5-[4-ethoxy-2-[2-ethoxy-1-[4-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]anilino]-2-oxoethyl]phenoxy]pentanoic acid

C29H39N3O8 — CID 22040031

About 5-[4-ethoxy-2-[2-ethoxy-1-[4-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]anilino]-2-oxoethyl]phenoxy]pentanoic acid

5-[4-ethoxy-2-[2-ethoxy-1-[4-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]anilino]-2-oxoethyl]phenoxy]pentanoic acid (PubChem CID 22040031) has the molecular formula C29H39N3O8 and a molecular weight of 557.64 g/mol. Its IUPAC name is 5-[4-ethoxy-2-[2-ethoxy-1-[4-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]anilino]-2-oxoethyl]phenoxy]pentanoic acid.

Molecular Properties

• Compound Name: 5-[4-ethoxy-2-[2-ethoxy-1-[4-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]anilino]-2-oxoethyl]phenoxy]pentanoic acid
• PubChem CID: 22040031
• Molecular Formula: C29H39N3O8
• Molecular Weight: 557.64 g/mol
• Exact Mass: 557.27
• IUPAC Name: 5-[4-ethoxy-2-[2-ethoxy-1-[4-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]anilino]-2-oxoethyl]phenoxy]pentanoic acid
• SMILES: CCOC(=O)C(Nc1ccc(/C(N)=N\C(=O)OC(C)(C)C)cc1)c1cc(OCC)ccc1OCCCCC(=O)O
• InChI: InChI=1S/C29H39N3O8/c1-6-37-21-15-16-23(39-17-9-8-10-24(33)34)22(18-21)25(27(35)38-7-2)31-20-13-11-19(12-14-20)26(30)32-28(36)40-29(3,4)5/h11-16,18,25,31H,6-10,17H2,1-5H3,(H,33,34)(H2,30,32,36)
• InChIKey: JFNUOJIISKFZPV-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 158.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.64
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-ethoxy-2-[2-ethoxy-1-[4-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]anilino]-2-oxoethyl]phenoxy]pentanoic acid?

The IUPAC name of 5-[4-ethoxy-2-[2-ethoxy-1-[4-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]anilino]-2-oxoethyl]phenoxy]pentanoic acid (CID 22040031) is 5-[4-ethoxy-2-[2-ethoxy-1-[4-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]anilino]-2-oxoethyl]phenoxy]pentanoic acid.

What is the SMILES notation for 5-[4-ethoxy-2-[2-ethoxy-1-[4-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]anilino]-2-oxoethyl]phenoxy]pentanoic acid?

The canonical SMILES for 5-[4-ethoxy-2-[2-ethoxy-1-[4-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]anilino]-2-oxoethyl]phenoxy]pentanoic acid is CCOC(=O)C(Nc1ccc(/C(N)=N\C(=O)OC(C)(C)C)cc1)c1cc(OCC)ccc1OCCCCC(=O)O.

What is the InChIKey of 5-[4-ethoxy-2-[2-ethoxy-1-[4-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]anilino]-2-oxoethyl]phenoxy]pentanoic acid?

The InChIKey is JFNUOJIISKFZPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N3O8/c1-6-37-21-15-16-23(39-17-9-8-10-24(33)34)22(18-21)25(27(35)38-7-2)31-20-13-11-19(12-14-20)26(30)32-28(36)40-29(3,4)5/h11-16,18,25,31H,6-10,17H2,1-5H3,(H,33,34)(H2,30,32,36).

What are the key properties of 5-[4-ethoxy-2-[2-ethoxy-1-[4-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]anilino]-2-oxoethyl]phenoxy]pentanoic acid?

5-[4-ethoxy-2-[2-ethoxy-1-[4-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]anilino]-2-oxoethyl]phenoxy]pentanoic acid has a molecular weight of 557.64 g/mol, XLogP of 5.08, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-ethoxy-2-[2-ethoxy-1-[4-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]anilino]-2-oxoethyl]phenoxy]pentanoic acid is sourced from PubChem (CID 22040031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).