4-(amino-butyl-oxo-λ6-sulfanylidene)-2-[[4-ethoxy-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylamino]butanoic acid

C27H40N6O7S2 — CID 136659976

About 4-(amino-butyl-oxo-λ6-sulfanylidene)-2-[[4-ethoxy-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylamino]butanoic acid

4-(amino-butyl-oxo-λ6-sulfanylidene)-2-[[4-ethoxy-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylamino]butanoic acid (PubChem CID 136659976) has the molecular formula C27H40N6O7S2 and a molecular weight of 624.79 g/mol. Its IUPAC name is 4-(amino-butyl-oxo-λ6-sulfanylidene)-2-[[4-ethoxy-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylamino]butanoic acid.

Molecular Properties

• Compound Name: 4-(amino-butyl-oxo-λ6-sulfanylidene)-2-[[4-ethoxy-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylamino]butanoic acid
• PubChem CID: 136659976
• Molecular Formula: C27H40N6O7S2
• Molecular Weight: 624.79 g/mol
• Exact Mass: 624.24
• IUPAC Name: 4-(amino-butyl-oxo-λ6-sulfanylidene)-2-[[4-ethoxy-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylamino]butanoic acid
• SMILES: CCCCS(N)(=O)=CCC(NS(=O)(=O)c1ccc(OCC)c(-c2nn3c(C(CC)CC)nc(C)c3c(=O)[nH]2)c1)C(=O)O
• InChI: InChI=1S/C27H40N6O7S2/c1-6-10-14-41(28,37)15-13-21(27(35)36)32-42(38,39)19-11-12-22(40-9-4)20(16-19)24-30-26(34)23-17(5)29-25(33(23)31-24)18(7-2)8-3/h11-12,15-16,18,21,32H,6-10,13-14H2,1-5H3,(H2,28,37)(H,35,36)(H,30,31,34)
• InChIKey: BUWDXKFYBLBAKC-UHFFFAOYSA-N
• XLogP: 2.58
• TPSA: 198.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.79
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(amino-butyl-oxo-λ6-sulfanylidene)-2-[[4-ethoxy-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylamino]butanoic acid?

The IUPAC name of 4-(amino-butyl-oxo-λ6-sulfanylidene)-2-[[4-ethoxy-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylamino]butanoic acid (CID 136659976) is 4-(amino-butyl-oxo-λ6-sulfanylidene)-2-[[4-ethoxy-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylamino]butanoic acid.

What is the SMILES notation for 4-(amino-butyl-oxo-λ6-sulfanylidene)-2-[[4-ethoxy-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylamino]butanoic acid?

The canonical SMILES for 4-(amino-butyl-oxo-λ6-sulfanylidene)-2-[[4-ethoxy-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylamino]butanoic acid is CCCCS(N)(=O)=CCC(NS(=O)(=O)c1ccc(OCC)c(-c2nn3c(C(CC)CC)nc(C)c3c(=O)[nH]2)c1)C(=O)O.

What is the InChIKey of 4-(amino-butyl-oxo-λ6-sulfanylidene)-2-[[4-ethoxy-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylamino]butanoic acid?

The InChIKey is BUWDXKFYBLBAKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N6O7S2/c1-6-10-14-41(28,37)15-13-21(27(35)36)32-42(38,39)19-11-12-22(40-9-4)20(16-19)24-30-26(34)23-17(5)29-25(33(23)31-24)18(7-2)8-3/h11-12,15-16,18,21,32H,6-10,13-14H2,1-5H3,(H2,28,37)(H,35,36)(H,30,31,34).

What are the key properties of 4-(amino-butyl-oxo-λ6-sulfanylidene)-2-[[4-ethoxy-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylamino]butanoic acid?

4-(amino-butyl-oxo-λ6-sulfanylidene)-2-[[4-ethoxy-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylamino]butanoic acid has a molecular weight of 624.79 g/mol, XLogP of 2.58, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(amino-butyl-oxo-λ6-sulfanylidene)-2-[[4-ethoxy-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylamino]butanoic acid is sourced from PubChem (CID 136659976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).