(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

C29H44FN3O3 — CID 158276528

IUPAC(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
SMILESCC[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@@H]2[C@H]1[C@@H](OCc1ccc(F)cc1)CN2C1CCCC1)C(C)(C)C
InChIInChI=1S/C29H44FN3O3/c1-6-19(2)27(34)31-26(29(3,4)5)28(35)32-16-15-23-25(32)24(17-33(23)22-9-7-8-10-22)36-18-20-11-13-21(30)14-12-20/h11-14,19,22-26H,6-10,15-18H2,1-5H3,(H,31,34)/t19-,23-,24+,25+,26-/m1/s1
InChIKeyGJRFADSUYWSXGS-ZIWXNVGTSA-N
MW501.69 g/mol
LogP4.52
Rot. Bonds8

About (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

(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 (PubChem CID 158276528) has the molecular formula C29H44FN3O3 and a molecular weight of 501.69 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID158276528
Molecular FormulaC29H44FN3O3
Molecular Weight501.69 g/mol
Exact Mass501.34
IUPAC Name(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
SMILESCC[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@@H]2[C@H]1[C@@H](OCc1ccc(F)cc1)CN2C1CCCC1)C(C)(C)C
InChIInChI=1S/C29H44FN3O3/c1-6-19(2)27(34)31-26(29(3,4)5)28(35)32-16-15-23-25(32)24(17-33(23)22-9-7-8-10-22)36-18-20-11-13-21(30)14-12-20/h11-14,19,22-26H,6-10,15-18H2,1-5H3,(H,31,34)/t19-,23-,24+,25+,26-/m1/s1
InChIKeyGJRFADSUYWSXGS-ZIWXNVGTSA-N
XLogP4.52
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.69
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

tert-butyl 1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-6-[(4-fluorophenyl)methoxy]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate
CID 67607014
(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
N-[2-[(3aR,6S,6aS)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]-6-[(4-fluorophenyl)methoxy]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-oxoethyl]-5-[(3aR,6S,6aS)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-6-[(4-fluorophenyl)methoxy]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2,5-dioxopentanamide;benzyl N-[(2S)-1-[[(2S)-1-[(3aR,6S,6aS)-4-[5-[[2-[(3aR,6S,6aS)-1-[(2S,5S)-2-tert-butyl-5-[methyl(phenylmethoxycarbonyl)amino]-4-oxohexanoyl]-6-[(4-fluorophenyl)methoxy]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-oxoethyl]amino]-4,5-dioxopentanoyl]-6-[(4-fluorophenyl)methoxy]-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;benzyl N-[(2S)-1-[[(2S)-1-[(3aR,6S,6aS)-4-(2-aminoacetyl)-6-[(4-fluorophenyl)methoxy]-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 160995072
N-[1-[4-cyclopentyl-6-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
CID 67409006
[(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 1-(2-amino-3,3-dimethylbutanoyl)-6-[(4-fluorophenyl)methoxy]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate
CID 67506208
(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-[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
(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
(2S)-1-[(3aR,6R,6aR)-4-cyclopentyl-6-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-2-amino-3,3-dimethylbutan-1-one;benzyl N-[(2S)-1-[[(2S)-1-[(3aR,6R,6aR)-4-cyclopentyl-6-(6-fluoro-1H-indol-3-yl)-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;benzyl N-methyl-N-[2-(methylamino)propanoyl]carbamate
CID 161382666
tert-butyl N-[2-[(3aR,6S,6aS)-1-[3,3-dimethyl-2-(phenylmethoxycarbonylamino)butanoyl]-6-(4-fluorophenoxy)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-oxoethyl]carbamate
CID 70822540
(2R)-N-[(2S)-1-[(3aR,6S,6aR)-4-methylsulfonyl-6-(2-naphthalen-2-ylacetyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-methylbutanamide
CID 158105129

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@@H]2[C@H]1[C@@H](OCc1ccc(F)cc1)CN2C1CCCC1)C(C)(C)C.
What is the InChIKey of (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?
The InChIKey is GJRFADSUYWSXGS-ZIWXNVGTSA-N. The full InChI is InChI=1S/C29H44FN3O3/c1-6-19(2)27(34)31-26(29(3,4)5)28(35)32-16-15-23-25(32)24(17-33(23)22-9-7-8-10-22)36-18-20-11-13-21(30)14-12-20/h11-14,19,22-26H,6-10,15-18H2,1-5H3,(H,31,34)/t19-,23-,24+,25+,26-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 501.69 g/mol, XLogP of 4.52, 8 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)-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 is sourced from PubChem (CID 158276528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).