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

C21H28F3N3O5S — CID 87399571

IUPAC[(2S)-5-[[(3aS,4S,6aR)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-1-oxopentan-2-yl]-methylcarbamic acid
SMILESCN(C(=O)O)[C@H](C=O)CCCN[C@H]1CC[C@H]2CN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)C[C@H]21
InChIInChI=1S/C21H28F3N3O5S/c1-26(20(29)30)16(13-28)3-2-10-25-19-9-4-14-11-27(12-18(14)19)33(31,32)17-7-5-15(6-8-17)21(22,23)24/h5-8,13-14,16,18-19,25H,2-4,9-12H2,1H3,(H,29,30)/t14-,16-,18+,19-/m0/s1
InChIKeyDOYXPKHQJMNRDM-WQCNXYOZSA-N
MW491.53 g/mol
LogP2.65
Rot. Bonds9

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

[(2S)-5-[[(3aS,4S,6aR)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-1-oxopentan-2-yl]-methylcarbamic acid (PubChem CID 87399571) has the molecular formula C21H28F3N3O5S and a molecular weight of 491.53 g/mol. Its IUPAC name is [(2S)-5-[[(3aS,4S,6aR)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-1-oxopentan-2-yl]-methylcarbamic acid.

Molecular Properties

Compound Name[(2S)-5-[[(3aS,4S,6aR)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-1-oxopentan-2-yl]-methylcarbamic acid
PubChem CID87399571
Molecular FormulaC21H28F3N3O5S
Molecular Weight491.53 g/mol
Exact Mass491.17
IUPAC Name[(2S)-5-[[(3aS,4S,6aR)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-1-oxopentan-2-yl]-methylcarbamic acid
SMILESCN(C(=O)O)[C@H](C=O)CCCN[C@H]1CC[C@H]2CN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)C[C@H]21
InChIInChI=1S/C21H28F3N3O5S/c1-26(20(29)30)16(13-28)3-2-10-25-19-9-4-14-11-27(12-18(14)19)33(31,32)17-7-5-15(6-8-17)21(22,23)24/h5-8,13-14,16,18-19,25H,2-4,9-12H2,1H3,(H,29,30)/t14-,16-,18+,19-/m0/s1
InChIKeyDOYXPKHQJMNRDM-WQCNXYOZSA-N
XLogP2.65
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.53
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-5-[[(3aS,4S,6aR)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-1-oxopentan-2-yl]-methylcarbamic acid?
The IUPAC name of [(2S)-5-[[(3aS,4S,6aR)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-1-oxopentan-2-yl]-methylcarbamic acid (CID 87399571) is [(2S)-5-[[(3aS,4S,6aR)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-1-oxopentan-2-yl]-methylcarbamic acid.
What is the SMILES notation for [(2S)-5-[[(3aS,4S,6aR)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-1-oxopentan-2-yl]-methylcarbamic acid?
The canonical SMILES for [(2S)-5-[[(3aS,4S,6aR)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-1-oxopentan-2-yl]-methylcarbamic acid is CN(C(=O)O)[C@H](C=O)CCCN[C@H]1CC[C@H]2CN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)C[C@H]21.
What is the InChIKey of [(2S)-5-[[(3aS,4S,6aR)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-1-oxopentan-2-yl]-methylcarbamic acid?
The InChIKey is DOYXPKHQJMNRDM-WQCNXYOZSA-N. The full InChI is InChI=1S/C21H28F3N3O5S/c1-26(20(29)30)16(13-28)3-2-10-25-19-9-4-14-11-27(12-18(14)19)33(31,32)17-7-5-15(6-8-17)21(22,23)24/h5-8,13-14,16,18-19,25H,2-4,9-12H2,1H3,(H,29,30)/t14-,16-,18+,19-/m0/s1.
What are the key properties of [(2S)-5-[[(3aS,4S,6aR)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-1-oxopentan-2-yl]-methylcarbamic acid?
[(2S)-5-[[(3aS,4S,6aR)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-1-oxopentan-2-yl]-methylcarbamic acid has a molecular weight of 491.53 g/mol, XLogP of 2.65, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-5-[[(3aS,4S,6aR)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-1-oxopentan-2-yl]-methylcarbamic acid is sourced from PubChem (CID 87399571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).