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

C21H30F3N3O3S — CID 66590739

IUPAC(2S)-N-[(3aS,4S,6aR)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-amino-N,4-dimethylpentanamide
SMILESCC(C)C[C@H](N)C(=O)N(C)[C@H]1CC[C@H]2CN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)C[C@H]21
InChIInChI=1S/C21H30F3N3O3S/c1-13(2)10-18(25)20(28)26(3)19-9-4-14-11-27(12-17(14)19)31(29,30)16-7-5-15(6-8-16)21(22,23)24/h5-8,13-14,17-19H,4,9-12,25H2,1-3H3/t14-,17+,18-,19-/m0/s1
InChIKeyCYUIXRQDDFKMOY-VLQPXKRTSA-N
MW461.55 g/mol
LogP2.94
Rot. Bonds6

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

(2S)-N-[(3aS,4S,6aR)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-amino-N,4-dimethylpentanamide (PubChem CID 66590739) has the molecular formula C21H30F3N3O3S and a molecular weight of 461.55 g/mol. Its IUPAC name is (2S)-N-[(3aS,4S,6aR)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-amino-N,4-dimethylpentanamide.

Molecular Properties

Compound Name(2S)-N-[(3aS,4S,6aR)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-amino-N,4-dimethylpentanamide
PubChem CID66590739
Molecular FormulaC21H30F3N3O3S
Molecular Weight461.55 g/mol
Exact Mass461.20
IUPAC Name(2S)-N-[(3aS,4S,6aR)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-amino-N,4-dimethylpentanamide
SMILESCC(C)C[C@H](N)C(=O)N(C)[C@H]1CC[C@H]2CN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)C[C@H]21
InChIInChI=1S/C21H30F3N3O3S/c1-13(2)10-18(25)20(28)26(3)19-9-4-14-11-27(12-17(14)19)31(29,30)16-7-5-15(6-8-16)21(22,23)24/h5-8,13-14,17-19H,4,9-12,25H2,1-3H3/t14-,17+,18-,19-/m0/s1
InChIKeyCYUIXRQDDFKMOY-VLQPXKRTSA-N
XLogP2.94
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.55
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3aS,4S,6aR)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-amino-N,4-dimethylpentanamide?
The IUPAC name of (2S)-N-[(3aS,4S,6aR)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-amino-N,4-dimethylpentanamide (CID 66590739) is (2S)-N-[(3aS,4S,6aR)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-amino-N,4-dimethylpentanamide.
What is the SMILES notation for (2S)-N-[(3aS,4S,6aR)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-amino-N,4-dimethylpentanamide?
The canonical SMILES for (2S)-N-[(3aS,4S,6aR)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-amino-N,4-dimethylpentanamide is CC(C)C[C@H](N)C(=O)N(C)[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-[(3aS,4S,6aR)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-amino-N,4-dimethylpentanamide?
The InChIKey is CYUIXRQDDFKMOY-VLQPXKRTSA-N. The full InChI is InChI=1S/C21H30F3N3O3S/c1-13(2)10-18(25)20(28)26(3)19-9-4-14-11-27(12-17(14)19)31(29,30)16-7-5-15(6-8-16)21(22,23)24/h5-8,13-14,17-19H,4,9-12,25H2,1-3H3/t14-,17+,18-,19-/m0/s1.
What are the key properties of (2S)-N-[(3aS,4S,6aR)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-amino-N,4-dimethylpentanamide?
(2S)-N-[(3aS,4S,6aR)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-amino-N,4-dimethylpentanamide has a molecular weight of 461.55 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 (2S)-N-[(3aS,4S,6aR)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-amino-N,4-dimethylpentanamide is sourced from PubChem (CID 66590739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).