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

C29H27N9O5 — CID 140522236

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

[2-carbamimidoyl-5-[[(S)-[3-methoxy-4-(pyridin-3-ylmethoxy)phenyl]-(5-oxo-1-pyridazin-3-yl-4H-1,2,4-triazol-3-yl)methyl]amino]phenyl] acetate (PubChem CID 140522236) has the molecular formula C29H27N9O5 and a molecular weight of 581.59 g/mol. Its IUPAC name is [2-carbamimidoyl-5-[[(S)-[3-methoxy-4-(pyridin-3-ylmethoxy)phenyl]-(5-oxo-1-pyridazin-3-yl-4H-1,2,4-triazol-3-yl)methyl]amino]phenyl] acetate.

Molecular Properties

• Compound Name: [2-carbamimidoyl-5-[[(S)-[3-methoxy-4-(pyridin-3-ylmethoxy)phenyl]-(5-oxo-1-pyridazin-3-yl-4H-1,2,4-triazol-3-yl)methyl]amino]phenyl] acetate
• PubChem CID: 140522236
• Molecular Formula: C29H27N9O5
• Molecular Weight: 581.59 g/mol
• Exact Mass: 581.21
• IUPAC Name: [2-carbamimidoyl-5-[[(S)-[3-methoxy-4-(pyridin-3-ylmethoxy)phenyl]-(5-oxo-1-pyridazin-3-yl-4H-1,2,4-triazol-3-yl)methyl]amino]phenyl] acetate
• SMILES: [H]/N=C(\N)c1ccc(N[C@@H](c2ccc(OCc3cccnc3)c(OC)c2)c2nn(-c3cccnn3)c(=O)[nH]2)cc1OC(C)=O
• InChI: InChI=1S/C29H27N9O5/c1-17(39)43-23-14-20(8-9-21(23)27(30)31)34-26(28-35-29(40)38(37-28)25-6-4-12-33-36-25)19-7-10-22(24(13-19)41-2)42-16-18-5-3-11-32-15-18/h3-15,26,34H,16H2,1-2H3,(H3,30,31)(H,35,37,40)/t26-/m0/s1
• InChIKey: RKQOVMYTZRBDTQ-SANMLTNESA-N
• XLogP: 2.74
• TPSA: 196.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.59
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'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-(pyridin-3-ylmethoxy)phenyl]-(5-oxo-1-pyridazin-3-yl-4H-1,2,4-triazol-3-yl)methyl]amino]phenyl] acetate?

The IUPAC name of [2-carbamimidoyl-5-[[(S)-[3-methoxy-4-(pyridin-3-ylmethoxy)phenyl]-(5-oxo-1-pyridazin-3-yl-4H-1,2,4-triazol-3-yl)methyl]amino]phenyl] acetate (CID 140522236) is [2-carbamimidoyl-5-[[(S)-[3-methoxy-4-(pyridin-3-ylmethoxy)phenyl]-(5-oxo-1-pyridazin-3-yl-4H-1,2,4-triazol-3-yl)methyl]amino]phenyl] acetate.

What is the SMILES notation for [2-carbamimidoyl-5-[[(S)-[3-methoxy-4-(pyridin-3-ylmethoxy)phenyl]-(5-oxo-1-pyridazin-3-yl-4H-1,2,4-triazol-3-yl)methyl]amino]phenyl] acetate?

The canonical SMILES for [2-carbamimidoyl-5-[[(S)-[3-methoxy-4-(pyridin-3-ylmethoxy)phenyl]-(5-oxo-1-pyridazin-3-yl-4H-1,2,4-triazol-3-yl)methyl]amino]phenyl] acetate is [H]/N=C(\N)c1ccc(N[C@@H](c2ccc(OCc3cccnc3)c(OC)c2)c2nn(-c3cccnn3)c(=O)[nH]2)cc1OC(C)=O.

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

The InChIKey is RKQOVMYTZRBDTQ-SANMLTNESA-N. The full InChI is InChI=1S/C29H27N9O5/c1-17(39)43-23-14-20(8-9-21(23)27(30)31)34-26(28-35-29(40)38(37-28)25-6-4-12-33-36-25)19-7-10-22(24(13-19)41-2)42-16-18-5-3-11-32-15-18/h3-15,26,34H,16H2,1-2H3,(H3,30,31)(H,35,37,40)/t26-/m0/s1.

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

[2-carbamimidoyl-5-[[(S)-[3-methoxy-4-(pyridin-3-ylmethoxy)phenyl]-(5-oxo-1-pyridazin-3-yl-4H-1,2,4-triazol-3-yl)methyl]amino]phenyl] acetate has a molecular weight of 581.59 g/mol, XLogP of 2.74, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [2-carbamimidoyl-5-[[(S)-[3-methoxy-4-(pyridin-3-ylmethoxy)phenyl]-(5-oxo-1-pyridazin-3-yl-4H-1,2,4-triazol-3-yl)methyl]amino]phenyl] acetate is sourced from PubChem (CID 140522236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).