(3R)-1-[(3aS,6aS)-5-(2-methylpropanoyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one;(E)-3-formyloxyprop-2-enoic acid;methane

C25H34F3N3O6 — CID 162009136

About (3R)-1-[(3aS,6aS)-5-(2-methylpropanoyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one;(E)-3-formyloxyprop-2-enoic acid;methane

(3R)-1-[(3aS,6aS)-5-(2-methylpropanoyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one;(E)-3-formyloxyprop-2-enoic acid;methane (PubChem CID 162009136) has the molecular formula C25H34F3N3O6 and a molecular weight of 529.56 g/mol. Its IUPAC name is (3R)-1-[(3aS,6aS)-5-(2-methylpropanoyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one;(E)-3-formyloxyprop-2-enoic acid;methane.

Molecular Properties

• Compound Name: (3R)-1-[(3aS,6aS)-5-(2-methylpropanoyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one;(E)-3-formyloxyprop-2-enoic acid;methane
• PubChem CID: 162009136
• Molecular Formula: C25H34F3N3O6
• Molecular Weight: 529.56 g/mol
• Exact Mass: 529.24
• IUPAC Name: (3R)-1-[(3aS,6aS)-5-(2-methylpropanoyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one;(E)-3-formyloxyprop-2-enoic acid;methane
• SMILES: C.CC(C)C(=O)N1C[C@@H]2CCN(C(=O)C[C@H](N)Cc3cc(F)c(F)cc3F)[C@@H]2C1.O=CO/C=C/C(=O)O
• InChI: InChI=1S/C20H26F3N3O2.C4H4O4.CH4/c1-11(2)20(28)25-9-12-3-4-26(18(12)10-25)19(27)7-14(24)5-13-6-16(22)17(23)8-15(13)21;5-3-8-2-1-4(6)7;/h6,8,11-12,14,18H,3-5,7,9-10,24H2,1-2H3;1-3H,(H,6,7);1H4/b;2-1+;/t12-,14+,18+;;/m0../s1
• InChIKey: DQWIJJCDFGZJCK-OTEMBQEGSA-N
• XLogP: 2.47
• TPSA: 130.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.56
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(3aS,6aS)-5-(2-methylpropanoyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one;(E)-3-formyloxyprop-2-enoic acid;methane?

The IUPAC name of (3R)-1-[(3aS,6aS)-5-(2-methylpropanoyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one;(E)-3-formyloxyprop-2-enoic acid;methane (CID 162009136) is (3R)-1-[(3aS,6aS)-5-(2-methylpropanoyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one;(E)-3-formyloxyprop-2-enoic acid;methane.

What is the SMILES notation for (3R)-1-[(3aS,6aS)-5-(2-methylpropanoyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one;(E)-3-formyloxyprop-2-enoic acid;methane?

The canonical SMILES for (3R)-1-[(3aS,6aS)-5-(2-methylpropanoyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one;(E)-3-formyloxyprop-2-enoic acid;methane is C.CC(C)C(=O)N1C[C@@H]2CCN(C(=O)C[C@H](N)Cc3cc(F)c(F)cc3F)[C@@H]2C1.O=CO/C=C/C(=O)O.

What is the InChIKey of (3R)-1-[(3aS,6aS)-5-(2-methylpropanoyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one;(E)-3-formyloxyprop-2-enoic acid;methane?

The InChIKey is DQWIJJCDFGZJCK-OTEMBQEGSA-N. The full InChI is InChI=1S/C20H26F3N3O2.C4H4O4.CH4/c1-11(2)20(28)25-9-12-3-4-26(18(12)10-25)19(27)7-14(24)5-13-6-16(22)17(23)8-15(13)21;5-3-8-2-1-4(6)7;/h6,8,11-12,14,18H,3-5,7,9-10,24H2,1-2H3;1-3H,(H,6,7);1H4/b;2-1+;/t12-,14+,18+;;/m0../s1.

What are the key properties of (3R)-1-[(3aS,6aS)-5-(2-methylpropanoyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one;(E)-3-formyloxyprop-2-enoic acid;methane?

(3R)-1-[(3aS,6aS)-5-(2-methylpropanoyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one;(E)-3-formyloxyprop-2-enoic acid;methane has a molecular weight of 529.56 g/mol, XLogP of 2.47, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[(3aS,6aS)-5-(2-methylpropanoyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one;(E)-3-formyloxyprop-2-enoic acid;methane is sourced from PubChem (CID 162009136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).