ethyl 3-[[2-(4-ethylphenyl)-2-[heptyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]propanoate

C33H55N3O6 — CID 18048876

About ethyl 3-[[2-(4-ethylphenyl)-2-[heptyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]propanoate

ethyl 3-[[2-(4-ethylphenyl)-2-[heptyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]propanoate (PubChem CID 18048876) has the molecular formula C33H55N3O6 and a molecular weight of 589.82 g/mol. Its IUPAC name is ethyl 3-[[2-(4-ethylphenyl)-2-[heptyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[[2-(4-ethylphenyl)-2-[heptyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]propanoate
• PubChem CID: 18048876
• Molecular Formula: C33H55N3O6
• Molecular Weight: 589.82 g/mol
• Exact Mass: 589.41
• IUPAC Name: ethyl 3-[[2-(4-ethylphenyl)-2-[heptyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]propanoate
• SMILES: CCCCCCCN(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C(C(=O)NCCC(=O)OCC)c1ccc(CC)cc1
• InChI: InChI=1S/C33H55N3O6/c1-9-12-13-14-15-22-36(31(39)27(23-24(4)5)35-32(40)42-33(6,7)8)29(26-18-16-25(10-2)17-19-26)30(38)34-21-20-28(37)41-11-3/h16-19,24,27,29H,9-15,20-23H2,1-8H3,(H,34,38)(H,35,40)
• InChIKey: NEKYFYBWNKEUKX-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.82
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-(4-ethylphenyl)-2-[heptyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]propanoate?

The IUPAC name of ethyl 3-[[2-(4-ethylphenyl)-2-[heptyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]propanoate (CID 18048876) is ethyl 3-[[2-(4-ethylphenyl)-2-[heptyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]propanoate.

What is the SMILES notation for ethyl 3-[[2-(4-ethylphenyl)-2-[heptyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]propanoate?

The canonical SMILES for ethyl 3-[[2-(4-ethylphenyl)-2-[heptyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]propanoate is CCCCCCCN(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C(C(=O)NCCC(=O)OCC)c1ccc(CC)cc1.

What is the InChIKey of ethyl 3-[[2-(4-ethylphenyl)-2-[heptyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]propanoate?

The InChIKey is NEKYFYBWNKEUKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H55N3O6/c1-9-12-13-14-15-22-36(31(39)27(23-24(4)5)35-32(40)42-33(6,7)8)29(26-18-16-25(10-2)17-19-26)30(38)34-21-20-28(37)41-11-3/h16-19,24,27,29H,9-15,20-23H2,1-8H3,(H,34,38)(H,35,40).

What are the key properties of ethyl 3-[[2-(4-ethylphenyl)-2-[heptyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]propanoate?

ethyl 3-[[2-(4-ethylphenyl)-2-[heptyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]propanoate has a molecular weight of 589.82 g/mol, XLogP of 6.10, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[2-(4-ethylphenyl)-2-[heptyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]propanoate is sourced from PubChem (CID 18048876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).