[(3R,5R)-1-acetyl-5-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methylcarbamoyl]pyrrolidin-3-yl] acetate;(2R,4R)-4-hydroxy-N-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methyl]pyrrolidine-2-carboxamide;hydrochloride

C42H47ClN10O10S2 — CID 159408393

About [(3R,5R)-1-acetyl-5-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methylcarbamoyl]pyrrolidin-3-yl] acetate;(2R,4R)-4-hydroxy-N-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methyl]pyrrolidine-2-carboxamide;hydrochloride

[(3R,5R)-1-acetyl-5-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methylcarbamoyl]pyrrolidin-3-yl] acetate;(2R,4R)-4-hydroxy-N-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methyl]pyrrolidine-2-carboxamide;hydrochloride (PubChem CID 159408393) has the molecular formula C42H47ClN10O10S2 and a molecular weight of 951.48 g/mol. Its IUPAC name is [(3R,5R)-1-acetyl-5-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methylcarbamoyl]pyrrolidin-3-yl] acetate;(2R,4R)-4-hydroxy-N-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methyl]pyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: [(3R,5R)-1-acetyl-5-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methylcarbamoyl]pyrrolidin-3-yl] acetate;(2R,4R)-4-hydroxy-N-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methyl]pyrrolidine-2-carboxamide;hydrochloride
• PubChem CID: 159408393
• Molecular Formula: C42H47ClN10O10S2
• Molecular Weight: 951.48 g/mol
• Exact Mass: 950.26
• IUPAC Name: [(3R,5R)-1-acetyl-5-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methylcarbamoyl]pyrrolidin-3-yl] acetate;(2R,4R)-4-hydroxy-N-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methyl]pyrrolidine-2-carboxamide;hydrochloride
• SMILES: CC(=O)O[C@@H]1C[C@H](C(=O)NCc2cnc3c(ccn3S(=O)(=O)c3ccc(C)cc3)n2)N(C(C)=O)C1.Cc1ccc(S(=O)(=O)n2ccc3nc(CNC(=O)[C@H]4C[C@@H](O)CN4)cnc32)cc1.Cl
• InChI: InChI=1S/C23H25N5O6S.C19H21N5O4S.ClH/c1-14-4-6-19(7-5-14)35(32,33)28-9-8-20-22(28)24-11-17(26-20)12-25-23(31)21-10-18(34-16(3)30)13-27(21)15(2)29;1-12-2-4-15(5-3-12)29(27,28)24-7-6-16-18(24)21-9-13(23-16)10-22-19(26)17-8-14(25)11-20-17;/h4-9,11,18,21H,10,12-13H2,1-3H3,(H,25,31);2-7,9,14,17,20,25H,8,10-11H2,1H3,(H,22,26);1H/t18-,21-;14-,17-;/m11./s1
• InChIKey: QGJWNEGBTNUOOG-MYBVFKIWSA-N
• XLogP: 1.88
• TPSA: 266.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	951.48
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of [(3R,5R)-1-acetyl-5-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methylcarbamoyl]pyrrolidin-3-yl] acetate;(2R,4R)-4-hydroxy-N-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methyl]pyrrolidine-2-carboxamide;hydrochloride?

The IUPAC name of [(3R,5R)-1-acetyl-5-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methylcarbamoyl]pyrrolidin-3-yl] acetate;(2R,4R)-4-hydroxy-N-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methyl]pyrrolidine-2-carboxamide;hydrochloride (CID 159408393) is [(3R,5R)-1-acetyl-5-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methylcarbamoyl]pyrrolidin-3-yl] acetate;(2R,4R)-4-hydroxy-N-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methyl]pyrrolidine-2-carboxamide;hydrochloride.

What is the SMILES notation for [(3R,5R)-1-acetyl-5-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methylcarbamoyl]pyrrolidin-3-yl] acetate;(2R,4R)-4-hydroxy-N-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methyl]pyrrolidine-2-carboxamide;hydrochloride?

The canonical SMILES for [(3R,5R)-1-acetyl-5-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methylcarbamoyl]pyrrolidin-3-yl] acetate;(2R,4R)-4-hydroxy-N-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methyl]pyrrolidine-2-carboxamide;hydrochloride is CC(=O)O[C@@H]1C[C@H](C(=O)NCc2cnc3c(ccn3S(=O)(=O)c3ccc(C)cc3)n2)N(C(C)=O)C1.Cc1ccc(S(=O)(=O)n2ccc3nc(CNC(=O)[C@H]4C[C@@H](O)CN4)cnc32)cc1.Cl.

What is the InChIKey of [(3R,5R)-1-acetyl-5-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methylcarbamoyl]pyrrolidin-3-yl] acetate;(2R,4R)-4-hydroxy-N-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methyl]pyrrolidine-2-carboxamide;hydrochloride?

The InChIKey is QGJWNEGBTNUOOG-MYBVFKIWSA-N. The full InChI is InChI=1S/C23H25N5O6S.C19H21N5O4S.ClH/c1-14-4-6-19(7-5-14)35(32,33)28-9-8-20-22(28)24-11-17(26-20)12-25-23(31)21-10-18(34-16(3)30)13-27(21)15(2)29;1-12-2-4-15(5-3-12)29(27,28)24-7-6-16-18(24)21-9-13(23-16)10-22-19(26)17-8-14(25)11-20-17;/h4-9,11,18,21H,10,12-13H2,1-3H3,(H,25,31);2-7,9,14,17,20,25H,8,10-11H2,1H3,(H,22,26);1H/t18-,21-;14-,17-;/m11./s1.

What are the key properties of [(3R,5R)-1-acetyl-5-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methylcarbamoyl]pyrrolidin-3-yl] acetate;(2R,4R)-4-hydroxy-N-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methyl]pyrrolidine-2-carboxamide;hydrochloride?

[(3R,5R)-1-acetyl-5-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methylcarbamoyl]pyrrolidin-3-yl] acetate;(2R,4R)-4-hydroxy-N-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methyl]pyrrolidine-2-carboxamide;hydrochloride has a molecular weight of 951.48 g/mol, XLogP of 1.88, 11 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5R)-1-acetyl-5-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methylcarbamoyl]pyrrolidin-3-yl] acetate;(2R,4R)-4-hydroxy-N-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methyl]pyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 159408393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).