ethyl 3-[[2-(3-ethenylphenyl)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-prop-2-enylamino]acetyl]amino]propanoate

C29H43N3O6 — CID 18044871

About ethyl 3-[[2-(3-ethenylphenyl)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-prop-2-enylamino]acetyl]amino]propanoate

ethyl 3-[[2-(3-ethenylphenyl)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-prop-2-enylamino]acetyl]amino]propanoate (PubChem CID 18044871) has the molecular formula C29H43N3O6 and a molecular weight of 529.68 g/mol. Its IUPAC name is ethyl 3-[[2-(3-ethenylphenyl)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-prop-2-enylamino]acetyl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[[2-(3-ethenylphenyl)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-prop-2-enylamino]acetyl]amino]propanoate
• PubChem CID: 18044871
• Molecular Formula: C29H43N3O6
• Molecular Weight: 529.68 g/mol
• Exact Mass: 529.32
• IUPAC Name: ethyl 3-[[2-(3-ethenylphenyl)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-prop-2-enylamino]acetyl]amino]propanoate
• SMILES: C=CCN(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C(C(=O)NCCC(=O)OCC)c1cccc(C=C)c1
• InChI: InChI=1S/C29H43N3O6/c1-9-17-32(27(35)23(18-20(4)5)31-28(36)38-29(6,7)8)25(22-14-12-13-21(10-2)19-22)26(34)30-16-15-24(33)37-11-3/h9-10,12-14,19-20,23,25H,1-2,11,15-18H2,3-8H3,(H,30,34)(H,31,36)
• InChIKey: RSHOPBLBTRDLDX-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.68
LogP ≤ 5	4.39
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-(3-ethenylphenyl)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-prop-2-enylamino]acetyl]amino]propanoate?

The IUPAC name of ethyl 3-[[2-(3-ethenylphenyl)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-prop-2-enylamino]acetyl]amino]propanoate (CID 18044871) is ethyl 3-[[2-(3-ethenylphenyl)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-prop-2-enylamino]acetyl]amino]propanoate.

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

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

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

The InChIKey is RSHOPBLBTRDLDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43N3O6/c1-9-17-32(27(35)23(18-20(4)5)31-28(36)38-29(6,7)8)25(22-14-12-13-21(10-2)19-22)26(34)30-16-15-24(33)37-11-3/h9-10,12-14,19-20,23,25H,1-2,11,15-18H2,3-8H3,(H,30,34)(H,31,36).

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

ethyl 3-[[2-(3-ethenylphenyl)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-prop-2-enylamino]acetyl]amino]propanoate has a molecular weight of 529.68 g/mol, XLogP of 4.39, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[2-(3-ethenylphenyl)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-prop-2-enylamino]acetyl]amino]propanoate is sourced from PubChem (CID 18044871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).