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

C25H32F3N3O6 — CID 89482692

IUPAC1-[(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
SMILESCC(C)CC(=O)N1C[C@@H]2CCN(C(=O)C[C@H](N)Cc3cc(F)c(F)cc3F)[C@@H]2C1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C21H28F3N3O2.C4H4O4/c1-12(2)5-20(28)26-10-13-3-4-27(19(13)11-26)21(29)8-15(25)6-14-7-17(23)18(24)9-16(14)22;5-3(6)1-2-4(7)8/h7,9,12-13,15,19H,3-6,8,10-11,25H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t13-,15+,19+;/m0./s1
InChIKeyLSIMFUMNIIWYNJ-NQJNKTFMSA-N
MW527.54 g/mol
LogP2.18
Rot. Bonds8

About 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

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 (PubChem CID 89482692) has the molecular formula C25H32F3N3O6 and a molecular weight of 527.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID89482692
Molecular FormulaC25H32F3N3O6
Molecular Weight527.54 g/mol
Exact Mass527.22
IUPAC Name1-[(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
SMILESCC(C)CC(=O)N1C[C@@H]2CCN(C(=O)C[C@H](N)Cc3cc(F)c(F)cc3F)[C@@H]2C1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C21H28F3N3O2.C4H4O4/c1-12(2)5-20(28)26-10-13-3-4-27(19(13)11-26)21(29)8-15(25)6-14-7-17(23)18(24)9-16(14)22;5-3(6)1-2-4(7)8/h7,9,12-13,15,19H,3-6,8,10-11,25H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t13-,15+,19+;/m0./s1
InChIKeyLSIMFUMNIIWYNJ-NQJNKTFMSA-N
XLogP2.18
TPSA141.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.54
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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
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
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
(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]pyrrol-5-yl]-2,2-dimethylpropan-1-one
CID 54675002
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)-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
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)CC(=O)N1C[C@@H]2CCN(C(=O)C[C@H](N)Cc3cc(F)c(F)cc3F)[C@@H]2C1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of 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?
The InChIKey is LSIMFUMNIIWYNJ-NQJNKTFMSA-N. The full InChI is InChI=1S/C21H28F3N3O2.C4H4O4/c1-12(2)5-20(28)26-10-13-3-4-27(19(13)11-26)21(29)8-15(25)6-14-7-17(23)18(24)9-16(14)22;5-3(6)1-2-4(7)8/h7,9,12-13,15,19H,3-6,8,10-11,25H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t13-,15+,19+;/m0./s1.
What are the key properties of 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?
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 has a molecular weight of 527.54 g/mol, XLogP of 2.18, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 89482692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).