ethyl 3-[[2-(3,5-dimethylphenyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-prop-2-enylamino]acetyl]amino]propanoate

C28H43N3O6 — CID 18039201

About ethyl 3-[[2-(3,5-dimethylphenyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-prop-2-enylamino]acetyl]amino]propanoate

ethyl 3-[[2-(3,5-dimethylphenyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-prop-2-enylamino]acetyl]amino]propanoate (PubChem CID 18039201) has the molecular formula C28H43N3O6 and a molecular weight of 517.67 g/mol. Its IUPAC name is ethyl 3-[[2-(3,5-dimethylphenyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-prop-2-enylamino]acetyl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[[2-(3,5-dimethylphenyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-prop-2-enylamino]acetyl]amino]propanoate
• PubChem CID: 18039201
• Molecular Formula: C28H43N3O6
• Molecular Weight: 517.67 g/mol
• Exact Mass: 517.32
• IUPAC Name: ethyl 3-[[2-(3,5-dimethylphenyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-prop-2-enylamino]acetyl]amino]propanoate
• SMILES: C=CCN(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)C(C(=O)NCCC(=O)OCC)c1cc(C)cc(C)c1
• InChI: InChI=1S/C28H43N3O6/c1-10-14-31(26(34)23(18(3)4)30-27(35)37-28(7,8)9)24(21-16-19(5)15-20(6)17-21)25(33)29-13-12-22(32)36-11-2/h10,15-18,23-24H,1,11-14H2,2-9H3,(H,29,33)(H,30,35)
• InChIKey: CZEXWVYKJIKGEW-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.67
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-(3,5-dimethylphenyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-prop-2-enylamino]acetyl]amino]propanoate?

The IUPAC name of ethyl 3-[[2-(3,5-dimethylphenyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-prop-2-enylamino]acetyl]amino]propanoate (CID 18039201) is ethyl 3-[[2-(3,5-dimethylphenyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-prop-2-enylamino]acetyl]amino]propanoate.

What is the SMILES notation for ethyl 3-[[2-(3,5-dimethylphenyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-prop-2-enylamino]acetyl]amino]propanoate?

The canonical SMILES for ethyl 3-[[2-(3,5-dimethylphenyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-prop-2-enylamino]acetyl]amino]propanoate is C=CCN(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)C(C(=O)NCCC(=O)OCC)c1cc(C)cc(C)c1.

What is the InChIKey of ethyl 3-[[2-(3,5-dimethylphenyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-prop-2-enylamino]acetyl]amino]propanoate?

The InChIKey is CZEXWVYKJIKGEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43N3O6/c1-10-14-31(26(34)23(18(3)4)30-27(35)37-28(7,8)9)24(21-16-19(5)15-20(6)17-21)25(33)29-13-12-22(32)36-11-2/h10,15-18,23-24H,1,11-14H2,2-9H3,(H,29,33)(H,30,35).

What are the key properties of ethyl 3-[[2-(3,5-dimethylphenyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-prop-2-enylamino]acetyl]amino]propanoate?

ethyl 3-[[2-(3,5-dimethylphenyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-prop-2-enylamino]acetyl]amino]propanoate has a molecular weight of 517.67 g/mol, XLogP of 3.98, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[2-(3,5-dimethylphenyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-prop-2-enylamino]acetyl]amino]propanoate is sourced from PubChem (CID 18039201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).