(2R)-N-[(2S)-1-[(3aR,6S,6aS)-6-(3,4-difluorophenoxy)-4-(2-methylpropylsulfonyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-methylbutanamide

C27H41F2N3O5S — CID 161097452

About (2R)-N-[(2S)-1-[(3aR,6S,6aS)-6-(3,4-difluorophenoxy)-4-(2-methylpropylsulfonyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-methylbutanamide

(2R)-N-[(2S)-1-[(3aR,6S,6aS)-6-(3,4-difluorophenoxy)-4-(2-methylpropylsulfonyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-methylbutanamide (PubChem CID 161097452) has the molecular formula C27H41F2N3O5S and a molecular weight of 557.70 g/mol. Its IUPAC name is (2R)-N-[(2S)-1-[(3aR,6S,6aS)-6-(3,4-difluorophenoxy)-4-(2-methylpropylsulfonyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-methylbutanamide.

Molecular Properties

• Compound Name: (2R)-N-[(2S)-1-[(3aR,6S,6aS)-6-(3,4-difluorophenoxy)-4-(2-methylpropylsulfonyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-methylbutanamide
• PubChem CID: 161097452
• Molecular Formula: C27H41F2N3O5S
• Molecular Weight: 557.70 g/mol
• Exact Mass: 557.27
• IUPAC Name: (2R)-N-[(2S)-1-[(3aR,6S,6aS)-6-(3,4-difluorophenoxy)-4-(2-methylpropylsulfonyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-methylbutanamide
• SMILES: CC[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@@H]2[C@H]1[C@@H](Oc1ccc(F)c(F)c1)CN2S(=O)(=O)CC(C)C)C(C)(C)C
• InChI: InChI=1S/C27H41F2N3O5S/c1-8-17(4)25(33)30-24(27(5,6)7)26(34)31-12-11-21-23(31)22(14-32(21)38(35,36)15-16(2)3)37-18-9-10-19(28)20(29)13-18/h9-10,13,16-17,21-24H,8,11-12,14-15H2,1-7H3,(H,30,33)/t17-,21-,22+,23+,24-/m1/s1
• InChIKey: UHZAPHGCZXTCKX-OPBLACEUSA-N
• XLogP: 3.56
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.70
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-1-[(3aR,6S,6aS)-6-(3,4-difluorophenoxy)-4-(2-methylpropylsulfonyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-methylbutanamide?

The IUPAC name of (2R)-N-[(2S)-1-[(3aR,6S,6aS)-6-(3,4-difluorophenoxy)-4-(2-methylpropylsulfonyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-methylbutanamide (CID 161097452) is (2R)-N-[(2S)-1-[(3aR,6S,6aS)-6-(3,4-difluorophenoxy)-4-(2-methylpropylsulfonyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-methylbutanamide.

What is the SMILES notation for (2R)-N-[(2S)-1-[(3aR,6S,6aS)-6-(3,4-difluorophenoxy)-4-(2-methylpropylsulfonyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-methylbutanamide?

The canonical SMILES for (2R)-N-[(2S)-1-[(3aR,6S,6aS)-6-(3,4-difluorophenoxy)-4-(2-methylpropylsulfonyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-methylbutanamide is CC[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@@H]2[C@H]1[C@@H](Oc1ccc(F)c(F)c1)CN2S(=O)(=O)CC(C)C)C(C)(C)C.

What is the InChIKey of (2R)-N-[(2S)-1-[(3aR,6S,6aS)-6-(3,4-difluorophenoxy)-4-(2-methylpropylsulfonyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-methylbutanamide?

The InChIKey is UHZAPHGCZXTCKX-OPBLACEUSA-N. The full InChI is InChI=1S/C27H41F2N3O5S/c1-8-17(4)25(33)30-24(27(5,6)7)26(34)31-12-11-21-23(31)22(14-32(21)38(35,36)15-16(2)3)37-18-9-10-19(28)20(29)13-18/h9-10,13,16-17,21-24H,8,11-12,14-15H2,1-7H3,(H,30,33)/t17-,21-,22+,23+,24-/m1/s1.

What are the key properties of (2R)-N-[(2S)-1-[(3aR,6S,6aS)-6-(3,4-difluorophenoxy)-4-(2-methylpropylsulfonyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-methylbutanamide?

(2R)-N-[(2S)-1-[(3aR,6S,6aS)-6-(3,4-difluorophenoxy)-4-(2-methylpropylsulfonyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-methylbutanamide has a molecular weight of 557.70 g/mol, XLogP of 3.56, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2S)-1-[(3aR,6S,6aS)-6-(3,4-difluorophenoxy)-4-(2-methylpropylsulfonyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-methylbutanamide is sourced from PubChem (CID 161097452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).