ethyl 3-[[2-(2,5-dimethylphenyl)-2-[ethynyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]propanoate

C31H39N3O7 — CID 18067221

About ethyl 3-[[2-(2,5-dimethylphenyl)-2-[ethynyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]propanoate

ethyl 3-[[2-(2,5-dimethylphenyl)-2-[ethynyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]propanoate (PubChem CID 18067221) has the molecular formula C31H39N3O7 and a molecular weight of 565.67 g/mol. Its IUPAC name is ethyl 3-[[2-(2,5-dimethylphenyl)-2-[ethynyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[[2-(2,5-dimethylphenyl)-2-[ethynyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]propanoate
• PubChem CID: 18067221
• Molecular Formula: C31H39N3O7
• Molecular Weight: 565.67 g/mol
• Exact Mass: 565.28
• IUPAC Name: ethyl 3-[[2-(2,5-dimethylphenyl)-2-[ethynyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]propanoate
• SMILES: C#CN(C(=O)C(Cc1ccc(O)cc1)NC(=O)OC(C)(C)C)C(C(=O)NCCC(=O)OCC)c1cc(C)ccc1C
• InChI: InChI=1S/C31H39N3O7/c1-8-34(27(24-18-20(3)10-11-21(24)4)28(37)32-17-16-26(36)40-9-2)29(38)25(33-30(39)41-31(5,6)7)19-22-12-14-23(35)15-13-22/h1,10-15,18,25,27,35H,9,16-17,19H2,2-7H3,(H,32,37)(H,33,39)
• InChIKey: LZFAJFCMRATUEC-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.67
LogP ≤ 5	3.67
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-(2,5-dimethylphenyl)-2-[ethynyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]propanoate?

The IUPAC name of ethyl 3-[[2-(2,5-dimethylphenyl)-2-[ethynyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]propanoate (CID 18067221) is ethyl 3-[[2-(2,5-dimethylphenyl)-2-[ethynyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]propanoate.

What is the SMILES notation for ethyl 3-[[2-(2,5-dimethylphenyl)-2-[ethynyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]propanoate?

The canonical SMILES for ethyl 3-[[2-(2,5-dimethylphenyl)-2-[ethynyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]propanoate is C#CN(C(=O)C(Cc1ccc(O)cc1)NC(=O)OC(C)(C)C)C(C(=O)NCCC(=O)OCC)c1cc(C)ccc1C.

What is the InChIKey of ethyl 3-[[2-(2,5-dimethylphenyl)-2-[ethynyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]propanoate?

The InChIKey is LZFAJFCMRATUEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O7/c1-8-34(27(24-18-20(3)10-11-21(24)4)28(37)32-17-16-26(36)40-9-2)29(38)25(33-30(39)41-31(5,6)7)19-22-12-14-23(35)15-13-22/h1,10-15,18,25,27,35H,9,16-17,19H2,2-7H3,(H,32,37)(H,33,39).

What are the key properties of ethyl 3-[[2-(2,5-dimethylphenyl)-2-[ethynyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]propanoate?

ethyl 3-[[2-(2,5-dimethylphenyl)-2-[ethynyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]propanoate has a molecular weight of 565.67 g/mol, XLogP of 3.67, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[2-(2,5-dimethylphenyl)-2-[ethynyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]propanoate is sourced from PubChem (CID 18067221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).