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

C20H28F3N3O3S — CID 66590943

IUPAC(2S)-N-[(3aS,4R,6aR)-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-amino-4-methylpentanamide
SMILESCC(C)C[C@H](N)C(=O)N[C@@H]1CC[C@H]2CN(S(=O)(=O)c3cccc(C(F)(F)F)c3)C[C@H]21
InChIInChI=1S/C20H28F3N3O3S/c1-12(2)8-17(24)19(27)25-18-7-6-13-10-26(11-16(13)18)30(28,29)15-5-3-4-14(9-15)20(21,22)23/h3-5,9,12-13,16-18H,6-8,10-11,24H2,1-2H3,(H,25,27)/t13-,16+,17-,18+/m0/s1
InChIKeyOAYFBRJWQSKSQE-HNONPPJISA-N
MW447.52 g/mol
LogP2.59
Rot. Bonds6

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

(2S)-N-[(3aS,4R,6aR)-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-amino-4-methylpentanamide (PubChem CID 66590943) has the molecular formula C20H28F3N3O3S and a molecular weight of 447.52 g/mol. Its IUPAC name is (2S)-N-[(3aS,4R,6aR)-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-amino-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-N-[(3aS,4R,6aR)-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-amino-4-methylpentanamide
PubChem CID66590943
Molecular FormulaC20H28F3N3O3S
Molecular Weight447.52 g/mol
Exact Mass447.18
IUPAC Name(2S)-N-[(3aS,4R,6aR)-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-amino-4-methylpentanamide
SMILESCC(C)C[C@H](N)C(=O)N[C@@H]1CC[C@H]2CN(S(=O)(=O)c3cccc(C(F)(F)F)c3)C[C@H]21
InChIInChI=1S/C20H28F3N3O3S/c1-12(2)8-17(24)19(27)25-18-7-6-13-10-26(11-16(13)18)30(28,29)15-5-3-4-14(9-15)20(21,22)23/h3-5,9,12-13,16-18H,6-8,10-11,24H2,1-2H3,(H,25,27)/t13-,16+,17-,18+/m0/s1
InChIKeyOAYFBRJWQSKSQE-HNONPPJISA-N
XLogP2.59
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.52
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3aS,4R,6aR)-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-amino-4-methylpentanamide?
The IUPAC name of (2S)-N-[(3aS,4R,6aR)-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-amino-4-methylpentanamide (CID 66590943) is (2S)-N-[(3aS,4R,6aR)-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-amino-4-methylpentanamide.
What is the SMILES notation for (2S)-N-[(3aS,4R,6aR)-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-amino-4-methylpentanamide?
The canonical SMILES for (2S)-N-[(3aS,4R,6aR)-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-amino-4-methylpentanamide is CC(C)C[C@H](N)C(=O)N[C@@H]1CC[C@H]2CN(S(=O)(=O)c3cccc(C(F)(F)F)c3)C[C@H]21.
What is the InChIKey of (2S)-N-[(3aS,4R,6aR)-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-amino-4-methylpentanamide?
The InChIKey is OAYFBRJWQSKSQE-HNONPPJISA-N. The full InChI is InChI=1S/C20H28F3N3O3S/c1-12(2)8-17(24)19(27)25-18-7-6-13-10-26(11-16(13)18)30(28,29)15-5-3-4-14(9-15)20(21,22)23/h3-5,9,12-13,16-18H,6-8,10-11,24H2,1-2H3,(H,25,27)/t13-,16+,17-,18+/m0/s1.
What are the key properties of (2S)-N-[(3aS,4R,6aR)-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-amino-4-methylpentanamide?
(2S)-N-[(3aS,4R,6aR)-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-amino-4-methylpentanamide has a molecular weight of 447.52 g/mol, XLogP of 2.59, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3aS,4R,6aR)-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-amino-4-methylpentanamide is sourced from PubChem (CID 66590943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).