ethyl 3-[[2-[ethynyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(4-methylphenyl)acetyl]amino]propanoate

C26H37N3O6 — CID 18038526

About ethyl 3-[[2-[ethynyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(4-methylphenyl)acetyl]amino]propanoate

ethyl 3-[[2-[ethynyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(4-methylphenyl)acetyl]amino]propanoate (PubChem CID 18038526) has the molecular formula C26H37N3O6 and a molecular weight of 487.60 g/mol. Its IUPAC name is ethyl 3-[[2-[ethynyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(4-methylphenyl)acetyl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[[2-[ethynyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(4-methylphenyl)acetyl]amino]propanoate
• PubChem CID: 18038526
• Molecular Formula: C26H37N3O6
• Molecular Weight: 487.60 g/mol
• Exact Mass: 487.27
• IUPAC Name: ethyl 3-[[2-[ethynyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(4-methylphenyl)acetyl]amino]propanoate
• SMILES: C#CN(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)C(C(=O)NCCC(=O)OCC)c1ccc(C)cc1
• InChI: InChI=1S/C26H37N3O6/c1-9-29(24(32)21(17(3)4)28-25(33)35-26(6,7)8)22(19-13-11-18(5)12-14-19)23(31)27-16-15-20(30)34-10-2/h1,11-14,17,21-22H,10,15-16H2,2-8H3,(H,27,31)(H,28,33)
• InChIKey: XBVWRGNXOBCXES-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.60
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[ethynyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(4-methylphenyl)acetyl]amino]propanoate?

The IUPAC name of ethyl 3-[[2-[ethynyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(4-methylphenyl)acetyl]amino]propanoate (CID 18038526) is ethyl 3-[[2-[ethynyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(4-methylphenyl)acetyl]amino]propanoate.

What is the SMILES notation for ethyl 3-[[2-[ethynyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(4-methylphenyl)acetyl]amino]propanoate?

The canonical SMILES for ethyl 3-[[2-[ethynyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(4-methylphenyl)acetyl]amino]propanoate is C#CN(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)C(C(=O)NCCC(=O)OCC)c1ccc(C)cc1.

What is the InChIKey of ethyl 3-[[2-[ethynyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(4-methylphenyl)acetyl]amino]propanoate?

The InChIKey is XBVWRGNXOBCXES-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O6/c1-9-29(24(32)21(17(3)4)28-25(33)35-26(6,7)8)22(19-13-11-18(5)12-14-19)23(31)27-16-15-20(30)34-10-2/h1,11-14,17,21-22H,10,15-16H2,2-8H3,(H,27,31)(H,28,33).

What are the key properties of ethyl 3-[[2-[ethynyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(4-methylphenyl)acetyl]amino]propanoate?

ethyl 3-[[2-[ethynyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(4-methylphenyl)acetyl]amino]propanoate has a molecular weight of 487.60 g/mol, XLogP of 3.07, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[2-[ethynyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(4-methylphenyl)acetyl]amino]propanoate is sourced from PubChem (CID 18038526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).