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

C20H30FN3O3S — CID 66590327

IUPAC(2S)-2-[[(3aR,4S,6aS)-2-(4-fluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-methylamino]hexanamide
SMILESCCCC[C@@H](C(N)=O)N(C)[C@H]1CC[C@@H]2CN(S(=O)(=O)c3ccc(F)cc3)C[C@@H]21
InChIInChI=1S/C20H30FN3O3S/c1-3-4-5-19(20(22)25)23(2)18-11-6-14-12-24(13-17(14)18)28(26,27)16-9-7-15(21)8-10-16/h7-10,14,17-19H,3-6,11-13H2,1-2H3,(H2,22,25)/t14-,17+,18+,19+/m1/s1
InChIKeyHHTLKGCKIYVEFP-FCLVOEFKSA-N
MW411.54 g/mol
LogP2.20
Rot. Bonds8

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

(2S)-2-[[(3aR,4S,6aS)-2-(4-fluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-methylamino]hexanamide (PubChem CID 66590327) has the molecular formula C20H30FN3O3S and a molecular weight of 411.54 g/mol. Its IUPAC name is (2S)-2-[[(3aR,4S,6aS)-2-(4-fluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-methylamino]hexanamide.

Molecular Properties

Compound Name(2S)-2-[[(3aR,4S,6aS)-2-(4-fluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-methylamino]hexanamide
PubChem CID66590327
Molecular FormulaC20H30FN3O3S
Molecular Weight411.54 g/mol
Exact Mass411.20
IUPAC Name(2S)-2-[[(3aR,4S,6aS)-2-(4-fluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-methylamino]hexanamide
SMILESCCCC[C@@H](C(N)=O)N(C)[C@H]1CC[C@@H]2CN(S(=O)(=O)c3ccc(F)cc3)C[C@@H]21
InChIInChI=1S/C20H30FN3O3S/c1-3-4-5-19(20(22)25)23(2)18-11-6-14-12-24(13-17(14)18)28(26,27)16-9-7-15(21)8-10-16/h7-10,14,17-19H,3-6,11-13H2,1-2H3,(H2,22,25)/t14-,17+,18+,19+/m1/s1
InChIKeyHHTLKGCKIYVEFP-FCLVOEFKSA-N
XLogP2.20
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.54
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3aR,4S,6aS)-2-(4-fluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-methylamino]hexanamide?
The IUPAC name of (2S)-2-[[(3aR,4S,6aS)-2-(4-fluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-methylamino]hexanamide (CID 66590327) is (2S)-2-[[(3aR,4S,6aS)-2-(4-fluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-methylamino]hexanamide.
What is the SMILES notation for (2S)-2-[[(3aR,4S,6aS)-2-(4-fluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-methylamino]hexanamide?
The canonical SMILES for (2S)-2-[[(3aR,4S,6aS)-2-(4-fluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-methylamino]hexanamide is CCCC[C@@H](C(N)=O)N(C)[C@H]1CC[C@@H]2CN(S(=O)(=O)c3ccc(F)cc3)C[C@@H]21.
What is the InChIKey of (2S)-2-[[(3aR,4S,6aS)-2-(4-fluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-methylamino]hexanamide?
The InChIKey is HHTLKGCKIYVEFP-FCLVOEFKSA-N. The full InChI is InChI=1S/C20H30FN3O3S/c1-3-4-5-19(20(22)25)23(2)18-11-6-14-12-24(13-17(14)18)28(26,27)16-9-7-15(21)8-10-16/h7-10,14,17-19H,3-6,11-13H2,1-2H3,(H2,22,25)/t14-,17+,18+,19+/m1/s1.
What are the key properties of (2S)-2-[[(3aR,4S,6aS)-2-(4-fluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-methylamino]hexanamide?
(2S)-2-[[(3aR,4S,6aS)-2-(4-fluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-methylamino]hexanamide has a molecular weight of 411.54 g/mol, XLogP of 2.20, 8 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-fluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-methylamino]hexanamide is sourced from PubChem (CID 66590327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).