(2R)-N-[(2S)-1-[(3aR,6S,6aS)-6-(3,4-difluorophenoxy)-4-ethyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-methylbutanamide

C25H37F2N3O3 — CID 157291769

IUPAC(2R)-N-[(2S)-1-[(3aR,6S,6aS)-6-(3,4-difluorophenoxy)-4-ethyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-methylbutanamide
SMILESCC[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@@H]2[C@H]1[C@@H](Oc1ccc(F)c(F)c1)CN2CC)C(C)(C)C
InChIInChI=1S/C25H37F2N3O3/c1-7-15(3)23(31)28-22(25(4,5)6)24(32)30-12-11-19-21(30)20(14-29(19)8-2)33-16-9-10-17(26)18(27)13-16/h9-10,13,15,19-22H,7-8,11-12,14H2,1-6H3,(H,28,31)/t15-,19-,20+,21+,22-/m1/s1
InChIKeyBAWUOUBUOSDRRL-ZPCZRFHTSA-N
MW465.59 g/mol
LogP3.59
Rot. Bonds7

About (2R)-N-[(2S)-1-[(3aR,6S,6aS)-6-(3,4-difluorophenoxy)-4-ethyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-methylbutanamide

(2R)-N-[(2S)-1-[(3aR,6S,6aS)-6-(3,4-difluorophenoxy)-4-ethyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-methylbutanamide (PubChem CID 157291769) has the molecular formula C25H37F2N3O3 and a molecular weight of 465.59 g/mol. Its IUPAC name is (2R)-N-[(2S)-1-[(3aR,6S,6aS)-6-(3,4-difluorophenoxy)-4-ethyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-methylbutanamide.

Molecular Properties

Compound Name(2R)-N-[(2S)-1-[(3aR,6S,6aS)-6-(3,4-difluorophenoxy)-4-ethyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-methylbutanamide
PubChem CID157291769
Molecular FormulaC25H37F2N3O3
Molecular Weight465.59 g/mol
Exact Mass465.28
IUPAC Name(2R)-N-[(2S)-1-[(3aR,6S,6aS)-6-(3,4-difluorophenoxy)-4-ethyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-methylbutanamide
SMILESCC[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@@H]2[C@H]1[C@@H](Oc1ccc(F)c(F)c1)CN2CC)C(C)(C)C
InChIInChI=1S/C25H37F2N3O3/c1-7-15(3)23(31)28-22(25(4,5)6)24(32)30-12-11-19-21(30)20(14-29(19)8-2)33-16-9-10-17(26)18(27)13-16/h9-10,13,15,19-22H,7-8,11-12,14H2,1-6H3,(H,28,31)/t15-,19-,20+,21+,22-/m1/s1
InChIKeyBAWUOUBUOSDRRL-ZPCZRFHTSA-N
XLogP3.59
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.59
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R)-N-[(2S)-1-[(3aR,6S,6aS)-6-(3,4-difluorophenoxy)-4-ethyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-methylbutanamide with MolForge

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Related Compounds

(2R)-N-[(2S)-1-[(3aR,6S,6aS)-6-(3,4-difluorophenoxy)-4-(2-methylpropylsulfonyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-methylbutanamide
CID 161097452
benzyl N-[(2S)-1-[[(2S)-1-[(3aR,6S,6aS)-4-acetyl-6-(3,4-difluorophenoxy)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 67891455
benzyl N-[1-[[1-[4-acetyl-6-(3,4-difluorophenoxy)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 67608810
(2R)-N-[(2S)-1-[(3aR,6S,6aS)-4-cyclopentyl-6-(3-fluoro-4-methylphenoxy)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-methylbutanamide;(2R)-N-[(2S)-1-[(3aR,6S,6aS)-4-ethyl-6-(3-fluoro-4-methylphenoxy)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-methylbutanamide;(2R)-N-[(1S)-2-[(3aR,6S,6aS)-6-(3-fluoro-4-methylphenoxy)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-methylbutanamide;(2R)-N-[(2S,3R)-1-[(3aR,6S,6aS)-6-(3-fluoro-4-methylphenoxy)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3-methoxy-1-oxobutan-2-yl]-2-methylbutanamide;(2R)-N-[(2S)-1-[(3aR,6S,6aS)-6-(3-fluoro-4-methylphenoxy)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbutanamide;(2R)-N-[(2S)-1-[(3aR,6S,6aS)-6-(3-fluoro-4-methylphenoxy)-4-(oxan-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-methylbutanamide
CID 160692861
(2R)-N-[(2S)-1-[(3aR,6S,6aS)-4-cyclopentyl-6-[(4-fluorophenyl)methoxy]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-methylbutanamide
CID 158276528
benzyl N-[1-[6-(3,4-difluorophenoxy)-4-(oxan-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 67607614
[(3aR,6S,6aS)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-(propan-2-ylcarbamoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-6-yl] N-propan-2-ylcarbamate
CID 158787490
tert-butyl N-[(2S)-1-[[(2S)-1-[(3aR,6S,6aR)-4-(2-aminoacetyl)-6-[(3,4-difluorophenoxy)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 67891495
benzyl N-[(2S)-1-[[(2S)-1-[(3aR,6S,6aS)-6-(3,4-difluorophenoxy)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 67892116
benzyl N-[(2S)-1-[(3aR,6S,6aS)-6-(3,4-difluorophenoxy)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 67892108
benzyl 6-[(3,4-difluorophenoxy)methyl]-1-[3,3-dimethyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butanoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate
CID 67606716
tert-butyl N-[1-[[1-[6-[(3,4-difluorophenoxy)methyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 67606764

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-1-[(3aR,6S,6aS)-6-(3,4-difluorophenoxy)-4-ethyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-methylbutanamide?
The IUPAC name of (2R)-N-[(2S)-1-[(3aR,6S,6aS)-6-(3,4-difluorophenoxy)-4-ethyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-methylbutanamide (CID 157291769) is (2R)-N-[(2S)-1-[(3aR,6S,6aS)-6-(3,4-difluorophenoxy)-4-ethyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-methylbutanamide.
What is the SMILES notation for (2R)-N-[(2S)-1-[(3aR,6S,6aS)-6-(3,4-difluorophenoxy)-4-ethyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-methylbutanamide?
The canonical SMILES for (2R)-N-[(2S)-1-[(3aR,6S,6aS)-6-(3,4-difluorophenoxy)-4-ethyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-methylbutanamide is CC[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@@H]2[C@H]1[C@@H](Oc1ccc(F)c(F)c1)CN2CC)C(C)(C)C.
What is the InChIKey of (2R)-N-[(2S)-1-[(3aR,6S,6aS)-6-(3,4-difluorophenoxy)-4-ethyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-methylbutanamide?
The InChIKey is BAWUOUBUOSDRRL-ZPCZRFHTSA-N. The full InChI is InChI=1S/C25H37F2N3O3/c1-7-15(3)23(31)28-22(25(4,5)6)24(32)30-12-11-19-21(30)20(14-29(19)8-2)33-16-9-10-17(26)18(27)13-16/h9-10,13,15,19-22H,7-8,11-12,14H2,1-6H3,(H,28,31)/t15-,19-,20+,21+,22-/m1/s1.
What are the key properties of (2R)-N-[(2S)-1-[(3aR,6S,6aS)-6-(3,4-difluorophenoxy)-4-ethyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-methylbutanamide?
(2R)-N-[(2S)-1-[(3aR,6S,6aS)-6-(3,4-difluorophenoxy)-4-ethyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-methylbutanamide has a molecular weight of 465.59 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2S)-1-[(3aR,6S,6aS)-6-(3,4-difluorophenoxy)-4-ethyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-methylbutanamide is sourced from PubChem (CID 157291769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).