3-[(2S,5S,8aS)-5-benzyl-1-naphthalen-2-ylsulfonyl-3,6-dioxo-7-(2-phenylethyl)-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-2-yl]propanoic acid

C34H33N3O6S — CID 59968858

About 3-[(2S,5S,8aS)-5-benzyl-1-naphthalen-2-ylsulfonyl-3,6-dioxo-7-(2-phenylethyl)-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-2-yl]propanoic acid

3-[(2S,5S,8aS)-5-benzyl-1-naphthalen-2-ylsulfonyl-3,6-dioxo-7-(2-phenylethyl)-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-2-yl]propanoic acid (PubChem CID 59968858) has the molecular formula C34H33N3O6S and a molecular weight of 611.72 g/mol. Its IUPAC name is 3-[(2S,5S,8aS)-5-benzyl-1-naphthalen-2-ylsulfonyl-3,6-dioxo-7-(2-phenylethyl)-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(2S,5S,8aS)-5-benzyl-1-naphthalen-2-ylsulfonyl-3,6-dioxo-7-(2-phenylethyl)-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-2-yl]propanoic acid
• PubChem CID: 59968858
• Molecular Formula: C34H33N3O6S
• Molecular Weight: 611.72 g/mol
• Exact Mass: 611.21
• IUPAC Name: 3-[(2S,5S,8aS)-5-benzyl-1-naphthalen-2-ylsulfonyl-3,6-dioxo-7-(2-phenylethyl)-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-2-yl]propanoic acid
• SMILES: O=C(O)CC[C@H]1C(=O)N2[C@@H](Cc3ccccc3)C(=O)N(CCc3ccccc3)C[C@@H]2N1S(=O)(=O)c1ccc2ccccc2c1
• InChI: InChI=1S/C34H33N3O6S/c38-32(39)18-17-29-34(41)36-30(21-25-11-5-2-6-12-25)33(40)35(20-19-24-9-3-1-4-10-24)23-31(36)37(29)44(42,43)28-16-15-26-13-7-8-14-27(26)22-28/h1-16,22,29-31H,17-21,23H2,(H,38,39)/t29-,30-,31-/m0/s1
• InChIKey: KEOJYPPKNKGVCC-CHQNGUEUSA-N
• XLogP: 3.93
• TPSA: 115.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.72
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,5S,8aS)-5-benzyl-1-naphthalen-2-ylsulfonyl-3,6-dioxo-7-(2-phenylethyl)-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-2-yl]propanoic acid?

The IUPAC name of 3-[(2S,5S,8aS)-5-benzyl-1-naphthalen-2-ylsulfonyl-3,6-dioxo-7-(2-phenylethyl)-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-2-yl]propanoic acid (CID 59968858) is 3-[(2S,5S,8aS)-5-benzyl-1-naphthalen-2-ylsulfonyl-3,6-dioxo-7-(2-phenylethyl)-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-2-yl]propanoic acid.

What is the SMILES notation for 3-[(2S,5S,8aS)-5-benzyl-1-naphthalen-2-ylsulfonyl-3,6-dioxo-7-(2-phenylethyl)-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-2-yl]propanoic acid?

The canonical SMILES for 3-[(2S,5S,8aS)-5-benzyl-1-naphthalen-2-ylsulfonyl-3,6-dioxo-7-(2-phenylethyl)-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-2-yl]propanoic acid is O=C(O)CC[C@H]1C(=O)N2[C@@H](Cc3ccccc3)C(=O)N(CCc3ccccc3)C[C@@H]2N1S(=O)(=O)c1ccc2ccccc2c1.

What is the InChIKey of 3-[(2S,5S,8aS)-5-benzyl-1-naphthalen-2-ylsulfonyl-3,6-dioxo-7-(2-phenylethyl)-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-2-yl]propanoic acid?

The InChIKey is KEOJYPPKNKGVCC-CHQNGUEUSA-N. The full InChI is InChI=1S/C34H33N3O6S/c38-32(39)18-17-29-34(41)36-30(21-25-11-5-2-6-12-25)33(40)35(20-19-24-9-3-1-4-10-24)23-31(36)37(29)44(42,43)28-16-15-26-13-7-8-14-27(26)22-28/h1-16,22,29-31H,17-21,23H2,(H,38,39)/t29-,30-,31-/m0/s1.

What are the key properties of 3-[(2S,5S,8aS)-5-benzyl-1-naphthalen-2-ylsulfonyl-3,6-dioxo-7-(2-phenylethyl)-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-2-yl]propanoic acid?

3-[(2S,5S,8aS)-5-benzyl-1-naphthalen-2-ylsulfonyl-3,6-dioxo-7-(2-phenylethyl)-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-2-yl]propanoic acid has a molecular weight of 611.72 g/mol, XLogP of 3.93, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S,5S,8aS)-5-benzyl-1-naphthalen-2-ylsulfonyl-3,6-dioxo-7-(2-phenylethyl)-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-2-yl]propanoic acid is sourced from PubChem (CID 59968858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).