benzyl (3R,4S)-3-[4-ethoxy-3-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-4-oxobutanoyl]-4-ethylpyrrolidine-1-carboxylate

C33H36N4O7S — CID 135302263

About benzyl (3R,4S)-3-[4-ethoxy-3-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-4-oxobutanoyl]-4-ethylpyrrolidine-1-carboxylate

benzyl (3R,4S)-3-[4-ethoxy-3-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-4-oxobutanoyl]-4-ethylpyrrolidine-1-carboxylate (PubChem CID 135302263) has the molecular formula C33H36N4O7S and a molecular weight of 632.74 g/mol. Its IUPAC name is benzyl (3R,4S)-3-[4-ethoxy-3-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-4-oxobutanoyl]-4-ethylpyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl (3R,4S)-3-[4-ethoxy-3-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-4-oxobutanoyl]-4-ethylpyrrolidine-1-carboxylate
• PubChem CID: 135302263
• Molecular Formula: C33H36N4O7S
• Molecular Weight: 632.74 g/mol
• Exact Mass: 632.23
• IUPAC Name: benzyl (3R,4S)-3-[4-ethoxy-3-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-4-oxobutanoyl]-4-ethylpyrrolidine-1-carboxylate
• SMILES: CCOC(=O)C(CC(=O)[C@H]1CN(C(=O)OCc2ccccc2)C[C@H]1CC)c1cnc2c(ccn2S(=O)(=O)c2ccc(C)cc2)n1
• InChI: InChI=1S/C33H36N4O7S/c1-4-24-19-36(33(40)44-21-23-9-7-6-8-10-23)20-27(24)30(38)17-26(32(39)43-5-2)29-18-34-31-28(35-29)15-16-37(31)45(41,42)25-13-11-22(3)12-14-25/h6-16,18,24,26-27H,4-5,17,19-21H2,1-3H3/t24-,26?,27+/m1/s1
• InChIKey: ZFRQBABITPKQJQ-YZLRFICZSA-N
• XLogP: 4.88
• TPSA: 137.76 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.74
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of benzyl (3R,4S)-3-[4-ethoxy-3-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-4-oxobutanoyl]-4-ethylpyrrolidine-1-carboxylate?

The IUPAC name of benzyl (3R,4S)-3-[4-ethoxy-3-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-4-oxobutanoyl]-4-ethylpyrrolidine-1-carboxylate (CID 135302263) is benzyl (3R,4S)-3-[4-ethoxy-3-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-4-oxobutanoyl]-4-ethylpyrrolidine-1-carboxylate.

What is the SMILES notation for benzyl (3R,4S)-3-[4-ethoxy-3-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-4-oxobutanoyl]-4-ethylpyrrolidine-1-carboxylate?

The canonical SMILES for benzyl (3R,4S)-3-[4-ethoxy-3-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-4-oxobutanoyl]-4-ethylpyrrolidine-1-carboxylate is CCOC(=O)C(CC(=O)[C@H]1CN(C(=O)OCc2ccccc2)C[C@H]1CC)c1cnc2c(ccn2S(=O)(=O)c2ccc(C)cc2)n1.

What is the InChIKey of benzyl (3R,4S)-3-[4-ethoxy-3-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-4-oxobutanoyl]-4-ethylpyrrolidine-1-carboxylate?

The InChIKey is ZFRQBABITPKQJQ-YZLRFICZSA-N. The full InChI is InChI=1S/C33H36N4O7S/c1-4-24-19-36(33(40)44-21-23-9-7-6-8-10-23)20-27(24)30(38)17-26(32(39)43-5-2)29-18-34-31-28(35-29)15-16-37(31)45(41,42)25-13-11-22(3)12-14-25/h6-16,18,24,26-27H,4-5,17,19-21H2,1-3H3/t24-,26?,27+/m1/s1.

What are the key properties of benzyl (3R,4S)-3-[4-ethoxy-3-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-4-oxobutanoyl]-4-ethylpyrrolidine-1-carboxylate?

benzyl (3R,4S)-3-[4-ethoxy-3-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-4-oxobutanoyl]-4-ethylpyrrolidine-1-carboxylate has a molecular weight of 632.74 g/mol, XLogP of 4.88, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (3R,4S)-3-[4-ethoxy-3-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-4-oxobutanoyl]-4-ethylpyrrolidine-1-carboxylate is sourced from PubChem (CID 135302263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).