(3aS,6aS)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxamide;(E)-3-formyloxyprop-2-enoic acid;methane

C22H29F3N4O6 — CID 157349678

About (3aS,6aS)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxamide;(E)-3-formyloxyprop-2-enoic acid;methane

(3aS,6aS)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxamide;(E)-3-formyloxyprop-2-enoic acid;methane (PubChem CID 157349678) has the molecular formula C22H29F3N4O6 and a molecular weight of 502.49 g/mol. Its IUPAC name is (3aS,6aS)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxamide;(E)-3-formyloxyprop-2-enoic acid;methane.

Molecular Properties

• Compound Name: (3aS,6aS)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxamide;(E)-3-formyloxyprop-2-enoic acid;methane
• PubChem CID: 157349678
• Molecular Formula: C22H29F3N4O6
• Molecular Weight: 502.49 g/mol
• Exact Mass: 502.20
• IUPAC Name: (3aS,6aS)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxamide;(E)-3-formyloxyprop-2-enoic acid;methane
• SMILES: C.NC(=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/C17H21F3N4O2.C4H4O4.CH4/c18-12-6-14(20)13(19)4-10(12)3-11(21)5-16(25)24-2-1-9-7-23(17(22)26)8-15(9)24;5-3-8-2-1-4(6)7;/h4,6,9,11,15H,1-3,5,7-8,21H2,(H2,22,26);1-3H,(H,6,7);1H4/b;2-1+;/t9-,11+,15+;;/m0../s1
• InChIKey: GACZLZGBUSFIHL-IHTQYMPLSA-N
• XLogP: 1.37
• TPSA: 156.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.49
LogP ≤ 5	1.37
H-Bond Donors ≤ 5	3
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 (3aS,6aS)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxamide;(E)-3-formyloxyprop-2-enoic acid;methane?

The IUPAC name of (3aS,6aS)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxamide;(E)-3-formyloxyprop-2-enoic acid;methane (CID 157349678) is (3aS,6aS)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxamide;(E)-3-formyloxyprop-2-enoic acid;methane.

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

The canonical SMILES for (3aS,6aS)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxamide;(E)-3-formyloxyprop-2-enoic acid;methane is C.NC(=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 (3aS,6aS)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxamide;(E)-3-formyloxyprop-2-enoic acid;methane?

The InChIKey is GACZLZGBUSFIHL-IHTQYMPLSA-N. The full InChI is InChI=1S/C17H21F3N4O2.C4H4O4.CH4/c18-12-6-14(20)13(19)4-10(12)3-11(21)5-16(25)24-2-1-9-7-23(17(22)26)8-15(9)24;5-3-8-2-1-4(6)7;/h4,6,9,11,15H,1-3,5,7-8,21H2,(H2,22,26);1-3H,(H,6,7);1H4/b;2-1+;/t9-,11+,15+;;/m0../s1.

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

(3aS,6aS)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxamide;(E)-3-formyloxyprop-2-enoic acid;methane has a molecular weight of 502.49 g/mol, XLogP of 1.37, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6aS)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxamide;(E)-3-formyloxyprop-2-enoic acid;methane is sourced from PubChem (CID 157349678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).