ethyl 3-[[2-(3-hydroxyphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-pentylamino]acetyl]amino]propanoate

C26H41N3O7 — CID 18013461

About ethyl 3-[[2-(3-hydroxyphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-pentylamino]acetyl]amino]propanoate

ethyl 3-[[2-(3-hydroxyphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-pentylamino]acetyl]amino]propanoate (PubChem CID 18013461) has the molecular formula C26H41N3O7 and a molecular weight of 507.63 g/mol. Its IUPAC name is ethyl 3-[[2-(3-hydroxyphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-pentylamino]acetyl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[[2-(3-hydroxyphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-pentylamino]acetyl]amino]propanoate
• PubChem CID: 18013461
• Molecular Formula: C26H41N3O7
• Molecular Weight: 507.63 g/mol
• Exact Mass: 507.29
• IUPAC Name: ethyl 3-[[2-(3-hydroxyphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-pentylamino]acetyl]amino]propanoate
• SMILES: CCCCCN(C(=O)C(C)NC(=O)OC(C)(C)C)C(C(=O)NCCC(=O)OCC)c1cccc(O)c1
• InChI: InChI=1S/C26H41N3O7/c1-7-9-10-16-29(24(33)18(3)28-25(34)36-26(4,5)6)22(19-12-11-13-20(30)17-19)23(32)27-15-14-21(31)35-8-2/h11-13,17-18,22,30H,7-10,14-16H2,1-6H3,(H,27,32)(H,28,34)
• InChIKey: GAMFPPWELNSUNT-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.63
LogP ≤ 5	3.43
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-hydroxyphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-pentylamino]acetyl]amino]propanoate?

The IUPAC name of ethyl 3-[[2-(3-hydroxyphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-pentylamino]acetyl]amino]propanoate (CID 18013461) is ethyl 3-[[2-(3-hydroxyphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-pentylamino]acetyl]amino]propanoate.

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

The canonical SMILES for ethyl 3-[[2-(3-hydroxyphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-pentylamino]acetyl]amino]propanoate is CCCCCN(C(=O)C(C)NC(=O)OC(C)(C)C)C(C(=O)NCCC(=O)OCC)c1cccc(O)c1.

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

The InChIKey is GAMFPPWELNSUNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41N3O7/c1-7-9-10-16-29(24(33)18(3)28-25(34)36-26(4,5)6)22(19-12-11-13-20(30)17-19)23(32)27-15-14-21(31)35-8-2/h11-13,17-18,22,30H,7-10,14-16H2,1-6H3,(H,27,32)(H,28,34).

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

ethyl 3-[[2-(3-hydroxyphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-pentylamino]acetyl]amino]propanoate has a molecular weight of 507.63 g/mol, XLogP of 3.43, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[2-(3-hydroxyphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-pentylamino]acetyl]amino]propanoate is sourced from PubChem (CID 18013461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).