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

C26H38N4O7 — CID 18050481

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

ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-prop-2-enylamino]-2-(3-methylphenyl)acetyl]amino]propanoate (PubChem CID 18050481) has the molecular formula C26H38N4O7 and a molecular weight of 518.61 g/mol. Its IUPAC name is ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-prop-2-enylamino]-2-(3-methylphenyl)acetyl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-prop-2-enylamino]-2-(3-methylphenyl)acetyl]amino]propanoate
• PubChem CID: 18050481
• Molecular Formula: C26H38N4O7
• Molecular Weight: 518.61 g/mol
• Exact Mass: 518.27
• IUPAC Name: ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-prop-2-enylamino]-2-(3-methylphenyl)acetyl]amino]propanoate
• SMILES: C=CCN(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NCCC(=O)OCC)c1cccc(C)c1
• InChI: InChI=1S/C26H38N4O7/c1-7-14-30(24(34)19(16-20(27)31)29-25(35)37-26(4,5)6)22(18-11-9-10-17(3)15-18)23(33)28-13-12-21(32)36-8-2/h7,9-11,15,19,22H,1,8,12-14,16H2,2-6H3,(H2,27,31)(H,28,33)(H,29,35)
• InChIKey: CECADGNOUAGQBO-UHFFFAOYSA-N
• XLogP: 1.89
• TPSA: 157.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.61
LogP ≤ 5	1.89
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-(3-methylphenyl)acetyl]amino]propanoate?

The IUPAC name of ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-prop-2-enylamino]-2-(3-methylphenyl)acetyl]amino]propanoate (CID 18050481) is ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-prop-2-enylamino]-2-(3-methylphenyl)acetyl]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-(3-methylphenyl)acetyl]amino]propanoate?

The canonical SMILES for ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-prop-2-enylamino]-2-(3-methylphenyl)acetyl]amino]propanoate is C=CCN(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NCCC(=O)OCC)c1cccc(C)c1.

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

The InChIKey is CECADGNOUAGQBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N4O7/c1-7-14-30(24(34)19(16-20(27)31)29-25(35)37-26(4,5)6)22(18-11-9-10-17(3)15-18)23(33)28-13-12-21(32)36-8-2/h7,9-11,15,19,22H,1,8,12-14,16H2,2-6H3,(H2,27,31)(H,28,33)(H,29,35).

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

ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-prop-2-enylamino]-2-(3-methylphenyl)acetyl]amino]propanoate has a molecular weight of 518.61 g/mol, XLogP of 1.89, 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-(3-methylphenyl)acetyl]amino]propanoate is sourced from PubChem (CID 18050481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).