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

C44H52F6N6O10 — CID 54674688

IUPACbis((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
SMILESN[C@@H](CC(=O)N1CC[C@H]2CN(C(=O)C3(O)CC3)C[C@H]21)Cc1cc(F)c(F)cc1F.N[C@@H](CC(=O)N1CC[C@H]2CN(C(=O)C3(O)CC3)C[C@H]21)Cc1cc(F)c(F)cc1F.O=C(O)/C=C/C(=O)O
InChIInChI=1S/2C20H24F3N3O3.C4H4O4/c2*21-14-8-16(23)15(22)6-12(14)5-13(24)7-18(27)26-4-1-11-9-25(10-17(11)26)19(28)20(29)2-3-20;5-3(6)1-2-4(7)8/h2*6,8,11,13,17,29H,1-5,7,9-10,24H2;1-2H,(H,5,6)(H,7,8)/b;;2-1+/t2*11-,13+,17+;/m00./s1
InChIKeyVWCVQUHRKUWGGH-ZEZJQMIRSA-N
MW938.92 g/mol
LogP1.61
Rot. Bonds12

About 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

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 (PubChem CID 54674688) has the molecular formula C44H52F6N6O10 and a molecular weight of 938.92 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebis((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
PubChem CID54674688
Molecular FormulaC44H52F6N6O10
Molecular Weight938.92 g/mol
Exact Mass938.36
IUPAC Namebis((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
SMILESN[C@@H](CC(=O)N1CC[C@H]2CN(C(=O)C3(O)CC3)C[C@H]21)Cc1cc(F)c(F)cc1F.N[C@@H](CC(=O)N1CC[C@H]2CN(C(=O)C3(O)CC3)C[C@H]21)Cc1cc(F)c(F)cc1F.O=C(O)/C=C/C(=O)O
InChIInChI=1S/2C20H24F3N3O3.C4H4O4/c2*21-14-8-16(23)15(22)6-12(14)5-13(24)7-18(27)26-4-1-11-9-25(10-17(11)26)19(28)20(29)2-3-20;5-3(6)1-2-4(7)8/h2*6,8,11,13,17,29H,1-5,7,9-10,24H2;1-2H,(H,5,6)(H,7,8)/b;;2-1+/t2*11-,13+,17+;/m00./s1
InChIKeyVWCVQUHRKUWGGH-ZEZJQMIRSA-N
XLogP1.61
TPSA248.34 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500938.92
LogP ≤ 51.61
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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-(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 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
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
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
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
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
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
(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
(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 140611534
CID 140611534

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N[C@@H](CC(=O)N1CC[C@H]2CN(C(=O)C3(O)CC3)C[C@H]21)Cc1cc(F)c(F)cc1F.N[C@@H](CC(=O)N1CC[C@H]2CN(C(=O)C3(O)CC3)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-(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?
The InChIKey is VWCVQUHRKUWGGH-ZEZJQMIRSA-N. The full InChI is InChI=1S/2C20H24F3N3O3.C4H4O4/c2*21-14-8-16(23)15(22)6-12(14)5-13(24)7-18(27)26-4-1-11-9-25(10-17(11)26)19(28)20(29)2-3-20;5-3(6)1-2-4(7)8/h2*6,8,11,13,17,29H,1-5,7,9-10,24H2;1-2H,(H,5,6)(H,7,8)/b;;2-1+/t2*11-,13+,17+;/m00./s1.
What are the key properties of 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?
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 has a molecular weight of 938.92 g/mol, XLogP of 1.61, 12 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 54674688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).