[(3R,5R)-1-acetyl-5-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methylcarbamoyl]pyrrolidin-3-yl] acetate;[(3R,5R)-1-acetyl-5-[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

C46H48N10O11S2 — CID 159068221

About [(3R,5R)-1-acetyl-5-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methylcarbamoyl]pyrrolidin-3-yl] acetate;[(3R,5R)-1-acetyl-5-[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

[(3R,5R)-1-acetyl-5-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methylcarbamoyl]pyrrolidin-3-yl] acetate;[(3R,5R)-1-acetyl-5-[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 (PubChem CID 159068221) has the molecular formula C46H48N10O11S2 and a molecular weight of 981.08 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;[(3R,5R)-1-acetyl-5-[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.

Molecular Properties

• Compound Name: [(3R,5R)-1-acetyl-5-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methylcarbamoyl]pyrrolidin-3-yl] acetate;[(3R,5R)-1-acetyl-5-[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
• PubChem CID: 159068221
• Molecular Formula: C46H48N10O11S2
• Molecular Weight: 981.08 g/mol
• Exact Mass: 980.29
• IUPAC Name: [(3R,5R)-1-acetyl-5-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methylcarbamoyl]pyrrolidin-3-yl] acetate;[(3R,5R)-1-acetyl-5-[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
• SMILES: CC(=O)O[C@@H]1C[C@H](C(=O)NCc2cnc3c(ccn3S(=O)(=O)c3ccc(C)cc3)n2)N(C(C)=O)C1.CC(=O)O[C@@H]1C[C@H](c2ncc3cnc4c(ccn4S(=O)(=O)c4ccc(C)cc4)n23)N(C(C)=O)C1
• InChI: InChI=1S/C23H25N5O6S.C23H23N5O5S/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;1-14-4-6-19(7-5-14)34(31,32)27-9-8-20-22(27)24-11-17-12-25-23(28(17)20)21-10-18(33-16(3)30)13-26(21)15(2)29/h4-9,11,18,21H,10,12-13H2,1-3H3,(H,25,31);4-9,11-12,18,21H,10,13H2,1-3H3/t2*18-,21-/m11/s1
• InChIKey: JZIAFWNRUQKZPZ-GLYDDVKTSA-N
• XLogP: 3.60
• TPSA: 256.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 10
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	981.08
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

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;[(3R,5R)-1-acetyl-5-[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?

The IUPAC name of [(3R,5R)-1-acetyl-5-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methylcarbamoyl]pyrrolidin-3-yl] acetate;[(3R,5R)-1-acetyl-5-[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 (CID 159068221) is [(3R,5R)-1-acetyl-5-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methylcarbamoyl]pyrrolidin-3-yl] acetate;[(3R,5R)-1-acetyl-5-[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.

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;[(3R,5R)-1-acetyl-5-[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?

The canonical SMILES for [(3R,5R)-1-acetyl-5-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methylcarbamoyl]pyrrolidin-3-yl] acetate;[(3R,5R)-1-acetyl-5-[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 is CC(=O)O[C@@H]1C[C@H](C(=O)NCc2cnc3c(ccn3S(=O)(=O)c3ccc(C)cc3)n2)N(C(C)=O)C1.CC(=O)O[C@@H]1C[C@H](c2ncc3cnc4c(ccn4S(=O)(=O)c4ccc(C)cc4)n23)N(C(C)=O)C1.

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;[(3R,5R)-1-acetyl-5-[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?

The InChIKey is JZIAFWNRUQKZPZ-GLYDDVKTSA-N. The full InChI is InChI=1S/C23H25N5O6S.C23H23N5O5S/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;1-14-4-6-19(7-5-14)34(31,32)27-9-8-20-22(27)24-11-17-12-25-23(28(17)20)21-10-18(33-16(3)30)13-26(21)15(2)29/h4-9,11,18,21H,10,12-13H2,1-3H3,(H,25,31);4-9,11-12,18,21H,10,13H2,1-3H3/t2*18-,21-/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;[(3R,5R)-1-acetyl-5-[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?

[(3R,5R)-1-acetyl-5-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methylcarbamoyl]pyrrolidin-3-yl] acetate;[(3R,5R)-1-acetyl-5-[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 has a molecular weight of 981.08 g/mol, XLogP of 3.60, 10 rotatable bonds, 1 hydrogen bond donors, and 18 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;[(3R,5R)-1-acetyl-5-[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 is sourced from PubChem (CID 159068221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).