bis((3R)-1-[(3aS,6aS)-5-(cyclopropanecarbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one);(E)-but-2-enedioic acid

C44H52F6N6O8 — CID 54674532

IUPACbis((3R)-1-[(3aS,6aS)-5-(cyclopropanecarbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one);(E)-but-2-enedioic acid
SMILESN[C@@H](CC(=O)N1CC[C@H]2CN(C(=O)C3CC3)C[C@H]21)Cc1cc(F)c(F)cc1F.N[C@@H](CC(=O)N1CC[C@H]2CN(C(=O)C3CC3)C[C@H]21)Cc1cc(F)c(F)cc1F.O=C(O)/C=C/C(=O)O
InChIInChI=1S/2C20H24F3N3O2.C4H4O4/c2*21-15-8-17(23)16(22)6-13(15)5-14(24)7-19(27)26-4-3-12-9-25(10-18(12)26)20(28)11-1-2-11;5-3(6)1-2-4(7)8/h2*6,8,11-12,14,18H,1-5,7,9-10,24H2;1-2H,(H,5,6)(H,7,8)/b;;2-1+/t2*12-,14+,18+;/m00./s1
InChIKeyIHNWYLZCPRDKBD-PZVCQHHFSA-N
MW906.92 g/mol
LogP3.38
Rot. Bonds12

About bis((3R)-1-[(3aS,6aS)-5-(cyclopropanecarbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one);(E)-but-2-enedioic acid

bis((3R)-1-[(3aS,6aS)-5-(cyclopropanecarbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one);(E)-but-2-enedioic acid (PubChem CID 54674532) has the molecular formula C44H52F6N6O8 and a molecular weight of 906.92 g/mol. Its IUPAC name is bis((3R)-1-[(3aS,6aS)-5-(cyclopropanecarbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one);(E)-but-2-enedioic acid.

Molecular Properties

Compound Namebis((3R)-1-[(3aS,6aS)-5-(cyclopropanecarbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one);(E)-but-2-enedioic acid
PubChem CID54674532
Molecular FormulaC44H52F6N6O8
Molecular Weight906.92 g/mol
Exact Mass906.38
IUPAC Namebis((3R)-1-[(3aS,6aS)-5-(cyclopropanecarbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one);(E)-but-2-enedioic acid
SMILESN[C@@H](CC(=O)N1CC[C@H]2CN(C(=O)C3CC3)C[C@H]21)Cc1cc(F)c(F)cc1F.N[C@@H](CC(=O)N1CC[C@H]2CN(C(=O)C3CC3)C[C@H]21)Cc1cc(F)c(F)cc1F.O=C(O)/C=C/C(=O)O
InChIInChI=1S/2C20H24F3N3O2.C4H4O4/c2*21-15-8-17(23)16(22)6-13(15)5-14(24)7-19(27)26-4-3-12-9-25(10-18(12)26)20(28)11-1-2-11;5-3(6)1-2-4(7)8/h2*6,8,11-12,14,18H,1-5,7,9-10,24H2;1-2H,(H,5,6)(H,7,8)/b;;2-1+/t2*12-,14+,18+;/m00./s1
InChIKeyIHNWYLZCPRDKBD-PZVCQHHFSA-N
XLogP3.38
TPSA207.88 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms64
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500906.92
LogP ≤ 53.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze bis((3R)-1-[(3aS,6aS)-5-(cyclopropanecarbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one);(E)-but-2-enedioic acid with MolForge

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Related Compounds

(3R)-1-[(3aS,6aS)-5-(2-hydroxyacetyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one;bis((E)-but-2-enedioic acid)
CID 54675007
1-[(3aS,6aS)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-3-methylbutan-1-one;(E)-but-2-enedioic acid
CID 89482692
bis((3R)-1-[(3aS,6aS)-5-(1-hydroxycyclopropanecarbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one);(E)-but-2-enedioic acid
CID 54674688
1-[(3aS,6aS)-5-benzoyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one
CID 89482740
1-[(3aS,6aS)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-2,2-dimethylpropan-1-one
CID 54675002
1-[(3aS,6aS)-5-(1-fluorocyclopropanecarbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one
CID 89482545
(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
(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
1-[(3aS,6aS)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonyl]cyclopropane-1-carboxamide;(E)-3-formyloxyprop-2-enoic acid;methane
CID 160812862
(3R)-1-[(3aS,6aS)-5-(3-acetylbenzoyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one
CID 54672781
1-[(3aS,6aS)-5-(benzenesulfonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one
CID 89482670
CID 140611533
CID 140611533

Frequently Asked Questions

What is the IUPAC name of bis((3R)-1-[(3aS,6aS)-5-(cyclopropanecarbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one);(E)-but-2-enedioic acid?
The IUPAC name of bis((3R)-1-[(3aS,6aS)-5-(cyclopropanecarbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one);(E)-but-2-enedioic acid (CID 54674532) is bis((3R)-1-[(3aS,6aS)-5-(cyclopropanecarbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one);(E)-but-2-enedioic acid.
What is the SMILES notation for bis((3R)-1-[(3aS,6aS)-5-(cyclopropanecarbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one);(E)-but-2-enedioic acid?
The canonical SMILES for bis((3R)-1-[(3aS,6aS)-5-(cyclopropanecarbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one);(E)-but-2-enedioic acid is N[C@@H](CC(=O)N1CC[C@H]2CN(C(=O)C3CC3)C[C@H]21)Cc1cc(F)c(F)cc1F.N[C@@H](CC(=O)N1CC[C@H]2CN(C(=O)C3CC3)C[C@H]21)Cc1cc(F)c(F)cc1F.O=C(O)/C=C/C(=O)O.
What is the InChIKey of bis((3R)-1-[(3aS,6aS)-5-(cyclopropanecarbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one);(E)-but-2-enedioic acid?
The InChIKey is IHNWYLZCPRDKBD-PZVCQHHFSA-N. The full InChI is InChI=1S/2C20H24F3N3O2.C4H4O4/c2*21-15-8-17(23)16(22)6-13(15)5-14(24)7-19(27)26-4-3-12-9-25(10-18(12)26)20(28)11-1-2-11;5-3(6)1-2-4(7)8/h2*6,8,11-12,14,18H,1-5,7,9-10,24H2;1-2H,(H,5,6)(H,7,8)/b;;2-1+/t2*12-,14+,18+;/m00./s1.
What are the key properties of bis((3R)-1-[(3aS,6aS)-5-(cyclopropanecarbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one);(E)-but-2-enedioic acid?
bis((3R)-1-[(3aS,6aS)-5-(cyclopropanecarbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one);(E)-but-2-enedioic acid has a molecular weight of 906.92 g/mol, XLogP of 3.38, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis((3R)-1-[(3aS,6aS)-5-(cyclopropanecarbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one);(E)-but-2-enedioic acid is sourced from PubChem (CID 54674532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).