3-en-1-ynyl]-N-methylbenzamide;4-[(E)-7-methoxyhept-3-en-1-ynyl]-N-methyl-N-[(2R)-2-methyl-1-(methylamino)-4-(oxan-2-yloxy)-1,3-dioxobutan-2-yl]benzamide.

What is the SMILES notation for N-[(2R)-4-hydroxy-2-methyl-1-(methylamino)-1,3-dioxobutan-2-yl]-4-[(E)-7-methoxyhept-3-en-1-ynyl]-N-methylbenzamide;4-[(E)-7-methoxyhept-3-en-1-ynyl]-N-methyl-N-[(2R)-2-methyl-1-(methylamino)-4-(oxan-2-yloxy)-1,3-dioxobutan-2-yl]benzamide?

The canonical SMILES for N-[(2R)-4-hydroxy-2-methyl-1-(methylamino)-1,3-dioxobutan-2-yl]-4-[(E)-7-methoxyhept-3-en-1-ynyl]-N-methylbenzamide;4-[(E)-7-methoxyhept-3-en-1-ynyl]-N-methyl-N-[(2R)-2-methyl-1-(methylamino)-4-(oxan-2-yloxy)-1,3-dioxobutan-2-yl]benzamide is CNC(=O)[C@@](C)(C(=O)CO)N(C)C(=O)c1ccc(C#C/C=C/CCCOC)cc1.CNC(=O)[C@@](C)(C(=O)COC1CCCCO1)N(C)C(=O)c1ccc(C#C/C=C/CCCOC)cc1.

What is the InChIKey of N-[(2R)-4-hydroxy-2-methyl-1-(methylamino)-1,3-dioxobutan-2-yl]-4-[(E)-7-methoxyhept-3-en-1-ynyl]-N-methylbenzamide;4-[(E)-7-methoxyhept-3-en-1-ynyl]-N-methyl-N-[(2R)-2-methyl-1-(methylamino)-4-(oxan-2-yloxy)-1,3-dioxobutan-2-yl]benzamide?

The InChIKey is VWIBHDYYBRHKGJ-LUWCIVFCSA-N. The full InChI is InChI=1S/C27H36N2O6.C22H28N2O5/c1-27(26(32)28-2,23(30)20-35-24-13-9-11-19-34-24)29(3)25(31)22-16-14-21(15-17-22)12-8-6-5-7-10-18-33-4;1-22(19(26)16-25,21(28)23-2)24(3)20(27)18-13-11-17(12-14-18)10-8-6-5-7-9-15-29-4/h5-6,14-17,24H,7,9-11,13,18-20H2,1-4H3,(H,28,32);5-6,11-14,25H,7,9,15-16H2,1-4H3,(H,23,28)/b2*6-5+/t24?,27-;22-/m11/s1.

What are the key properties of N-[(2R)-4-hydroxy-2-methyl-1-(methylamino)-1,3-dioxobutan-2-yl]-4-[(E)-7-methoxyhept-3-en-1-ynyl]-N-methylbenzamide;4-[(E)-7-methoxyhept-3-en-1-ynyl]-N-methyl-N-[(2R)-2-methyl-1-(methylamino)-4-(oxan-2-yloxy)-1,3-dioxobutan-2-yl]benzamide?

N-[(2R)-4-hydroxy-2-methyl-1-(methylamino)-1,3-dioxobutan-2-yl]-4-[(E)-7-methoxyhept-3-en-1-ynyl]-N-methylbenzamide;4-[(E)-7-methoxyhept-3-en-1-ynyl]-N-methyl-N-[(2R)-2-methyl-1-(methylamino)-4-(oxan-2-yloxy)-1,3-dioxobutan-2-yl]benzamide has a molecular weight of 885.07 g/mol, XLogP of 3.87, 20 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-4-hydroxy-2-methyl-1-(methylamino)-1,3-dioxobutan-2-yl]-4-[(E)-7-methoxyhept-3-en-1-ynyl]-N-methylbenzamide;4-[(E)-7-methoxyhept-3-en-1-ynyl]-N-methyl-N-[(2R)-2-methyl-1-(methylamino)-4-(oxan-2-yloxy)-1,3-dioxobutan-2-yl]benzamide is sourced from PubChem (CID 161417861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).