3-methyl-4-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]pyrrolidine-1-carboxylic acid

C26H31N5O7S — CID 89440448

About 3-methyl-4-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]pyrrolidine-1-carboxylic acid

3-methyl-4-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]pyrrolidine-1-carboxylic acid (PubChem CID 89440448) has the molecular formula C26H31N5O7S and a molecular weight of 557.63 g/mol. Its IUPAC name is 3-methyl-4-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-methyl-4-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]pyrrolidine-1-carboxylic acid
• PubChem CID: 89440448
• Molecular Formula: C26H31N5O7S
• Molecular Weight: 557.63 g/mol
• Exact Mass: 557.19
• IUPAC Name: 3-methyl-4-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]pyrrolidine-1-carboxylic acid
• SMILES: Cc1ccc(S(=O)(=O)n2ccc3nc(N(CC(=O)C4CN(C(=O)O)CC4C)C(=O)OC(C)(C)C)cnc32)cc1
• InChI: InChI=1S/C26H31N5O7S/c1-16-6-8-18(9-7-16)39(36,37)31-11-10-20-23(31)27-12-22(28-20)30(25(35)38-26(3,4)5)15-21(32)19-14-29(24(33)34)13-17(19)2/h6-12,17,19H,13-15H2,1-5H3,(H,33,34)
• InChIKey: BKLNZWJNSVZMFI-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 152.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.63
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]pyrrolidine-1-carboxylic acid?

The IUPAC name of 3-methyl-4-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]pyrrolidine-1-carboxylic acid (CID 89440448) is 3-methyl-4-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]pyrrolidine-1-carboxylic acid.

What is the SMILES notation for 3-methyl-4-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]pyrrolidine-1-carboxylic acid?

The canonical SMILES for 3-methyl-4-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]pyrrolidine-1-carboxylic acid is Cc1ccc(S(=O)(=O)n2ccc3nc(N(CC(=O)C4CN(C(=O)O)CC4C)C(=O)OC(C)(C)C)cnc32)cc1.

What is the InChIKey of 3-methyl-4-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]pyrrolidine-1-carboxylic acid?

The InChIKey is BKLNZWJNSVZMFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O7S/c1-16-6-8-18(9-7-16)39(36,37)31-11-10-20-23(31)27-12-22(28-20)30(25(35)38-26(3,4)5)15-21(32)19-14-29(24(33)34)13-17(19)2/h6-12,17,19H,13-15H2,1-5H3,(H,33,34).

What are the key properties of 3-methyl-4-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]pyrrolidine-1-carboxylic acid?

3-methyl-4-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]pyrrolidine-1-carboxylic acid has a molecular weight of 557.63 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-4-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 89440448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).