ethyl 2-[[2-[5-[3-[4-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]anilino]prop-1-ynyl]-2-(pyrrolidine-1-carbonyl)phenyl]acetyl]amino]acetate

C32H39N5O6 — CID 18404823

About ethyl 2-[[2-[5-[3-[4-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]anilino]prop-1-ynyl]-2-(pyrrolidine-1-carbonyl)phenyl]acetyl]amino]acetate

ethyl 2-[[2-[5-[3-[4-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]anilino]prop-1-ynyl]-2-(pyrrolidine-1-carbonyl)phenyl]acetyl]amino]acetate (PubChem CID 18404823) has the molecular formula C32H39N5O6 and a molecular weight of 589.69 g/mol. Its IUPAC name is ethyl 2-[[2-[5-[3-[4-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]anilino]prop-1-ynyl]-2-(pyrrolidine-1-carbonyl)phenyl]acetyl]amino]acetate.

Molecular Properties

• Compound Name: ethyl 2-[[2-[5-[3-[4-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]anilino]prop-1-ynyl]-2-(pyrrolidine-1-carbonyl)phenyl]acetyl]amino]acetate
• PubChem CID: 18404823
• Molecular Formula: C32H39N5O6
• Molecular Weight: 589.69 g/mol
• Exact Mass: 589.29
• IUPAC Name: ethyl 2-[[2-[5-[3-[4-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]anilino]prop-1-ynyl]-2-(pyrrolidine-1-carbonyl)phenyl]acetyl]amino]acetate
• SMILES: CCOC(=O)CNC(=O)Cc1cc(C#CCNc2ccc(/C(N)=N\C(=O)OC(C)(C)C)cc2)ccc1C(=O)N1CCCC1
• InChI: InChI=1S/C32H39N5O6/c1-5-42-28(39)21-35-27(38)20-24-19-22(10-15-26(24)30(40)37-17-6-7-18-37)9-8-16-34-25-13-11-23(12-14-25)29(33)36-31(41)43-32(2,3)4/h10-15,19,34H,5-7,16-18,20-21H2,1-4H3,(H,35,38)(H2,33,36,41)
• InChIKey: BKFXIXDZUVMCHS-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 152.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.69
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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 2-[[2-[5-[3-[4-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]anilino]prop-1-ynyl]-2-(pyrrolidine-1-carbonyl)phenyl]acetyl]amino]acetate?

The IUPAC name of ethyl 2-[[2-[5-[3-[4-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]anilino]prop-1-ynyl]-2-(pyrrolidine-1-carbonyl)phenyl]acetyl]amino]acetate (CID 18404823) is ethyl 2-[[2-[5-[3-[4-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]anilino]prop-1-ynyl]-2-(pyrrolidine-1-carbonyl)phenyl]acetyl]amino]acetate.

What is the SMILES notation for ethyl 2-[[2-[5-[3-[4-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]anilino]prop-1-ynyl]-2-(pyrrolidine-1-carbonyl)phenyl]acetyl]amino]acetate?

The canonical SMILES for ethyl 2-[[2-[5-[3-[4-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]anilino]prop-1-ynyl]-2-(pyrrolidine-1-carbonyl)phenyl]acetyl]amino]acetate is CCOC(=O)CNC(=O)Cc1cc(C#CCNc2ccc(/C(N)=N\C(=O)OC(C)(C)C)cc2)ccc1C(=O)N1CCCC1.

What is the InChIKey of ethyl 2-[[2-[5-[3-[4-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]anilino]prop-1-ynyl]-2-(pyrrolidine-1-carbonyl)phenyl]acetyl]amino]acetate?

The InChIKey is BKFXIXDZUVMCHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N5O6/c1-5-42-28(39)21-35-27(38)20-24-19-22(10-15-26(24)30(40)37-17-6-7-18-37)9-8-16-34-25-13-11-23(12-14-25)29(33)36-31(41)43-32(2,3)4/h10-15,19,34H,5-7,16-18,20-21H2,1-4H3,(H,35,38)(H2,33,36,41).

What are the key properties of ethyl 2-[[2-[5-[3-[4-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]anilino]prop-1-ynyl]-2-(pyrrolidine-1-carbonyl)phenyl]acetyl]amino]acetate?

ethyl 2-[[2-[5-[3-[4-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]anilino]prop-1-ynyl]-2-(pyrrolidine-1-carbonyl)phenyl]acetyl]amino]acetate has a molecular weight of 589.69 g/mol, XLogP of 3.25, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[2-[5-[3-[4-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]anilino]prop-1-ynyl]-2-(pyrrolidine-1-carbonyl)phenyl]acetyl]amino]acetate is sourced from PubChem (CID 18404823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).