acetic acid;2-[3-[(4-carbamimidoylanilino)-[3-ethoxy-4-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]benzamide

C30H34N8O7 — CID 162208177

About acetic acid;2-[3-[(4-carbamimidoylanilino)-[3-ethoxy-4-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]benzamide

acetic acid;2-[3-[(4-carbamimidoylanilino)-[3-ethoxy-4-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]benzamide (PubChem CID 162208177) has the molecular formula C30H34N8O7 and a molecular weight of 618.65 g/mol. Its IUPAC name is acetic acid;2-[3-[(4-carbamimidoylanilino)-[3-ethoxy-4-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]benzamide.

Molecular Properties

• Compound Name: acetic acid;2-[3-[(4-carbamimidoylanilino)-[3-ethoxy-4-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]benzamide
• PubChem CID: 162208177
• Molecular Formula: C30H34N8O7
• Molecular Weight: 618.65 g/mol
• Exact Mass: 618.26
• IUPAC Name: acetic acid;2-[3-[(4-carbamimidoylanilino)-[3-ethoxy-4-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]benzamide
• SMILES: CC(=O)O.[H]/N=C(\N)c1ccc(NC(c2ccc(OCC(=O)NC)c(OCC)c2)c2nn(-c3ccccc3C(N)=O)c(=O)[nH]2)cc1
• InChI: InChI=1S/C28H30N8O5.C2H4O2/c1-3-40-22-14-17(10-13-21(22)41-15-23(37)32-2)24(33-18-11-8-16(9-12-18)25(29)30)27-34-28(39)36(35-27)20-7-5-4-6-19(20)26(31)38;1-2(3)4/h4-14,24,33H,3,15H2,1-2H3,(H3,29,30)(H2,31,38)(H,32,37)(H,34,35,39);1H3,(H,3,4)
• InChIKey: GGSUYIPQFXVOMW-UHFFFAOYSA-N
• XLogP: 1.76
• TPSA: 240.53 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.65
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

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 acetic acid;2-[3-[(4-carbamimidoylanilino)-[3-ethoxy-4-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]benzamide?

The IUPAC name of acetic acid;2-[3-[(4-carbamimidoylanilino)-[3-ethoxy-4-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]benzamide (CID 162208177) is acetic acid;2-[3-[(4-carbamimidoylanilino)-[3-ethoxy-4-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]benzamide.

What is the SMILES notation for acetic acid;2-[3-[(4-carbamimidoylanilino)-[3-ethoxy-4-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]benzamide?

The canonical SMILES for acetic acid;2-[3-[(4-carbamimidoylanilino)-[3-ethoxy-4-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]benzamide is CC(=O)O.[H]/N=C(\N)c1ccc(NC(c2ccc(OCC(=O)NC)c(OCC)c2)c2nn(-c3ccccc3C(N)=O)c(=O)[nH]2)cc1.

What is the InChIKey of acetic acid;2-[3-[(4-carbamimidoylanilino)-[3-ethoxy-4-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]benzamide?

The InChIKey is GGSUYIPQFXVOMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N8O5.C2H4O2/c1-3-40-22-14-17(10-13-21(22)41-15-23(37)32-2)24(33-18-11-8-16(9-12-18)25(29)30)27-34-28(39)36(35-27)20-7-5-4-6-19(20)26(31)38;1-2(3)4/h4-14,24,33H,3,15H2,1-2H3,(H3,29,30)(H2,31,38)(H,32,37)(H,34,35,39);1H3,(H,3,4).

What are the key properties of acetic acid;2-[3-[(4-carbamimidoylanilino)-[3-ethoxy-4-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]benzamide?

acetic acid;2-[3-[(4-carbamimidoylanilino)-[3-ethoxy-4-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]benzamide has a molecular weight of 618.65 g/mol, XLogP of 1.76, 12 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;2-[3-[(4-carbamimidoylanilino)-[3-ethoxy-4-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]benzamide is sourced from PubChem (CID 162208177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).