ethyl 3-[3-methyl-1-[4-[3-[4-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]anilino]prop-1-ynyl]benzoyl]pyrrolidin-2-yl]propanoate

C32H40N4O5 — CID 18404918

About ethyl 3-[3-methyl-1-[4-[3-[4-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]anilino]prop-1-ynyl]benzoyl]pyrrolidin-2-yl]propanoate

ethyl 3-[3-methyl-1-[4-[3-[4-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]anilino]prop-1-ynyl]benzoyl]pyrrolidin-2-yl]propanoate (PubChem CID 18404918) has the molecular formula C32H40N4O5 and a molecular weight of 560.70 g/mol. Its IUPAC name is ethyl 3-[3-methyl-1-[4-[3-[4-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]anilino]prop-1-ynyl]benzoyl]pyrrolidin-2-yl]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[3-methyl-1-[4-[3-[4-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]anilino]prop-1-ynyl]benzoyl]pyrrolidin-2-yl]propanoate
• PubChem CID: 18404918
• Molecular Formula: C32H40N4O5
• Molecular Weight: 560.70 g/mol
• Exact Mass: 560.30
• IUPAC Name: ethyl 3-[3-methyl-1-[4-[3-[4-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]anilino]prop-1-ynyl]benzoyl]pyrrolidin-2-yl]propanoate
• SMILES: CCOC(=O)CCC1C(C)CCN1C(=O)c1ccc(C#CCNc2ccc(/C(N)=N\C(=O)OC(C)(C)C)cc2)cc1
• InChI: InChI=1S/C32H40N4O5/c1-6-40-28(37)18-17-27-22(2)19-21-36(27)30(38)25-11-9-23(10-12-25)8-7-20-34-26-15-13-24(14-16-26)29(33)35-31(39)41-32(3,4)5/h9-16,22,27,34H,6,17-21H2,1-5H3,(H2,33,35,39)
• InChIKey: RWQUHHIHXXBHRC-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 123.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.70
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-methyl-1-[4-[3-[4-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]anilino]prop-1-ynyl]benzoyl]pyrrolidin-2-yl]propanoate?

The IUPAC name of ethyl 3-[3-methyl-1-[4-[3-[4-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]anilino]prop-1-ynyl]benzoyl]pyrrolidin-2-yl]propanoate (CID 18404918) is ethyl 3-[3-methyl-1-[4-[3-[4-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]anilino]prop-1-ynyl]benzoyl]pyrrolidin-2-yl]propanoate.

What is the SMILES notation for ethyl 3-[3-methyl-1-[4-[3-[4-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]anilino]prop-1-ynyl]benzoyl]pyrrolidin-2-yl]propanoate?

The canonical SMILES for ethyl 3-[3-methyl-1-[4-[3-[4-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]anilino]prop-1-ynyl]benzoyl]pyrrolidin-2-yl]propanoate is CCOC(=O)CCC1C(C)CCN1C(=O)c1ccc(C#CCNc2ccc(/C(N)=N\C(=O)OC(C)(C)C)cc2)cc1.

What is the InChIKey of ethyl 3-[3-methyl-1-[4-[3-[4-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]anilino]prop-1-ynyl]benzoyl]pyrrolidin-2-yl]propanoate?

The InChIKey is RWQUHHIHXXBHRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N4O5/c1-6-40-28(37)18-17-27-22(2)19-21-36(27)30(38)25-11-9-23(10-12-25)8-7-20-34-26-15-13-24(14-16-26)29(33)35-31(39)41-32(3,4)5/h9-16,22,27,34H,6,17-21H2,1-5H3,(H2,33,35,39).

What are the key properties of ethyl 3-[3-methyl-1-[4-[3-[4-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]anilino]prop-1-ynyl]benzoyl]pyrrolidin-2-yl]propanoate?

ethyl 3-[3-methyl-1-[4-[3-[4-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]anilino]prop-1-ynyl]benzoyl]pyrrolidin-2-yl]propanoate has a molecular weight of 560.70 g/mol, XLogP of 4.98, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[3-methyl-1-[4-[3-[4-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]anilino]prop-1-ynyl]benzoyl]pyrrolidin-2-yl]propanoate is sourced from PubChem (CID 18404918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).