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

C37H55N3O7 — CID 18212368

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

ethyl 3-[[2-(3,5-dimethylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-octylamino]acetyl]amino]propanoate (PubChem CID 18212368) has the molecular formula C37H55N3O7 and a molecular weight of 653.86 g/mol. Its IUPAC name is ethyl 3-[[2-(3,5-dimethylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-octylamino]acetyl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[[2-(3,5-dimethylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-octylamino]acetyl]amino]propanoate
• PubChem CID: 18212368
• Molecular Formula: C37H55N3O7
• Molecular Weight: 653.86 g/mol
• Exact Mass: 653.40
• IUPAC Name: ethyl 3-[[2-(3,5-dimethylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-octylamino]acetyl]amino]propanoate
• SMILES: CCCCCCCCN(C(=O)C(Cc1ccc(O)cc1)NC(=O)OC(C)(C)C)C(C(=O)NCCC(=O)OCC)c1cc(C)cc(C)c1
• InChI: InChI=1S/C37H55N3O7/c1-8-10-11-12-13-14-21-40(33(29-23-26(3)22-27(4)24-29)34(43)38-20-19-32(42)46-9-2)35(44)31(39-36(45)47-37(5,6)7)25-28-15-17-30(41)18-16-28/h15-18,22-24,31,33,41H,8-14,19-21,25H2,1-7H3,(H,38,43)(H,39,45)
• InChIKey: RWWXFNKTYUEODI-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.86
LogP ≤ 5	6.44
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-(3,5-dimethylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-octylamino]acetyl]amino]propanoate?

The IUPAC name of ethyl 3-[[2-(3,5-dimethylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-octylamino]acetyl]amino]propanoate (CID 18212368) is ethyl 3-[[2-(3,5-dimethylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-octylamino]acetyl]amino]propanoate.

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

The canonical SMILES for ethyl 3-[[2-(3,5-dimethylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-octylamino]acetyl]amino]propanoate is CCCCCCCCN(C(=O)C(Cc1ccc(O)cc1)NC(=O)OC(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-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-octylamino]acetyl]amino]propanoate?

The InChIKey is RWWXFNKTYUEODI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H55N3O7/c1-8-10-11-12-13-14-21-40(33(29-23-26(3)22-27(4)24-29)34(43)38-20-19-32(42)46-9-2)35(44)31(39-36(45)47-37(5,6)7)25-28-15-17-30(41)18-16-28/h15-18,22-24,31,33,41H,8-14,19-21,25H2,1-7H3,(H,38,43)(H,39,45).

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

ethyl 3-[[2-(3,5-dimethylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-octylamino]acetyl]amino]propanoate has a molecular weight of 653.86 g/mol, XLogP of 6.44, 18 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[2-(3,5-dimethylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-octylamino]acetyl]amino]propanoate is sourced from PubChem (CID 18212368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).