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

C27H33N5O7S — CID 89440095

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

3-ethyl-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 89440095) has the molecular formula C27H33N5O7S and a molecular weight of 571.66 g/mol. Its IUPAC name is 3-ethyl-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-ethyl-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: 89440095
• Molecular Formula: C27H33N5O7S
• Molecular Weight: 571.66 g/mol
• Exact Mass: 571.21
• IUPAC Name: 3-ethyl-4-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]pyrrolidine-1-carboxylic acid
• SMILES: CCC1CN(C(=O)O)CC1C(=O)CN(C(=O)OC(C)(C)C)c1cnc2c(ccn2S(=O)(=O)c2ccc(C)cc2)n1
• InChI: InChI=1S/C27H33N5O7S/c1-6-18-14-30(25(34)35)15-20(18)22(33)16-31(26(36)39-27(3,4)5)23-13-28-24-21(29-23)11-12-32(24)40(37,38)19-9-7-17(2)8-10-19/h7-13,18,20H,6,14-16H2,1-5H3,(H,34,35)
• InChIKey: RVYVBBITJCRHHO-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 152.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.66
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-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-ethyl-4-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]pyrrolidine-1-carboxylic acid (CID 89440095) is 3-ethyl-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-ethyl-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-ethyl-4-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]pyrrolidine-1-carboxylic acid is CCC1CN(C(=O)O)CC1C(=O)CN(C(=O)OC(C)(C)C)c1cnc2c(ccn2S(=O)(=O)c2ccc(C)cc2)n1.

What is the InChIKey of 3-ethyl-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 RVYVBBITJCRHHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O7S/c1-6-18-14-30(25(34)35)15-20(18)22(33)16-31(26(36)39-27(3,4)5)23-13-28-24-21(29-23)11-12-32(24)40(37,38)19-9-7-17(2)8-10-19/h7-13,18,20H,6,14-16H2,1-5H3,(H,34,35).

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

3-ethyl-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 571.66 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-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 89440095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).