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]-ethylamino]-4,4-dimethyl-1-oxopentan-2-yl]-N-methylcarbamate

C29H44F3N3O5S — CID 66590424

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]-ethylamino]-4,4-dimethyl-1-oxopentan-2-yl]-N-methylcarbamate
SMILESCCN(C(=O)[C@H](CC(C)(C)C)N(C)C(=O)OC(C)(C)C)[C@H]1CC[C@@H]2CN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)C[C@@H]21
InChIInChI=1S/C29H44F3N3O5S/c1-9-35(25(36)24(16-27(2,3)4)33(8)26(37)40-28(5,6)7)23-15-10-19-17-34(18-22(19)23)41(38,39)21-13-11-20(12-14-21)29(30,31)32/h11-14,19,22-24H,9-10,15-18H2,1-8H3/t19-,22+,23+,24+/m1/s1
InChIKeyVEAQRBVLJNPHCN-DLTYFMDKSA-N
MW603.75 g/mol
LogP5.62
Rot. Bonds7

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]-ethylamino]-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]-ethylamino]-4,4-dimethyl-1-oxopentan-2-yl]-N-methylcarbamate (PubChem CID 66590424) has the molecular formula C29H44F3N3O5S and a molecular weight of 603.75 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]-ethylamino]-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]-ethylamino]-4,4-dimethyl-1-oxopentan-2-yl]-N-methylcarbamate
PubChem CID66590424
Molecular FormulaC29H44F3N3O5S
Molecular Weight603.75 g/mol
Exact Mass603.30
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]-ethylamino]-4,4-dimethyl-1-oxopentan-2-yl]-N-methylcarbamate
SMILESCCN(C(=O)[C@H](CC(C)(C)C)N(C)C(=O)OC(C)(C)C)[C@H]1CC[C@@H]2CN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)C[C@@H]21
InChIInChI=1S/C29H44F3N3O5S/c1-9-35(25(36)24(16-27(2,3)4)33(8)26(37)40-28(5,6)7)23-15-10-19-17-34(18-22(19)23)41(38,39)21-13-11-20(12-14-21)29(30,31)32/h11-14,19,22-24H,9-10,15-18H2,1-8H3/t19-,22+,23+,24+/m1/s1
InChIKeyVEAQRBVLJNPHCN-DLTYFMDKSA-N
XLogP5.62
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.75
LogP ≤ 55.62
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]-ethylamino]-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]-ethylamino]-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]-ethylamino]-4,4-dimethyl-1-oxopentan-2-yl]-N-methylcarbamate (CID 66590424) 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]-ethylamino]-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]-ethylamino]-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]-ethylamino]-4,4-dimethyl-1-oxopentan-2-yl]-N-methylcarbamate is CCN(C(=O)[C@H](CC(C)(C)C)N(C)C(=O)OC(C)(C)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]-ethylamino]-4,4-dimethyl-1-oxopentan-2-yl]-N-methylcarbamate?
The InChIKey is VEAQRBVLJNPHCN-DLTYFMDKSA-N. The full InChI is InChI=1S/C29H44F3N3O5S/c1-9-35(25(36)24(16-27(2,3)4)33(8)26(37)40-28(5,6)7)23-15-10-19-17-34(18-22(19)23)41(38,39)21-13-11-20(12-14-21)29(30,31)32/h11-14,19,22-24H,9-10,15-18H2,1-8H3/t19-,22+,23+,24+/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]-ethylamino]-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]-ethylamino]-4,4-dimethyl-1-oxopentan-2-yl]-N-methylcarbamate has a molecular weight of 603.75 g/mol, XLogP of 5.62, 7 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]-ethylamino]-4,4-dimethyl-1-oxopentan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 66590424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).