[2-carbamimidoyl-5-[[[3,5-dimethoxy-4-(2-methoxyethoxy)phenyl]-[1-(2-methoxyphenyl)-5-oxo-4H-1,2,4-triazol-3-yl]methyl]amino]phenyl] acetate

C30H34N6O8 — CID 140522199

About [2-carbamimidoyl-5-[[[3,5-dimethoxy-4-(2-methoxyethoxy)phenyl]-[1-(2-methoxyphenyl)-5-oxo-4H-1,2,4-triazol-3-yl]methyl]amino]phenyl] acetate

[2-carbamimidoyl-5-[[[3,5-dimethoxy-4-(2-methoxyethoxy)phenyl]-[1-(2-methoxyphenyl)-5-oxo-4H-1,2,4-triazol-3-yl]methyl]amino]phenyl] acetate (PubChem CID 140522199) has the molecular formula C30H34N6O8 and a molecular weight of 606.64 g/mol. Its IUPAC name is [2-carbamimidoyl-5-[[[3,5-dimethoxy-4-(2-methoxyethoxy)phenyl]-[1-(2-methoxyphenyl)-5-oxo-4H-1,2,4-triazol-3-yl]methyl]amino]phenyl] acetate.

Molecular Properties

• Compound Name: [2-carbamimidoyl-5-[[[3,5-dimethoxy-4-(2-methoxyethoxy)phenyl]-[1-(2-methoxyphenyl)-5-oxo-4H-1,2,4-triazol-3-yl]methyl]amino]phenyl] acetate
• PubChem CID: 140522199
• Molecular Formula: C30H34N6O8
• Molecular Weight: 606.64 g/mol
• Exact Mass: 606.24
• IUPAC Name: [2-carbamimidoyl-5-[[[3,5-dimethoxy-4-(2-methoxyethoxy)phenyl]-[1-(2-methoxyphenyl)-5-oxo-4H-1,2,4-triazol-3-yl]methyl]amino]phenyl] acetate
• SMILES: [H]/N=C(\N)c1ccc(NC(c2cc(OC)c(OCCOC)c(OC)c2)c2nn(-c3ccccc3OC)c(=O)[nH]2)cc1OC(C)=O
• InChI: InChI=1S/C30H34N6O8/c1-17(37)44-23-16-19(10-11-20(23)28(31)32)33-26(18-14-24(41-4)27(25(15-18)42-5)43-13-12-39-2)29-34-30(38)36(35-29)21-8-6-7-9-22(21)40-3/h6-11,14-16,26,33H,12-13H2,1-5H3,(H3,31,32)(H,34,35,38)
• InChIKey: MEVPQFXQYXTCDO-UHFFFAOYSA-N
• XLogP: 3.02
• TPSA: 185.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.64
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-carbamimidoyl-5-[[[3,5-dimethoxy-4-(2-methoxyethoxy)phenyl]-[1-(2-methoxyphenyl)-5-oxo-4H-1,2,4-triazol-3-yl]methyl]amino]phenyl] acetate?

The IUPAC name of [2-carbamimidoyl-5-[[[3,5-dimethoxy-4-(2-methoxyethoxy)phenyl]-[1-(2-methoxyphenyl)-5-oxo-4H-1,2,4-triazol-3-yl]methyl]amino]phenyl] acetate (CID 140522199) is [2-carbamimidoyl-5-[[[3,5-dimethoxy-4-(2-methoxyethoxy)phenyl]-[1-(2-methoxyphenyl)-5-oxo-4H-1,2,4-triazol-3-yl]methyl]amino]phenyl] acetate.

What is the SMILES notation for [2-carbamimidoyl-5-[[[3,5-dimethoxy-4-(2-methoxyethoxy)phenyl]-[1-(2-methoxyphenyl)-5-oxo-4H-1,2,4-triazol-3-yl]methyl]amino]phenyl] acetate?

The canonical SMILES for [2-carbamimidoyl-5-[[[3,5-dimethoxy-4-(2-methoxyethoxy)phenyl]-[1-(2-methoxyphenyl)-5-oxo-4H-1,2,4-triazol-3-yl]methyl]amino]phenyl] acetate is [H]/N=C(\N)c1ccc(NC(c2cc(OC)c(OCCOC)c(OC)c2)c2nn(-c3ccccc3OC)c(=O)[nH]2)cc1OC(C)=O.

What is the InChIKey of [2-carbamimidoyl-5-[[[3,5-dimethoxy-4-(2-methoxyethoxy)phenyl]-[1-(2-methoxyphenyl)-5-oxo-4H-1,2,4-triazol-3-yl]methyl]amino]phenyl] acetate?

The InChIKey is MEVPQFXQYXTCDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N6O8/c1-17(37)44-23-16-19(10-11-20(23)28(31)32)33-26(18-14-24(41-4)27(25(15-18)42-5)43-13-12-39-2)29-34-30(38)36(35-29)21-8-6-7-9-22(21)40-3/h6-11,14-16,26,33H,12-13H2,1-5H3,(H3,31,32)(H,34,35,38).

What are the key properties of [2-carbamimidoyl-5-[[[3,5-dimethoxy-4-(2-methoxyethoxy)phenyl]-[1-(2-methoxyphenyl)-5-oxo-4H-1,2,4-triazol-3-yl]methyl]amino]phenyl] acetate?

[2-carbamimidoyl-5-[[[3,5-dimethoxy-4-(2-methoxyethoxy)phenyl]-[1-(2-methoxyphenyl)-5-oxo-4H-1,2,4-triazol-3-yl]methyl]amino]phenyl] acetate has a molecular weight of 606.64 g/mol, XLogP of 3.02, 14 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [2-carbamimidoyl-5-[[[3,5-dimethoxy-4-(2-methoxyethoxy)phenyl]-[1-(2-methoxyphenyl)-5-oxo-4H-1,2,4-triazol-3-yl]methyl]amino]phenyl] acetate is sourced from PubChem (CID 140522199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).