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

C29H32N6O7 — CID 140522160

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

[2-carbamimidoyl-5-[[(S)-[3-methoxy-4-(2-methoxyethoxy)phenyl]-[1-(2-methoxyphenyl)-5-oxo-4H-1,2,4-triazol-3-yl]methyl]amino]phenyl] acetate (PubChem CID 140522160) has the molecular formula C29H32N6O7 and a molecular weight of 576.61 g/mol. Its IUPAC name is [2-carbamimidoyl-5-[[(S)-[3-methoxy-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-[[(S)-[3-methoxy-4-(2-methoxyethoxy)phenyl]-[1-(2-methoxyphenyl)-5-oxo-4H-1,2,4-triazol-3-yl]methyl]amino]phenyl] acetate
• PubChem CID: 140522160
• Molecular Formula: C29H32N6O7
• Molecular Weight: 576.61 g/mol
• Exact Mass: 576.23
• IUPAC Name: [2-carbamimidoyl-5-[[(S)-[3-methoxy-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(N[C@@H](c2ccc(OCCOC)c(OC)c2)c2nn(-c3ccccc3OC)c(=O)[nH]2)cc1OC(C)=O
• InChI: InChI=1S/C29H32N6O7/c1-17(36)42-24-16-19(10-11-20(24)27(30)31)32-26(18-9-12-23(25(15-18)40-4)41-14-13-38-2)28-33-29(37)35(34-28)21-7-5-6-8-22(21)39-3/h5-12,15-16,26,32H,13-14H2,1-4H3,(H3,30,31)(H,33,34,37)/t26-/m0/s1
• InChIKey: LLWLNPNSCOUCHY-SANMLTNESA-N
• XLogP: 3.01
• TPSA: 175.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.61
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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-[[(S)-[3-methoxy-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-[[(S)-[3-methoxy-4-(2-methoxyethoxy)phenyl]-[1-(2-methoxyphenyl)-5-oxo-4H-1,2,4-triazol-3-yl]methyl]amino]phenyl] acetate (CID 140522160) is [2-carbamimidoyl-5-[[(S)-[3-methoxy-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-[[(S)-[3-methoxy-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-[[(S)-[3-methoxy-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(N[C@@H](c2ccc(OCCOC)c(OC)c2)c2nn(-c3ccccc3OC)c(=O)[nH]2)cc1OC(C)=O.

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

The InChIKey is LLWLNPNSCOUCHY-SANMLTNESA-N. The full InChI is InChI=1S/C29H32N6O7/c1-17(36)42-24-16-19(10-11-20(24)27(30)31)32-26(18-9-12-23(25(15-18)40-4)41-14-13-38-2)28-33-29(37)35(34-28)21-7-5-6-8-22(21)39-3/h5-12,15-16,26,32H,13-14H2,1-4H3,(H3,30,31)(H,33,34,37)/t26-/m0/s1.

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

[2-carbamimidoyl-5-[[(S)-[3-methoxy-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 576.61 g/mol, XLogP of 3.01, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-carbamimidoyl-5-[[(S)-[3-methoxy-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 140522160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).