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

C31H51N3O7 — CID 18037866

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

ethyl 3-[[2-(2,5-dimethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-octylamino]acetyl]amino]propanoate (PubChem CID 18037866) has the molecular formula C31H51N3O7 and a molecular weight of 577.76 g/mol. Its IUPAC name is ethyl 3-[[2-(2,5-dimethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-octylamino]acetyl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[[2-(2,5-dimethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-octylamino]acetyl]amino]propanoate
• PubChem CID: 18037866
• Molecular Formula: C31H51N3O7
• Molecular Weight: 577.76 g/mol
• Exact Mass: 577.37
• IUPAC Name: ethyl 3-[[2-(2,5-dimethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-octylamino]acetyl]amino]propanoate
• SMILES: CCCCCCCCN(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C(=O)NCCC(=O)OCC)c1cc(C)ccc1C
• InChI: InChI=1S/C31H51N3O7/c1-8-10-11-12-13-14-19-34(29(38)25(21-35)33-30(39)41-31(5,6)7)27(24-20-22(3)15-16-23(24)4)28(37)32-18-17-26(36)40-9-2/h15-16,20,25,27,35H,8-14,17-19,21H2,1-7H3,(H,32,37)(H,33,39)
• InChIKey: RXSXUDBJEHWFDF-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.76
LogP ≤ 5	4.49
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-(2,5-dimethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-octylamino]acetyl]amino]propanoate?

The IUPAC name of ethyl 3-[[2-(2,5-dimethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-octylamino]acetyl]amino]propanoate (CID 18037866) is ethyl 3-[[2-(2,5-dimethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-octylamino]acetyl]amino]propanoate.

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

The canonical SMILES for ethyl 3-[[2-(2,5-dimethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-octylamino]acetyl]amino]propanoate is CCCCCCCCN(C(=O)C(CO)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-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-octylamino]acetyl]amino]propanoate?

The InChIKey is RXSXUDBJEHWFDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H51N3O7/c1-8-10-11-12-13-14-19-34(29(38)25(21-35)33-30(39)41-31(5,6)7)27(24-20-22(3)15-16-23(24)4)28(37)32-18-17-26(36)40-9-2/h15-16,20,25,27,35H,8-14,17-19,21H2,1-7H3,(H,32,37)(H,33,39).

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

ethyl 3-[[2-(2,5-dimethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-octylamino]acetyl]amino]propanoate has a molecular weight of 577.76 g/mol, XLogP of 4.49, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[2-(2,5-dimethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-octylamino]acetyl]amino]propanoate is sourced from PubChem (CID 18037866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).