(2S)-N-[(3aR,4S,6aS)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-amino-4,4-dimethylpentanamide

C21H30F3N3O3S — CID 66590494

IUPAC(2S)-N-[(3aR,4S,6aS)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-amino-4,4-dimethylpentanamide
SMILESCC(C)(C)C[C@H](N)C(=O)N[C@H]1CC[C@@H]2CN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)C[C@@H]21
InChIInChI=1S/C21H30F3N3O3S/c1-20(2,3)10-17(25)19(28)26-18-9-4-13-11-27(12-16(13)18)31(29,30)15-7-5-14(6-8-15)21(22,23)24/h5-8,13,16-18H,4,9-12,25H2,1-3H3,(H,26,28)/t13-,16+,17+,18+/m1/s1
InChIKeyVACJIGVPQNOKFI-QCSYZSNVSA-N
MW461.55 g/mol
LogP2.98
Rot. Bonds5

About (2S)-N-[(3aR,4S,6aS)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-amino-4,4-dimethylpentanamide

(2S)-N-[(3aR,4S,6aS)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-amino-4,4-dimethylpentanamide (PubChem CID 66590494) has the molecular formula C21H30F3N3O3S and a molecular weight of 461.55 g/mol. Its IUPAC name is (2S)-N-[(3aR,4S,6aS)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-amino-4,4-dimethylpentanamide.

Molecular Properties

Compound Name(2S)-N-[(3aR,4S,6aS)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-amino-4,4-dimethylpentanamide
PubChem CID66590494
Molecular FormulaC21H30F3N3O3S
Molecular Weight461.55 g/mol
Exact Mass461.20
IUPAC Name(2S)-N-[(3aR,4S,6aS)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-amino-4,4-dimethylpentanamide
SMILESCC(C)(C)C[C@H](N)C(=O)N[C@H]1CC[C@@H]2CN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)C[C@@H]21
InChIInChI=1S/C21H30F3N3O3S/c1-20(2,3)10-17(25)19(28)26-18-9-4-13-11-27(12-16(13)18)31(29,30)15-7-5-14(6-8-15)21(22,23)24/h5-8,13,16-18H,4,9-12,25H2,1-3H3,(H,26,28)/t13-,16+,17+,18+/m1/s1
InChIKeyVACJIGVPQNOKFI-QCSYZSNVSA-N
XLogP2.98
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.55
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3aR,4S,6aS)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-amino-4,4-dimethylpentanamide?
The IUPAC name of (2S)-N-[(3aR,4S,6aS)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-amino-4,4-dimethylpentanamide (CID 66590494) is (2S)-N-[(3aR,4S,6aS)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-amino-4,4-dimethylpentanamide.
What is the SMILES notation for (2S)-N-[(3aR,4S,6aS)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-amino-4,4-dimethylpentanamide?
The canonical SMILES for (2S)-N-[(3aR,4S,6aS)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-amino-4,4-dimethylpentanamide is CC(C)(C)C[C@H](N)C(=O)N[C@H]1CC[C@@H]2CN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)C[C@@H]21.
What is the InChIKey of (2S)-N-[(3aR,4S,6aS)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-amino-4,4-dimethylpentanamide?
The InChIKey is VACJIGVPQNOKFI-QCSYZSNVSA-N. The full InChI is InChI=1S/C21H30F3N3O3S/c1-20(2,3)10-17(25)19(28)26-18-9-4-13-11-27(12-16(13)18)31(29,30)15-7-5-14(6-8-15)21(22,23)24/h5-8,13,16-18H,4,9-12,25H2,1-3H3,(H,26,28)/t13-,16+,17+,18+/m1/s1.
What are the key properties of (2S)-N-[(3aR,4S,6aS)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-amino-4,4-dimethylpentanamide?
(2S)-N-[(3aR,4S,6aS)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-amino-4,4-dimethylpentanamide has a molecular weight of 461.55 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3aR,4S,6aS)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-amino-4,4-dimethylpentanamide is sourced from PubChem (CID 66590494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).