[(3S)-4-[[(3aS,4R,6aR)-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-3-methyl-4-oxobutan-2-yl]-methylcarbamic acid

C21H28F3N3O5S — CID 67401724

IUPAC[(3S)-4-[[(3aS,4R,6aR)-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-3-methyl-4-oxobutan-2-yl]-methylcarbamic acid
SMILESCC([C@H](C)C(=O)N[C@@H]1CC[C@H]2CN(S(=O)(=O)c3cccc(C(F)(F)F)c3)C[C@H]21)N(C)C(=O)O
InChIInChI=1S/C21H28F3N3O5S/c1-12(13(2)26(3)20(29)30)19(28)25-18-8-7-14-10-27(11-17(14)18)33(31,32)16-6-4-5-15(9-16)21(22,23)24/h4-6,9,12-14,17-18H,7-8,10-11H2,1-3H3,(H,25,28)(H,29,30)/t12-,13?,14-,17+,18+/m0/s1
InChIKeyZWACAZCVVMMRNO-FQVKBIIHSA-N
MW491.53 g/mol
LogP2.86
Rot. Bonds6

About [(3S)-4-[[(3aS,4R,6aR)-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-3-methyl-4-oxobutan-2-yl]-methylcarbamic acid

[(3S)-4-[[(3aS,4R,6aR)-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-3-methyl-4-oxobutan-2-yl]-methylcarbamic acid (PubChem CID 67401724) has the molecular formula C21H28F3N3O5S and a molecular weight of 491.53 g/mol. Its IUPAC name is [(3S)-4-[[(3aS,4R,6aR)-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-3-methyl-4-oxobutan-2-yl]-methylcarbamic acid.

Molecular Properties

Compound Name[(3S)-4-[[(3aS,4R,6aR)-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-3-methyl-4-oxobutan-2-yl]-methylcarbamic acid
PubChem CID67401724
Molecular FormulaC21H28F3N3O5S
Molecular Weight491.53 g/mol
Exact Mass491.17
IUPAC Name[(3S)-4-[[(3aS,4R,6aR)-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-3-methyl-4-oxobutan-2-yl]-methylcarbamic acid
SMILESCC([C@H](C)C(=O)N[C@@H]1CC[C@H]2CN(S(=O)(=O)c3cccc(C(F)(F)F)c3)C[C@H]21)N(C)C(=O)O
InChIInChI=1S/C21H28F3N3O5S/c1-12(13(2)26(3)20(29)30)19(28)25-18-8-7-14-10-27(11-17(14)18)33(31,32)16-6-4-5-15(9-16)21(22,23)24/h4-6,9,12-14,17-18H,7-8,10-11H2,1-3H3,(H,25,28)(H,29,30)/t12-,13?,14-,17+,18+/m0/s1
InChIKeyZWACAZCVVMMRNO-FQVKBIIHSA-N
XLogP2.86
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.53
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(3S)-4-[[(3aS,4R,6aR)-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-3-methyl-4-oxobutan-2-yl]-methylcarbamic acid with MolForge

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Related Compounds

tert-butyl N-[(2S)-1-[[(3aS,4R,6aR)-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
CID 66591172
tert-butyl N-[1-[[(3aR,4S,6aS)-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate
CID 66590970
(2S)-N-[(3aS,4R,6aR)-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4,4-dimethyl-2-(methylamino)pentanamide
CID 91557545
(2S)-N-[(3aS,4R,6aR)-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-methyl-2-morpholin-4-ylpentanamide
CID 54674156
(3aR,4S,6aS)-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine
CID 66590521
(6aS)-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine
CID 67414284
tert-butyl N-[(3R)-4-methyl-1-oxo-1-[[2-[3-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]pentan-3-yl]carbamate
CID 91135527
tert-butyl 2-[[(3aS,4R,6aR)-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 66590187
[(2S)-1-[[(3aS,4R,6aR)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-tert-butylcarbamic acid
CID 66590981
[(2S)-1-[[(3aR,4S,6aS)-2-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4,4,6,6-tetramethyl-1-oxoheptan-2-yl]-methylcarbamic acid
CID 66591015
[(4S)-5-[[(3aS,4R,6aR)-2-(4-fluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4-methyl-5-oxopentan-2-yl]-methylcarbamic acid
CID 68565513
[(2S)-1-[[(3aR,4S,6aS)-2-(4-fluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-3,5,5-trimethyl-1-oxohexan-2-yl]-methylcarbamic acid
CID 66591034

Frequently Asked Questions

What is the IUPAC name of [(3S)-4-[[(3aS,4R,6aR)-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-3-methyl-4-oxobutan-2-yl]-methylcarbamic acid?
The IUPAC name of [(3S)-4-[[(3aS,4R,6aR)-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-3-methyl-4-oxobutan-2-yl]-methylcarbamic acid (CID 67401724) is [(3S)-4-[[(3aS,4R,6aR)-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-3-methyl-4-oxobutan-2-yl]-methylcarbamic acid.
What is the SMILES notation for [(3S)-4-[[(3aS,4R,6aR)-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-3-methyl-4-oxobutan-2-yl]-methylcarbamic acid?
The canonical SMILES for [(3S)-4-[[(3aS,4R,6aR)-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-3-methyl-4-oxobutan-2-yl]-methylcarbamic acid is CC([C@H](C)C(=O)N[C@@H]1CC[C@H]2CN(S(=O)(=O)c3cccc(C(F)(F)F)c3)C[C@H]21)N(C)C(=O)O.
What is the InChIKey of [(3S)-4-[[(3aS,4R,6aR)-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-3-methyl-4-oxobutan-2-yl]-methylcarbamic acid?
The InChIKey is ZWACAZCVVMMRNO-FQVKBIIHSA-N. The full InChI is InChI=1S/C21H28F3N3O5S/c1-12(13(2)26(3)20(29)30)19(28)25-18-8-7-14-10-27(11-17(14)18)33(31,32)16-6-4-5-15(9-16)21(22,23)24/h4-6,9,12-14,17-18H,7-8,10-11H2,1-3H3,(H,25,28)(H,29,30)/t12-,13?,14-,17+,18+/m0/s1.
What are the key properties of [(3S)-4-[[(3aS,4R,6aR)-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-3-methyl-4-oxobutan-2-yl]-methylcarbamic acid?
[(3S)-4-[[(3aS,4R,6aR)-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-3-methyl-4-oxobutan-2-yl]-methylcarbamic acid has a molecular weight of 491.53 g/mol, XLogP of 2.86, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-4-[[(3aS,4R,6aR)-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-3-methyl-4-oxobutan-2-yl]-methylcarbamic acid is sourced from PubChem (CID 67401724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).