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

C32H43N3O6 — CID 18213778

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

ethyl 3-[[2-(4-ethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-prop-2-enylamino]acetyl]amino]propanoate (PubChem CID 18213778) has the molecular formula C32H43N3O6 and a molecular weight of 565.71 g/mol. Its IUPAC name is ethyl 3-[[2-(4-ethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-prop-2-enylamino]acetyl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[[2-(4-ethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-prop-2-enylamino]acetyl]amino]propanoate
• PubChem CID: 18213778
• Molecular Formula: C32H43N3O6
• Molecular Weight: 565.71 g/mol
• Exact Mass: 565.32
• IUPAC Name: ethyl 3-[[2-(4-ethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-prop-2-enylamino]acetyl]amino]propanoate
• SMILES: C=CCN(C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(C(=O)NCCC(=O)OCC)c1ccc(CC)cc1
• InChI: InChI=1S/C32H43N3O6/c1-7-21-35(30(38)26(22-24-13-11-10-12-14-24)34-31(39)41-32(4,5)6)28(25-17-15-23(8-2)16-18-25)29(37)33-20-19-27(36)40-9-3/h7,10-18,26,28H,1,8-9,19-22H2,2-6H3,(H,33,37)(H,34,39)
• InChIKey: AMQPIXFSSMRRIB-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.71
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-ethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-prop-2-enylamino]acetyl]amino]propanoate?

The IUPAC name of ethyl 3-[[2-(4-ethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-prop-2-enylamino]acetyl]amino]propanoate (CID 18213778) is ethyl 3-[[2-(4-ethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-prop-2-enylamino]acetyl]amino]propanoate.

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

The canonical SMILES for ethyl 3-[[2-(4-ethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-prop-2-enylamino]acetyl]amino]propanoate is C=CCN(C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(C(=O)NCCC(=O)OCC)c1ccc(CC)cc1.

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

The InChIKey is AMQPIXFSSMRRIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N3O6/c1-7-21-35(30(38)26(22-24-13-11-10-12-14-24)34-31(39)41-32(4,5)6)28(25-17-15-23(8-2)16-18-25)29(37)33-20-19-27(36)40-9-3/h7,10-18,26,28H,1,8-9,19-22H2,2-6H3,(H,33,37)(H,34,39).

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

ethyl 3-[[2-(4-ethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-prop-2-enylamino]acetyl]amino]propanoate has a molecular weight of 565.71 g/mol, XLogP of 4.51, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[2-(4-ethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-prop-2-enylamino]acetyl]amino]propanoate is sourced from PubChem (CID 18213778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).