(3S)-3-(1,3-benzodioxol-5-yl)-3-[2-(5-benzyl-3-methyl-6-oxopyridazin-1-yl)hexanoylamino]propanoic acid

C28H31N3O6 — CID 57057193

About (3S)-3-(1,3-benzodioxol-5-yl)-3-[2-(5-benzyl-3-methyl-6-oxopyridazin-1-yl)hexanoylamino]propanoic acid

(3S)-3-(1,3-benzodioxol-5-yl)-3-[2-(5-benzyl-3-methyl-6-oxopyridazin-1-yl)hexanoylamino]propanoic acid (PubChem CID 57057193) has the molecular formula C28H31N3O6 and a molecular weight of 505.57 g/mol. Its IUPAC name is (3S)-3-(1,3-benzodioxol-5-yl)-3-[2-(5-benzyl-3-methyl-6-oxopyridazin-1-yl)hexanoylamino]propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-(1,3-benzodioxol-5-yl)-3-[2-(5-benzyl-3-methyl-6-oxopyridazin-1-yl)hexanoylamino]propanoic acid
• PubChem CID: 57057193
• Molecular Formula: C28H31N3O6
• Molecular Weight: 505.57 g/mol
• Exact Mass: 505.22
• IUPAC Name: (3S)-3-(1,3-benzodioxol-5-yl)-3-[2-(5-benzyl-3-methyl-6-oxopyridazin-1-yl)hexanoylamino]propanoic acid
• SMILES: CCCCC(C(=O)N[C@@H](CC(=O)O)c1ccc2c(c1)OCO2)n1nc(C)cc(Cc2ccccc2)c1=O
• InChI: InChI=1S/C28H31N3O6/c1-3-4-10-23(31-28(35)21(13-18(2)30-31)14-19-8-6-5-7-9-19)27(34)29-22(16-26(32)33)20-11-12-24-25(15-20)37-17-36-24/h5-9,11-13,15,22-23H,3-4,10,14,16-17H2,1-2H3,(H,29,34)(H,32,33)/t22-,23?/m0/s1
• InChIKey: CSZPLALERMAGLG-NQCNTLBGSA-N
• XLogP: 3.93
• TPSA: 119.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.57
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(1,3-benzodioxol-5-yl)-3-[2-(5-benzyl-3-methyl-6-oxopyridazin-1-yl)hexanoylamino]propanoic acid?

The IUPAC name of (3S)-3-(1,3-benzodioxol-5-yl)-3-[2-(5-benzyl-3-methyl-6-oxopyridazin-1-yl)hexanoylamino]propanoic acid (CID 57057193) is (3S)-3-(1,3-benzodioxol-5-yl)-3-[2-(5-benzyl-3-methyl-6-oxopyridazin-1-yl)hexanoylamino]propanoic acid.

What is the SMILES notation for (3S)-3-(1,3-benzodioxol-5-yl)-3-[2-(5-benzyl-3-methyl-6-oxopyridazin-1-yl)hexanoylamino]propanoic acid?

The canonical SMILES for (3S)-3-(1,3-benzodioxol-5-yl)-3-[2-(5-benzyl-3-methyl-6-oxopyridazin-1-yl)hexanoylamino]propanoic acid is CCCCC(C(=O)N[C@@H](CC(=O)O)c1ccc2c(c1)OCO2)n1nc(C)cc(Cc2ccccc2)c1=O.

What is the InChIKey of (3S)-3-(1,3-benzodioxol-5-yl)-3-[2-(5-benzyl-3-methyl-6-oxopyridazin-1-yl)hexanoylamino]propanoic acid?

The InChIKey is CSZPLALERMAGLG-NQCNTLBGSA-N. The full InChI is InChI=1S/C28H31N3O6/c1-3-4-10-23(31-28(35)21(13-18(2)30-31)14-19-8-6-5-7-9-19)27(34)29-22(16-26(32)33)20-11-12-24-25(15-20)37-17-36-24/h5-9,11-13,15,22-23H,3-4,10,14,16-17H2,1-2H3,(H,29,34)(H,32,33)/t22-,23?/m0/s1.

What are the key properties of (3S)-3-(1,3-benzodioxol-5-yl)-3-[2-(5-benzyl-3-methyl-6-oxopyridazin-1-yl)hexanoylamino]propanoic acid?

(3S)-3-(1,3-benzodioxol-5-yl)-3-[2-(5-benzyl-3-methyl-6-oxopyridazin-1-yl)hexanoylamino]propanoic acid has a molecular weight of 505.57 g/mol, XLogP of 3.93, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-(1,3-benzodioxol-5-yl)-3-[2-(5-benzyl-3-methyl-6-oxopyridazin-1-yl)hexanoylamino]propanoic acid is sourced from PubChem (CID 57057193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).