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

C20H27BrF3N3O3S — CID 66590843

IUPAC(2S)-2-[[(3aR,4S,6aS)-2-[4-bromo-3-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-methylamino]pentanamide
SMILESCCC[C@@H](C(N)=O)N(C)[C@H]1CC[C@@H]2CN(S(=O)(=O)c3ccc(Br)c(C(F)(F)F)c3)C[C@@H]21
InChIInChI=1S/C20H27BrF3N3O3S/c1-3-4-18(19(25)28)26(2)17-8-5-12-10-27(11-14(12)17)31(29,30)13-6-7-16(21)15(9-13)20(22,23)24/h6-7,9,12,14,17-18H,3-5,8,10-11H2,1-2H3,(H2,25,28)/t12-,14+,17+,18+/m1/s1
InChIKeyUCVUNRKDHYJKLU-GLFJAGTFSA-N
MW526.42 g/mol
LogP3.45
Rot. Bonds7

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

(2S)-2-[[(3aR,4S,6aS)-2-[4-bromo-3-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-methylamino]pentanamide (PubChem CID 66590843) has the molecular formula C20H27BrF3N3O3S and a molecular weight of 526.42 g/mol. Its IUPAC name is (2S)-2-[[(3aR,4S,6aS)-2-[4-bromo-3-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-methylamino]pentanamide.

Molecular Properties

Compound Name(2S)-2-[[(3aR,4S,6aS)-2-[4-bromo-3-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-methylamino]pentanamide
PubChem CID66590843
Molecular FormulaC20H27BrF3N3O3S
Molecular Weight526.42 g/mol
Exact Mass525.09
IUPAC Name(2S)-2-[[(3aR,4S,6aS)-2-[4-bromo-3-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-methylamino]pentanamide
SMILESCCC[C@@H](C(N)=O)N(C)[C@H]1CC[C@@H]2CN(S(=O)(=O)c3ccc(Br)c(C(F)(F)F)c3)C[C@@H]21
InChIInChI=1S/C20H27BrF3N3O3S/c1-3-4-18(19(25)28)26(2)17-8-5-12-10-27(11-14(12)17)31(29,30)13-6-7-16(21)15(9-13)20(22,23)24/h6-7,9,12,14,17-18H,3-5,8,10-11H2,1-2H3,(H2,25,28)/t12-,14+,17+,18+/m1/s1
InChIKeyUCVUNRKDHYJKLU-GLFJAGTFSA-N
XLogP3.45
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.42
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3aR,4S,6aS)-2-[4-bromo-3-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-methylamino]pentanamide?
The IUPAC name of (2S)-2-[[(3aR,4S,6aS)-2-[4-bromo-3-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-methylamino]pentanamide (CID 66590843) is (2S)-2-[[(3aR,4S,6aS)-2-[4-bromo-3-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-methylamino]pentanamide.
What is the SMILES notation for (2S)-2-[[(3aR,4S,6aS)-2-[4-bromo-3-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-methylamino]pentanamide?
The canonical SMILES for (2S)-2-[[(3aR,4S,6aS)-2-[4-bromo-3-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-methylamino]pentanamide is CCC[C@@H](C(N)=O)N(C)[C@H]1CC[C@@H]2CN(S(=O)(=O)c3ccc(Br)c(C(F)(F)F)c3)C[C@@H]21.
What is the InChIKey of (2S)-2-[[(3aR,4S,6aS)-2-[4-bromo-3-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-methylamino]pentanamide?
The InChIKey is UCVUNRKDHYJKLU-GLFJAGTFSA-N. The full InChI is InChI=1S/C20H27BrF3N3O3S/c1-3-4-18(19(25)28)26(2)17-8-5-12-10-27(11-14(12)17)31(29,30)13-6-7-16(21)15(9-13)20(22,23)24/h6-7,9,12,14,17-18H,3-5,8,10-11H2,1-2H3,(H2,25,28)/t12-,14+,17+,18+/m1/s1.
What are the key properties of (2S)-2-[[(3aR,4S,6aS)-2-[4-bromo-3-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-methylamino]pentanamide?
(2S)-2-[[(3aR,4S,6aS)-2-[4-bromo-3-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-methylamino]pentanamide has a molecular weight of 526.42 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(3aR,4S,6aS)-2-[4-bromo-3-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-methylamino]pentanamide is sourced from PubChem (CID 66590843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).