(3R)-1-[(3aS,6aS)-5-(1-methylcyclopropanecarbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one;tert-butyl N-[(2R)-4-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate;(E)-3-formyloxyprop-2-enoic acid

C46H58F6N6O9 — CID 157350776

About (3R)-1-[(3aS,6aS)-5-(1-methylcyclopropanecarbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one;tert-butyl N-[(2R)-4-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate;(E)-3-formyloxyprop-2-enoic acid

(3R)-1-[(3aS,6aS)-5-(1-methylcyclopropanecarbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one;tert-butyl N-[(2R)-4-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate;(E)-3-formyloxyprop-2-enoic acid (PubChem CID 157350776) has the molecular formula C46H58F6N6O9 and a molecular weight of 952.99 g/mol. Its IUPAC name is (3R)-1-[(3aS,6aS)-5-(1-methylcyclopropanecarbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one;tert-butyl N-[(2R)-4-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate;(E)-3-formyloxyprop-2-enoic acid.

Molecular Properties

• Compound Name: (3R)-1-[(3aS,6aS)-5-(1-methylcyclopropanecarbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one;tert-butyl N-[(2R)-4-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate;(E)-3-formyloxyprop-2-enoic acid
• PubChem CID: 157350776
• Molecular Formula: C46H58F6N6O9
• Molecular Weight: 952.99 g/mol
• Exact Mass: 952.42
• IUPAC Name: (3R)-1-[(3aS,6aS)-5-(1-methylcyclopropanecarbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one;tert-butyl N-[(2R)-4-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate;(E)-3-formyloxyprop-2-enoic acid
• SMILES: CC(C)(C)OC(=O)N[C@@H](CC(=O)N1CC[C@H]2CNC[C@H]21)Cc1cc(F)c(F)cc1F.CC1(C(=O)N2C[C@@H]3CCN(C(=O)C[C@H](N)Cc4cc(F)c(F)cc4F)[C@@H]3C2)CC1.O=CO/C=C/C(=O)O
• InChI: InChI=1S/C21H28F3N3O3.C21H26F3N3O2.C4H4O4/c1-21(2,3)30-20(29)26-14(6-13-7-16(23)17(24)9-15(13)22)8-19(28)27-5-4-12-10-25-11-18(12)27;1-21(3-4-21)20(29)26-10-12-2-5-27(18(12)11-26)19(28)8-14(25)6-13-7-16(23)17(24)9-15(13)22;5-3-8-2-1-4(6)7/h7,9,12,14,18,25H,4-6,8,10-11H2,1-3H3,(H,26,29);7,9,12,14,18H,2-6,8,10-11,25H2,1H3;1-3H,(H,6,7)/b;;2-1+/t2*12-,14+,18+;/m00./s1
• InChIKey: BHMUEYBHYRGWGT-PZVCQHHFSA-N
• XLogP: 4.73
• TPSA: 200.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	952.99
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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-(1-methylcyclopropanecarbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one;tert-butyl N-[(2R)-4-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate;(E)-3-formyloxyprop-2-enoic acid?

The IUPAC name of (3R)-1-[(3aS,6aS)-5-(1-methylcyclopropanecarbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one;tert-butyl N-[(2R)-4-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate;(E)-3-formyloxyprop-2-enoic acid (CID 157350776) is (3R)-1-[(3aS,6aS)-5-(1-methylcyclopropanecarbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one;tert-butyl N-[(2R)-4-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate;(E)-3-formyloxyprop-2-enoic acid.

What is the SMILES notation for (3R)-1-[(3aS,6aS)-5-(1-methylcyclopropanecarbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one;tert-butyl N-[(2R)-4-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate;(E)-3-formyloxyprop-2-enoic acid?

The canonical SMILES for (3R)-1-[(3aS,6aS)-5-(1-methylcyclopropanecarbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one;tert-butyl N-[(2R)-4-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate;(E)-3-formyloxyprop-2-enoic acid is CC(C)(C)OC(=O)N[C@@H](CC(=O)N1CC[C@H]2CNC[C@H]21)Cc1cc(F)c(F)cc1F.CC1(C(=O)N2C[C@@H]3CCN(C(=O)C[C@H](N)Cc4cc(F)c(F)cc4F)[C@@H]3C2)CC1.O=CO/C=C/C(=O)O.

What is the InChIKey of (3R)-1-[(3aS,6aS)-5-(1-methylcyclopropanecarbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one;tert-butyl N-[(2R)-4-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate;(E)-3-formyloxyprop-2-enoic acid?

The InChIKey is BHMUEYBHYRGWGT-PZVCQHHFSA-N. The full InChI is InChI=1S/C21H28F3N3O3.C21H26F3N3O2.C4H4O4/c1-21(2,3)30-20(29)26-14(6-13-7-16(23)17(24)9-15(13)22)8-19(28)27-5-4-12-10-25-11-18(12)27;1-21(3-4-21)20(29)26-10-12-2-5-27(18(12)11-26)19(28)8-14(25)6-13-7-16(23)17(24)9-15(13)22;5-3-8-2-1-4(6)7/h7,9,12,14,18,25H,4-6,8,10-11H2,1-3H3,(H,26,29);7,9,12,14,18H,2-6,8,10-11,25H2,1H3;1-3H,(H,6,7)/b;;2-1+/t2*12-,14+,18+;/m00./s1.

What are the key properties of (3R)-1-[(3aS,6aS)-5-(1-methylcyclopropanecarbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one;tert-butyl N-[(2R)-4-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate;(E)-3-formyloxyprop-2-enoic acid?

(3R)-1-[(3aS,6aS)-5-(1-methylcyclopropanecarbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one;tert-butyl N-[(2R)-4-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate;(E)-3-formyloxyprop-2-enoic acid has a molecular weight of 952.99 g/mol, XLogP of 4.73, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[(3aS,6aS)-5-(1-methylcyclopropanecarbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one;tert-butyl N-[(2R)-4-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate;(E)-3-formyloxyprop-2-enoic acid is sourced from PubChem (CID 157350776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).