[(3R,5R)-1-acetyl-5-[[7-methyl-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methylcarbamoyl]pyrrolidin-3-yl] acetate;[(3R,5R)-1-acetyl-5-[3-methyl-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl] acetate;tert-butyl (2R,4R)-4-hydroxy-2-[[7-methyl-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methylcarbamoyl]pyrrolidine-1-carboxylate;(2R,4R)-4-hydroxy-N-[[7-methyl-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methyl]pyrrolidine-2-carboxamide

C93H106N20O21S4 — CID 159608679

About [(3R,5R)-1-acetyl-5-[[7-methyl-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methylcarbamoyl]pyrrolidin-3-yl] acetate;[(3R,5R)-1-acetyl-5-[3-methyl-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl] acetate;tert-butyl (2R,4R)-4-hydroxy-2-[[7-methyl-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methylcarbamoyl]pyrrolidine-1-carboxylate;(2R,4R)-4-hydroxy-N-[[7-methyl-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methyl]pyrrolidine-2-carboxamide

[(3R,5R)-1-acetyl-5-[[7-methyl-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methylcarbamoyl]pyrrolidin-3-yl] acetate;[(3R,5R)-1-acetyl-5-[3-methyl-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl] acetate;tert-butyl (2R,4R)-4-hydroxy-2-[[7-methyl-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methylcarbamoyl]pyrrolidine-1-carboxylate;(2R,4R)-4-hydroxy-N-[[7-methyl-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methyl]pyrrolidine-2-carboxamide (PubChem CID 159608679) has the molecular formula C93H106N20O21S4 and a molecular weight of 1968.26 g/mol. Its IUPAC name is [(3R,5R)-1-acetyl-5-[[7-methyl-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methylcarbamoyl]pyrrolidin-3-yl] acetate;[(3R,5R)-1-acetyl-5-[3-methyl-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl] acetate;tert-butyl (2R,4R)-4-hydroxy-2-[[7-methyl-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methylcarbamoyl]pyrrolidine-1-carboxylate;(2R,4R)-4-hydroxy-N-[[7-methyl-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: [(3R,5R)-1-acetyl-5-[[7-methyl-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methylcarbamoyl]pyrrolidin-3-yl] acetate;[(3R,5R)-1-acetyl-5-[3-methyl-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl] acetate;tert-butyl (2R,4R)-4-hydroxy-2-[[7-methyl-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methylcarbamoyl]pyrrolidine-1-carboxylate;(2R,4R)-4-hydroxy-N-[[7-methyl-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 159608679
• Molecular Formula: C93H106N20O21S4
• Molecular Weight: 1968.26 g/mol
• Exact Mass: 1966.67
• IUPAC Name: [(3R,5R)-1-acetyl-5-[[7-methyl-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methylcarbamoyl]pyrrolidin-3-yl] acetate;[(3R,5R)-1-acetyl-5-[3-methyl-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl] acetate;tert-butyl (2R,4R)-4-hydroxy-2-[[7-methyl-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methylcarbamoyl]pyrrolidine-1-carboxylate;(2R,4R)-4-hydroxy-N-[[7-methyl-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methyl]pyrrolidine-2-carboxamide
• SMILES: CC(=O)O[C@@H]1C[C@H](C(=O)NCc2cnc3c(n2)c(C)cn3S(=O)(=O)c2ccc(C)cc2)N(C(C)=O)C1.CC(=O)O[C@@H]1C[C@H](c2ncc3cnc4c(c(C)cn4S(=O)(=O)c4ccc(C)cc4)n23)N(C(C)=O)C1.Cc1ccc(S(=O)(=O)n2cc(C)c3nc(CNC(=O)[C@H]4C[C@@H](O)CN4)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(C)c3nc(CNC(=O)[C@H]4C[C@@H](O)CN4C(=O)OC(C)(C)C)cnc32)cc1
• InChI: InChI=1S/C25H31N5O6S.C24H27N5O6S.C24H25N5O5S.C20H23N5O4S/c1-15-6-8-19(9-7-15)37(34,35)30-13-16(2)21-22(30)26-11-17(28-21)12-27-23(32)20-10-18(31)14-29(20)24(33)36-25(3,4)5;1-14-5-7-20(8-6-14)36(33,34)29-12-15(2)22-23(29)25-10-18(27-22)11-26-24(32)21-9-19(35-17(4)31)13-28(21)16(3)30;1-14-5-7-20(8-6-14)35(32,33)28-12-15(2)22-24(28)26-11-18-10-25-23(29(18)22)21-9-19(34-17(4)31)13-27(21)16(3)30;1-12-3-5-16(6-4-12)30(28,29)25-11-13(2)18-19(25)22-8-14(24-18)9-23-20(27)17-7-15(26)10-21-17/h6-9,11,13,18,20,31H,10,12,14H2,1-5H3,(H,27,32);5-8,10,12,19,21H,9,11,13H2,1-4H3,(H,26,32);5-8,10-12,19,21H,9,13H2,1-4H3;3-6,8,11,15,17,21,26H,7,9-10H2,1-2H3,(H,23,27)/t18-,20-;2*19-,21-;15-,17-/m1111/s1
• InChIKey: MMKBCXHAKAQHCV-JIFBJMRASA-N
• XLogP: 7.11
• TPSA: 526.36 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 35
• Rotatable Bonds: 20
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1968.26
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R,5R)-1-acetyl-5-[[7-methyl-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methylcarbamoyl]pyrrolidin-3-yl] acetate;[(3R,5R)-1-acetyl-5-[3-methyl-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl] acetate;tert-butyl (2R,4R)-4-hydroxy-2-[[7-methyl-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methylcarbamoyl]pyrrolidine-1-carboxylate;(2R,4R)-4-hydroxy-N-[[7-methyl-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of [(3R,5R)-1-acetyl-5-[[7-methyl-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methylcarbamoyl]pyrrolidin-3-yl] acetate;[(3R,5R)-1-acetyl-5-[3-methyl-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl] acetate;tert-butyl (2R,4R)-4-hydroxy-2-[[7-methyl-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methylcarbamoyl]pyrrolidine-1-carboxylate;(2R,4R)-4-hydroxy-N-[[7-methyl-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methyl]pyrrolidine-2-carboxamide (CID 159608679) is [(3R,5R)-1-acetyl-5-[[7-methyl-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methylcarbamoyl]pyrrolidin-3-yl] acetate;[(3R,5R)-1-acetyl-5-[3-methyl-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl] acetate;tert-butyl (2R,4R)-4-hydroxy-2-[[7-methyl-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methylcarbamoyl]pyrrolidine-1-carboxylate;(2R,4R)-4-hydroxy-N-[[7-methyl-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for [(3R,5R)-1-acetyl-5-[[7-methyl-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methylcarbamoyl]pyrrolidin-3-yl] acetate;[(3R,5R)-1-acetyl-5-[3-methyl-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl] acetate;tert-butyl (2R,4R)-4-hydroxy-2-[[7-methyl-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methylcarbamoyl]pyrrolidine-1-carboxylate;(2R,4R)-4-hydroxy-N-[[7-methyl-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for [(3R,5R)-1-acetyl-5-[[7-methyl-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methylcarbamoyl]pyrrolidin-3-yl] acetate;[(3R,5R)-1-acetyl-5-[3-methyl-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl] acetate;tert-butyl (2R,4R)-4-hydroxy-2-[[7-methyl-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methylcarbamoyl]pyrrolidine-1-carboxylate;(2R,4R)-4-hydroxy-N-[[7-methyl-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methyl]pyrrolidine-2-carboxamide is CC(=O)O[C@@H]1C[C@H](C(=O)NCc2cnc3c(n2)c(C)cn3S(=O)(=O)c2ccc(C)cc2)N(C(C)=O)C1.CC(=O)O[C@@H]1C[C@H](c2ncc3cnc4c(c(C)cn4S(=O)(=O)c4ccc(C)cc4)n23)N(C(C)=O)C1.Cc1ccc(S(=O)(=O)n2cc(C)c3nc(CNC(=O)[C@H]4C[C@@H](O)CN4)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(C)c3nc(CNC(=O)[C@H]4C[C@@H](O)CN4C(=O)OC(C)(C)C)cnc32)cc1.

What is the InChIKey of [(3R,5R)-1-acetyl-5-[[7-methyl-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methylcarbamoyl]pyrrolidin-3-yl] acetate;[(3R,5R)-1-acetyl-5-[3-methyl-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl] acetate;tert-butyl (2R,4R)-4-hydroxy-2-[[7-methyl-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methylcarbamoyl]pyrrolidine-1-carboxylate;(2R,4R)-4-hydroxy-N-[[7-methyl-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is MMKBCXHAKAQHCV-JIFBJMRASA-N. The full InChI is InChI=1S/C25H31N5O6S.C24H27N5O6S.C24H25N5O5S.C20H23N5O4S/c1-15-6-8-19(9-7-15)37(34,35)30-13-16(2)21-22(30)26-11-17(28-21)12-27-23(32)20-10-18(31)14-29(20)24(33)36-25(3,4)5;1-14-5-7-20(8-6-14)36(33,34)29-12-15(2)22-23(29)25-10-18(27-22)11-26-24(32)21-9-19(35-17(4)31)13-28(21)16(3)30;1-14-5-7-20(8-6-14)35(32,33)28-12-15(2)22-24(28)26-11-18-10-25-23(29(18)22)21-9-19(34-17(4)31)13-27(21)16(3)30;1-12-3-5-16(6-4-12)30(28,29)25-11-13(2)18-19(25)22-8-14(24-18)9-23-20(27)17-7-15(26)10-21-17/h6-9,11,13,18,20,31H,10,12,14H2,1-5H3,(H,27,32);5-8,10,12,19,21H,9,11,13H2,1-4H3,(H,26,32);5-8,10-12,19,21H,9,13H2,1-4H3;3-6,8,11,15,17,21,26H,7,9-10H2,1-2H3,(H,23,27)/t18-,20-;2*19-,21-;15-,17-/m1111/s1.

What are the key properties of [(3R,5R)-1-acetyl-5-[[7-methyl-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methylcarbamoyl]pyrrolidin-3-yl] acetate;[(3R,5R)-1-acetyl-5-[3-methyl-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl] acetate;tert-butyl (2R,4R)-4-hydroxy-2-[[7-methyl-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methylcarbamoyl]pyrrolidine-1-carboxylate;(2R,4R)-4-hydroxy-N-[[7-methyl-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methyl]pyrrolidine-2-carboxamide?

[(3R,5R)-1-acetyl-5-[[7-methyl-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methylcarbamoyl]pyrrolidin-3-yl] acetate;[(3R,5R)-1-acetyl-5-[3-methyl-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl] acetate;tert-butyl (2R,4R)-4-hydroxy-2-[[7-methyl-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methylcarbamoyl]pyrrolidine-1-carboxylate;(2R,4R)-4-hydroxy-N-[[7-methyl-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1968.26 g/mol, XLogP of 7.11, 20 rotatable bonds, 6 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5R)-1-acetyl-5-[[7-methyl-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methylcarbamoyl]pyrrolidin-3-yl] acetate;[(3R,5R)-1-acetyl-5-[3-methyl-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl] acetate;tert-butyl (2R,4R)-4-hydroxy-2-[[7-methyl-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methylcarbamoyl]pyrrolidine-1-carboxylate;(2R,4R)-4-hydroxy-N-[[7-methyl-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 159608679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).