[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-cyclopropyl-5-(oxan-4-ylmethoxy)phenyl]methanone;4-[(3aS,6aS)-5-[3-cyclopropyl-5-(oxan-4-ylmethoxy)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]benzenesulfonamide

C51H65N5O9S — CID 139450697

About [(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-cyclopropyl-5-(oxan-4-ylmethoxy)phenyl]methanone;4-[(3aS,6aS)-5-[3-cyclopropyl-5-(oxan-4-ylmethoxy)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]benzenesulfonamide

[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-cyclopropyl-5-(oxan-4-ylmethoxy)phenyl]methanone;4-[(3aS,6aS)-5-[3-cyclopropyl-5-(oxan-4-ylmethoxy)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]benzenesulfonamide (PubChem CID 139450697) has the molecular formula C51H65N5O9S and a molecular weight of 924.17 g/mol. Its IUPAC name is [(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-cyclopropyl-5-(oxan-4-ylmethoxy)phenyl]methanone;4-[(3aS,6aS)-5-[3-cyclopropyl-5-(oxan-4-ylmethoxy)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]benzenesulfonamide.

Molecular Properties

• Compound Name: [(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-cyclopropyl-5-(oxan-4-ylmethoxy)phenyl]methanone;4-[(3aS,6aS)-5-[3-cyclopropyl-5-(oxan-4-ylmethoxy)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]benzenesulfonamide
• PubChem CID: 139450697
• Molecular Formula: C51H65N5O9S
• Molecular Weight: 924.17 g/mol
• Exact Mass: 923.45
• IUPAC Name: [(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-cyclopropyl-5-(oxan-4-ylmethoxy)phenyl]methanone;4-[(3aS,6aS)-5-[3-cyclopropyl-5-(oxan-4-ylmethoxy)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]benzenesulfonamide
• SMILES: NS(=O)(=O)c1ccc(C(=O)N2C[C@H]3CN(C(=O)c4cc(OCC5CCOCC5)cc(C5CC5)c4)C[C@@H]3C2)cc1.O=C(c1cc(OCC2CCOCC2)cc(C2CC2)c1)N1C[C@@H]2CNC[C@H]2C1
• InChI: InChI=1S/C29H35N3O6S.C22H30N2O3/c30-39(35,36)27-5-3-21(4-6-27)28(33)31-14-24-16-32(17-25(24)15-31)29(34)23-11-22(20-1-2-20)12-26(13-23)38-18-19-7-9-37-10-8-19;25-22(24-12-19-10-23-11-20(19)13-24)18-7-17(16-1-2-16)8-21(9-18)27-14-15-3-5-26-6-4-15/h3-6,11-13,19-20,24-25H,1-2,7-10,14-18H2,(H2,30,35,36);7-9,15-16,19-20,23H,1-6,10-14H2/t24-,25-;19-,20-/m00/s1
• InChIKey: MUFKDZUPRAGDEJ-PXIBYIROSA-N
• XLogP: 5.52
• TPSA: 170.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	924.17
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-cyclopropyl-5-(oxan-4-ylmethoxy)phenyl]methanone;4-[(3aS,6aS)-5-[3-cyclopropyl-5-(oxan-4-ylmethoxy)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]benzenesulfonamide?

The IUPAC name of [(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-cyclopropyl-5-(oxan-4-ylmethoxy)phenyl]methanone;4-[(3aS,6aS)-5-[3-cyclopropyl-5-(oxan-4-ylmethoxy)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]benzenesulfonamide (CID 139450697) is [(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-cyclopropyl-5-(oxan-4-ylmethoxy)phenyl]methanone;4-[(3aS,6aS)-5-[3-cyclopropyl-5-(oxan-4-ylmethoxy)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]benzenesulfonamide.

What is the SMILES notation for [(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-cyclopropyl-5-(oxan-4-ylmethoxy)phenyl]methanone;4-[(3aS,6aS)-5-[3-cyclopropyl-5-(oxan-4-ylmethoxy)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]benzenesulfonamide?

The canonical SMILES for [(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-cyclopropyl-5-(oxan-4-ylmethoxy)phenyl]methanone;4-[(3aS,6aS)-5-[3-cyclopropyl-5-(oxan-4-ylmethoxy)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]benzenesulfonamide is NS(=O)(=O)c1ccc(C(=O)N2C[C@H]3CN(C(=O)c4cc(OCC5CCOCC5)cc(C5CC5)c4)C[C@@H]3C2)cc1.O=C(c1cc(OCC2CCOCC2)cc(C2CC2)c1)N1C[C@@H]2CNC[C@H]2C1.

What is the InChIKey of [(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-cyclopropyl-5-(oxan-4-ylmethoxy)phenyl]methanone;4-[(3aS,6aS)-5-[3-cyclopropyl-5-(oxan-4-ylmethoxy)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]benzenesulfonamide?

The InChIKey is MUFKDZUPRAGDEJ-PXIBYIROSA-N. The full InChI is InChI=1S/C29H35N3O6S.C22H30N2O3/c30-39(35,36)27-5-3-21(4-6-27)28(33)31-14-24-16-32(17-25(24)15-31)29(34)23-11-22(20-1-2-20)12-26(13-23)38-18-19-7-9-37-10-8-19;25-22(24-12-19-10-23-11-20(19)13-24)18-7-17(16-1-2-16)8-21(9-18)27-14-15-3-5-26-6-4-15/h3-6,11-13,19-20,24-25H,1-2,7-10,14-18H2,(H2,30,35,36);7-9,15-16,19-20,23H,1-6,10-14H2/t24-,25-;19-,20-/m00/s1.

What are the key properties of [(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-cyclopropyl-5-(oxan-4-ylmethoxy)phenyl]methanone;4-[(3aS,6aS)-5-[3-cyclopropyl-5-(oxan-4-ylmethoxy)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]benzenesulfonamide?

[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-cyclopropyl-5-(oxan-4-ylmethoxy)phenyl]methanone;4-[(3aS,6aS)-5-[3-cyclopropyl-5-(oxan-4-ylmethoxy)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]benzenesulfonamide has a molecular weight of 924.17 g/mol, XLogP of 5.52, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-cyclopropyl-5-(oxan-4-ylmethoxy)phenyl]methanone;4-[(3aS,6aS)-5-[3-cyclopropyl-5-(oxan-4-ylmethoxy)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]benzenesulfonamide is sourced from PubChem (CID 139450697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).