[(2S)-1-[[(3aS,4R,6aR)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-tert-butylcarbamic acid

C25H36F3N3O5S — CID 66590981

IUPAC[(2S)-1-[[(3aS,4R,6aR)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-tert-butylcarbamic acid
SMILESCC(C)(C)[C@@H](C(=O)N[C@@H]1CC[C@H]2CN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)C[C@H]21)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C25H36F3N3O5S/c1-23(2,3)20(31(22(33)34)24(4,5)6)21(32)29-19-12-7-15-13-30(14-18(15)19)37(35,36)17-10-8-16(9-11-17)25(26,27)28/h8-11,15,18-20H,7,12-14H2,1-6H3,(H,29,32)(H,33,34)/t15-,18+,19+,20+/m0/s1
InChIKeyXGJNYXDZAYRREJ-YGWPLHOASA-N
MW547.64 g/mol
LogP4.41
Rot. Bonds5

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

[(2S)-1-[[(3aS,4R,6aR)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-tert-butylcarbamic acid (PubChem CID 66590981) has the molecular formula C25H36F3N3O5S and a molecular weight of 547.64 g/mol. Its IUPAC name is [(2S)-1-[[(3aS,4R,6aR)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-tert-butylcarbamic acid.

Molecular Properties

Compound Name[(2S)-1-[[(3aS,4R,6aR)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-tert-butylcarbamic acid
PubChem CID66590981
Molecular FormulaC25H36F3N3O5S
Molecular Weight547.64 g/mol
Exact Mass547.23
IUPAC Name[(2S)-1-[[(3aS,4R,6aR)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-tert-butylcarbamic acid
SMILESCC(C)(C)[C@@H](C(=O)N[C@@H]1CC[C@H]2CN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)C[C@H]21)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C25H36F3N3O5S/c1-23(2,3)20(31(22(33)34)24(4,5)6)21(32)29-19-12-7-15-13-30(14-18(15)19)37(35,36)17-10-8-16(9-11-17)25(26,27)28/h8-11,15,18-20H,7,12-14H2,1-6H3,(H,29,32)(H,33,34)/t15-,18+,19+,20+/m0/s1
InChIKeyXGJNYXDZAYRREJ-YGWPLHOASA-N
XLogP4.41
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.64
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(3aS,4R,6aR)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-tert-butylcarbamic acid?
The IUPAC name of [(2S)-1-[[(3aS,4R,6aR)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-tert-butylcarbamic acid (CID 66590981) is [(2S)-1-[[(3aS,4R,6aR)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-tert-butylcarbamic acid.
What is the SMILES notation for [(2S)-1-[[(3aS,4R,6aR)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-tert-butylcarbamic acid?
The canonical SMILES for [(2S)-1-[[(3aS,4R,6aR)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-tert-butylcarbamic acid is CC(C)(C)[C@@H](C(=O)N[C@@H]1CC[C@H]2CN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)C[C@H]21)N(C(=O)O)C(C)(C)C.
What is the InChIKey of [(2S)-1-[[(3aS,4R,6aR)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-tert-butylcarbamic acid?
The InChIKey is XGJNYXDZAYRREJ-YGWPLHOASA-N. The full InChI is InChI=1S/C25H36F3N3O5S/c1-23(2,3)20(31(22(33)34)24(4,5)6)21(32)29-19-12-7-15-13-30(14-18(15)19)37(35,36)17-10-8-16(9-11-17)25(26,27)28/h8-11,15,18-20H,7,12-14H2,1-6H3,(H,29,32)(H,33,34)/t15-,18+,19+,20+/m0/s1.
What are the key properties of [(2S)-1-[[(3aS,4R,6aR)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-tert-butylcarbamic acid?
[(2S)-1-[[(3aS,4R,6aR)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-tert-butylcarbamic acid has a molecular weight of 547.64 g/mol, XLogP of 4.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(3aS,4R,6aR)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-tert-butylcarbamic acid is sourced from PubChem (CID 66590981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).