ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-ethynylamino]-2-(2,6-dimethylphenyl)acetyl]amino]propanoate

C26H36N4O7 — CID 18050106

About ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-ethynylamino]-2-(2,6-dimethylphenyl)acetyl]amino]propanoate

ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-ethynylamino]-2-(2,6-dimethylphenyl)acetyl]amino]propanoate (PubChem CID 18050106) has the molecular formula C26H36N4O7 and a molecular weight of 516.60 g/mol. Its IUPAC name is ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-ethynylamino]-2-(2,6-dimethylphenyl)acetyl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-ethynylamino]-2-(2,6-dimethylphenyl)acetyl]amino]propanoate
• PubChem CID: 18050106
• Molecular Formula: C26H36N4O7
• Molecular Weight: 516.60 g/mol
• Exact Mass: 516.26
• IUPAC Name: ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-ethynylamino]-2-(2,6-dimethylphenyl)acetyl]amino]propanoate
• SMILES: C#CN(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NCCC(=O)OCC)c1c(C)cccc1C
• InChI: InChI=1S/C26H36N4O7/c1-8-30(24(34)18(15-19(27)31)29-25(35)37-26(5,6)7)22(21-16(3)11-10-12-17(21)4)23(33)28-14-13-20(32)36-9-2/h1,10-12,18,22H,9,13-15H2,2-7H3,(H2,27,31)(H,28,33)(H,29,35)
• InChIKey: MLJNJFDNOFPNMI-UHFFFAOYSA-N
• XLogP: 1.60
• TPSA: 157.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.60
LogP ≤ 5	1.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-ethynylamino]-2-(2,6-dimethylphenyl)acetyl]amino]propanoate?

The IUPAC name of ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-ethynylamino]-2-(2,6-dimethylphenyl)acetyl]amino]propanoate (CID 18050106) is ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-ethynylamino]-2-(2,6-dimethylphenyl)acetyl]amino]propanoate.

What is the SMILES notation for ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-ethynylamino]-2-(2,6-dimethylphenyl)acetyl]amino]propanoate?

The canonical SMILES for ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-ethynylamino]-2-(2,6-dimethylphenyl)acetyl]amino]propanoate is C#CN(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NCCC(=O)OCC)c1c(C)cccc1C.

What is the InChIKey of ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-ethynylamino]-2-(2,6-dimethylphenyl)acetyl]amino]propanoate?

The InChIKey is MLJNJFDNOFPNMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O7/c1-8-30(24(34)18(15-19(27)31)29-25(35)37-26(5,6)7)22(21-16(3)11-10-12-17(21)4)23(33)28-14-13-20(32)36-9-2/h1,10-12,18,22H,9,13-15H2,2-7H3,(H2,27,31)(H,28,33)(H,29,35).

What are the key properties of ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-ethynylamino]-2-(2,6-dimethylphenyl)acetyl]amino]propanoate?

ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-ethynylamino]-2-(2,6-dimethylphenyl)acetyl]amino]propanoate has a molecular weight of 516.60 g/mol, XLogP of 1.60, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-ethynylamino]-2-(2,6-dimethylphenyl)acetyl]amino]propanoate is sourced from PubChem (CID 18050106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).