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

C36H53N3O7 — CID 18212113

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

ethyl 3-[[2-(2,4-dimethylphenyl)-2-[heptyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]propanoate (PubChem CID 18212113) has the molecular formula C36H53N3O7 and a molecular weight of 639.83 g/mol. Its IUPAC name is ethyl 3-[[2-(2,4-dimethylphenyl)-2-[heptyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[[2-(2,4-dimethylphenyl)-2-[heptyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]propanoate
• PubChem CID: 18212113
• Molecular Formula: C36H53N3O7
• Molecular Weight: 639.83 g/mol
• Exact Mass: 639.39
• IUPAC Name: ethyl 3-[[2-(2,4-dimethylphenyl)-2-[heptyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]propanoate
• SMILES: CCCCCCCN(C(=O)C(Cc1ccc(O)cc1)NC(=O)OC(C)(C)C)C(C(=O)NCCC(=O)OCC)c1ccc(C)cc1C
• InChI: InChI=1S/C36H53N3O7/c1-8-10-11-12-13-22-39(32(29-19-14-25(3)23-26(29)4)33(42)37-21-20-31(41)45-9-2)34(43)30(38-35(44)46-36(5,6)7)24-27-15-17-28(40)18-16-27/h14-19,23,30,32,40H,8-13,20-22,24H2,1-7H3,(H,37,42)(H,38,44)
• InChIKey: OLBFBFWUAFGLSB-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.83
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl 3-[[2-(2,4-dimethylphenyl)-2-[heptyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]propanoate (CID 18212113) is ethyl 3-[[2-(2,4-dimethylphenyl)-2-[heptyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]propanoate.

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

The canonical SMILES for ethyl 3-[[2-(2,4-dimethylphenyl)-2-[heptyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]propanoate is CCCCCCCN(C(=O)C(Cc1ccc(O)cc1)NC(=O)OC(C)(C)C)C(C(=O)NCCC(=O)OCC)c1ccc(C)cc1C.

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

The InChIKey is OLBFBFWUAFGLSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H53N3O7/c1-8-10-11-12-13-22-39(32(29-19-14-25(3)23-26(29)4)33(42)37-21-20-31(41)45-9-2)34(43)30(38-35(44)46-36(5,6)7)24-27-15-17-28(40)18-16-27/h14-19,23,30,32,40H,8-13,20-22,24H2,1-7H3,(H,37,42)(H,38,44).

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

ethyl 3-[[2-(2,4-dimethylphenyl)-2-[heptyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]propanoate has a molecular weight of 639.83 g/mol, XLogP of 6.05, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[2-(2,4-dimethylphenyl)-2-[heptyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]propanoate is sourced from PubChem (CID 18212113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).