tert-butyl N-[(2S)-1-[[(3aR,4S,6aS)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-methylamino]-4,4-dimethyl-1-oxopentan-2-yl]-N-methylcarbamate

C28H42F3N3O5S — CID 66590572

IUPACtert-butyl N-[(2S)-1-[[(3aR,4S,6aS)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-methylamino]-4,4-dimethyl-1-oxopentan-2-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)[C@@H](CC(C)(C)C)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/C28H42F3N3O5S/c1-26(2,3)15-23(33(8)25(36)39-27(4,5)6)24(35)32(7)22-14-9-18-16-34(17-21(18)22)40(37,38)20-12-10-19(11-13-20)28(29,30)31/h10-13,18,21-23H,9,14-17H2,1-8H3/t18-,21+,22+,23+/m1/s1
InChIKeyRCNFRYNZLRJUEC-PVSGBFIBSA-N
MW589.72 g/mol
LogP5.23
Rot. Bonds6

About tert-butyl N-[(2S)-1-[[(3aR,4S,6aS)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-methylamino]-4,4-dimethyl-1-oxopentan-2-yl]-N-methylcarbamate

tert-butyl N-[(2S)-1-[[(3aR,4S,6aS)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-methylamino]-4,4-dimethyl-1-oxopentan-2-yl]-N-methylcarbamate (PubChem CID 66590572) has the molecular formula C28H42F3N3O5S and a molecular weight of 589.72 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(3aR,4S,6aS)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-methylamino]-4,4-dimethyl-1-oxopentan-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[(3aR,4S,6aS)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-methylamino]-4,4-dimethyl-1-oxopentan-2-yl]-N-methylcarbamate
PubChem CID66590572
Molecular FormulaC28H42F3N3O5S
Molecular Weight589.72 g/mol
Exact Mass589.28
IUPAC Nametert-butyl N-[(2S)-1-[[(3aR,4S,6aS)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-methylamino]-4,4-dimethyl-1-oxopentan-2-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)[C@@H](CC(C)(C)C)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/C28H42F3N3O5S/c1-26(2,3)15-23(33(8)25(36)39-27(4,5)6)24(35)32(7)22-14-9-18-16-34(17-21(18)22)40(37,38)20-12-10-19(11-13-20)28(29,30)31/h10-13,18,21-23H,9,14-17H2,1-8H3/t18-,21+,22+,23+/m1/s1
InChIKeyRCNFRYNZLRJUEC-PVSGBFIBSA-N
XLogP5.23
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.72
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(2S)-1-[[(3aR,4S,6aS)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-methylamino]-4,4-dimethyl-1-oxopentan-2-yl]-N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(3aR,4S,6aS)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-methylamino]-4,4-dimethyl-1-oxopentan-2-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[(3aR,4S,6aS)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-methylamino]-4,4-dimethyl-1-oxopentan-2-yl]-N-methylcarbamate (CID 66590572) is tert-butyl N-[(2S)-1-[[(3aR,4S,6aS)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-methylamino]-4,4-dimethyl-1-oxopentan-2-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[(3aR,4S,6aS)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-methylamino]-4,4-dimethyl-1-oxopentan-2-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[(3aR,4S,6aS)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-methylamino]-4,4-dimethyl-1-oxopentan-2-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)[C@@H](CC(C)(C)C)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 tert-butyl N-[(2S)-1-[[(3aR,4S,6aS)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-methylamino]-4,4-dimethyl-1-oxopentan-2-yl]-N-methylcarbamate?
The InChIKey is RCNFRYNZLRJUEC-PVSGBFIBSA-N. The full InChI is InChI=1S/C28H42F3N3O5S/c1-26(2,3)15-23(33(8)25(36)39-27(4,5)6)24(35)32(7)22-14-9-18-16-34(17-21(18)22)40(37,38)20-12-10-19(11-13-20)28(29,30)31/h10-13,18,21-23H,9,14-17H2,1-8H3/t18-,21+,22+,23+/m1/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[(3aR,4S,6aS)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-methylamino]-4,4-dimethyl-1-oxopentan-2-yl]-N-methylcarbamate?
tert-butyl N-[(2S)-1-[[(3aR,4S,6aS)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-methylamino]-4,4-dimethyl-1-oxopentan-2-yl]-N-methylcarbamate has a molecular weight of 589.72 g/mol, XLogP of 5.23, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[(3aR,4S,6aS)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-methylamino]-4,4-dimethyl-1-oxopentan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 66590572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).