ethyl 2-[4-[3-methoxy-2-[[4-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoyl]amino]propanoyl]phenoxy]acetate

C27H33N3O8 — CID 19691805

About ethyl 2-[4-[3-methoxy-2-[[4-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoyl]amino]propanoyl]phenoxy]acetate

ethyl 2-[4-[3-methoxy-2-[[4-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoyl]amino]propanoyl]phenoxy]acetate (PubChem CID 19691805) has the molecular formula C27H33N3O8 and a molecular weight of 527.57 g/mol. Its IUPAC name is ethyl 2-[4-[3-methoxy-2-[[4-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoyl]amino]propanoyl]phenoxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-[3-methoxy-2-[[4-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoyl]amino]propanoyl]phenoxy]acetate
• PubChem CID: 19691805
• Molecular Formula: C27H33N3O8
• Molecular Weight: 527.57 g/mol
• Exact Mass: 527.23
• IUPAC Name: ethyl 2-[4-[3-methoxy-2-[[4-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoyl]amino]propanoyl]phenoxy]acetate
• SMILES: CCOC(=O)COc1ccc(C(=O)C(COC)NC(=O)c2ccc(/C(N)=N\C(=O)OC(C)(C)C)cc2)cc1
• InChI: InChI=1S/C27H33N3O8/c1-6-36-22(31)16-37-20-13-11-17(12-14-20)23(32)21(15-35-5)29-25(33)19-9-7-18(8-10-19)24(28)30-26(34)38-27(2,3)4/h7-14,21H,6,15-16H2,1-5H3,(H,29,33)(H2,28,30,34)
• InChIKey: OSYVPSNKIYRZSV-UHFFFAOYSA-N
• XLogP: 2.90
• TPSA: 155.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.57
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[3-methoxy-2-[[4-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoyl]amino]propanoyl]phenoxy]acetate?

The IUPAC name of ethyl 2-[4-[3-methoxy-2-[[4-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoyl]amino]propanoyl]phenoxy]acetate (CID 19691805) is ethyl 2-[4-[3-methoxy-2-[[4-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoyl]amino]propanoyl]phenoxy]acetate.

What is the SMILES notation for ethyl 2-[4-[3-methoxy-2-[[4-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoyl]amino]propanoyl]phenoxy]acetate?

The canonical SMILES for ethyl 2-[4-[3-methoxy-2-[[4-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoyl]amino]propanoyl]phenoxy]acetate is CCOC(=O)COc1ccc(C(=O)C(COC)NC(=O)c2ccc(/C(N)=N\C(=O)OC(C)(C)C)cc2)cc1.

What is the InChIKey of ethyl 2-[4-[3-methoxy-2-[[4-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoyl]amino]propanoyl]phenoxy]acetate?

The InChIKey is OSYVPSNKIYRZSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O8/c1-6-36-22(31)16-37-20-13-11-17(12-14-20)23(32)21(15-35-5)29-25(33)19-9-7-18(8-10-19)24(28)30-26(34)38-27(2,3)4/h7-14,21H,6,15-16H2,1-5H3,(H,29,33)(H2,28,30,34).

What are the key properties of ethyl 2-[4-[3-methoxy-2-[[4-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoyl]amino]propanoyl]phenoxy]acetate?

ethyl 2-[4-[3-methoxy-2-[[4-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoyl]amino]propanoyl]phenoxy]acetate has a molecular weight of 527.57 g/mol, XLogP of 2.90, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[3-methoxy-2-[[4-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoyl]amino]propanoyl]phenoxy]acetate is sourced from PubChem (CID 19691805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).