(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

C25H26F3N3O3 — CID 54672781

IUPAC(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
SMILESCC(=O)c1cccc(C(=O)N2C[C@@H]3CCN(C(=O)C[C@H](N)Cc4cc(F)c(F)cc4F)[C@@H]3C2)c1
InChIInChI=1S/C25H26F3N3O3/c1-14(32)15-3-2-4-16(7-15)25(34)30-12-17-5-6-31(23(17)13-30)24(33)10-19(29)8-18-9-21(27)22(28)11-20(18)26/h2-4,7,9,11,17,19,23H,5-6,8,10,12-13,29H2,1H3/t17-,19+,23+/m0/s1
InChIKeySULLKPPBVZVYJO-GEQKSPFYSA-N
MW473.50 g/mol
LogP2.94
Rot. Bonds6

About (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

(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 (PubChem CID 54672781) has the molecular formula C25H26F3N3O3 and a molecular weight of 473.50 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID54672781
Molecular FormulaC25H26F3N3O3
Molecular Weight473.50 g/mol
Exact Mass473.19
IUPAC Name(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
SMILESCC(=O)c1cccc(C(=O)N2C[C@@H]3CCN(C(=O)C[C@H](N)Cc4cc(F)c(F)cc4F)[C@@H]3C2)c1
InChIInChI=1S/C25H26F3N3O3/c1-14(32)15-3-2-4-16(7-15)25(34)30-12-17-5-6-31(23(17)13-30)24(33)10-19(29)8-18-9-21(27)22(28)11-20(18)26/h2-4,7,9,11,17,19,23H,5-6,8,10,12-13,29H2,1H3/t17-,19+,23+/m0/s1
InChIKeySULLKPPBVZVYJO-GEQKSPFYSA-N
XLogP2.94
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.50
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(=O)c1cccc(C(=O)N2C[C@@H]3CCN(C(=O)C[C@H](N)Cc4cc(F)c(F)cc4F)[C@@H]3C2)c1.
What is the InChIKey of (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?
The InChIKey is SULLKPPBVZVYJO-GEQKSPFYSA-N. The full InChI is InChI=1S/C25H26F3N3O3/c1-14(32)15-3-2-4-16(7-15)25(34)30-12-17-5-6-31(23(17)13-30)24(33)10-19(29)8-18-9-21(27)22(28)11-20(18)26/h2-4,7,9,11,17,19,23H,5-6,8,10,12-13,29H2,1H3/t17-,19+,23+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 473.50 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 54672781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).