ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-prop-2-enylamino]-2-phenylacetyl]amino]propanoate

C25H36N4O7 — CID 18050436

About ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-prop-2-enylamino]-2-phenylacetyl]amino]propanoate

ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-prop-2-enylamino]-2-phenylacetyl]amino]propanoate (PubChem CID 18050436) has the molecular formula C25H36N4O7 and a molecular weight of 504.58 g/mol. Its IUPAC name is ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-prop-2-enylamino]-2-phenylacetyl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-prop-2-enylamino]-2-phenylacetyl]amino]propanoate
• PubChem CID: 18050436
• Molecular Formula: C25H36N4O7
• Molecular Weight: 504.58 g/mol
• Exact Mass: 504.26
• IUPAC Name: ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-prop-2-enylamino]-2-phenylacetyl]amino]propanoate
• SMILES: C=CCN(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NCCC(=O)OCC)c1ccccc1
• InChI: InChI=1S/C25H36N4O7/c1-6-15-29(23(33)18(16-19(26)30)28-24(34)36-25(3,4)5)21(17-11-9-8-10-12-17)22(32)27-14-13-20(31)35-7-2/h6,8-12,18,21H,1,7,13-16H2,2-5H3,(H2,26,30)(H,27,32)(H,28,34)
• InChIKey: PETMMYIXAXOZDV-UHFFFAOYSA-N
• XLogP: 1.58
• TPSA: 157.13 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	504.58
LogP ≤ 5	1.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-prop-2-enylamino]-2-phenylacetyl]amino]propanoate?

The IUPAC name of ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-prop-2-enylamino]-2-phenylacetyl]amino]propanoate (CID 18050436) is ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-prop-2-enylamino]-2-phenylacetyl]amino]propanoate.

What is the SMILES notation for ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-prop-2-enylamino]-2-phenylacetyl]amino]propanoate?

The canonical SMILES for ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-prop-2-enylamino]-2-phenylacetyl]amino]propanoate is C=CCN(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NCCC(=O)OCC)c1ccccc1.

What is the InChIKey of ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-prop-2-enylamino]-2-phenylacetyl]amino]propanoate?

The InChIKey is PETMMYIXAXOZDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O7/c1-6-15-29(23(33)18(16-19(26)30)28-24(34)36-25(3,4)5)21(17-11-9-8-10-12-17)22(32)27-14-13-20(31)35-7-2/h6,8-12,18,21H,1,7,13-16H2,2-5H3,(H2,26,30)(H,27,32)(H,28,34).

What are the key properties of ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-prop-2-enylamino]-2-phenylacetyl]amino]propanoate?

ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-prop-2-enylamino]-2-phenylacetyl]amino]propanoate has a molecular weight of 504.58 g/mol, XLogP of 1.58, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-prop-2-enylamino]-2-phenylacetyl]amino]propanoate is sourced from PubChem (CID 18050436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).