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

C19H28FN3O3S — CID 66590200

IUPAC(2S)-2-[[(3aS,4R,6aR)-2-(4-fluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-methylamino]pentanamide
SMILESCCC[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/C19H28FN3O3S/c1-3-4-18(19(21)24)22(2)17-10-5-13-11-23(12-16(13)17)27(25,26)15-8-6-14(20)7-9-15/h6-9,13,16-18H,3-5,10-12H2,1-2H3,(H2,21,24)/t13-,16+,17+,18-/m0/s1
InChIKeyXODSHDJJBXSIGU-LIRZEXBASA-N
MW397.52 g/mol
LogP1.81
Rot. Bonds7

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

(2S)-2-[[(3aS,4R,6aR)-2-(4-fluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-methylamino]pentanamide (PubChem CID 66590200) has the molecular formula C19H28FN3O3S and a molecular weight of 397.52 g/mol. Its IUPAC name is (2S)-2-[[(3aS,4R,6aR)-2-(4-fluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-methylamino]pentanamide.

Molecular Properties

Compound Name(2S)-2-[[(3aS,4R,6aR)-2-(4-fluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-methylamino]pentanamide
PubChem CID66590200
Molecular FormulaC19H28FN3O3S
Molecular Weight397.52 g/mol
Exact Mass397.18
IUPAC Name(2S)-2-[[(3aS,4R,6aR)-2-(4-fluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-methylamino]pentanamide
SMILESCCC[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/C19H28FN3O3S/c1-3-4-18(19(21)24)22(2)17-10-5-13-11-23(12-16(13)17)27(25,26)15-8-6-14(20)7-9-15/h6-9,13,16-18H,3-5,10-12H2,1-2H3,(H2,21,24)/t13-,16+,17+,18-/m0/s1
InChIKeyXODSHDJJBXSIGU-LIRZEXBASA-N
XLogP1.81
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3aS,4R,6aR)-2-(4-fluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-methylamino]pentanamide?
The IUPAC name of (2S)-2-[[(3aS,4R,6aR)-2-(4-fluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-methylamino]pentanamide (CID 66590200) is (2S)-2-[[(3aS,4R,6aR)-2-(4-fluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-methylamino]pentanamide.
What is the SMILES notation for (2S)-2-[[(3aS,4R,6aR)-2-(4-fluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-methylamino]pentanamide?
The canonical SMILES for (2S)-2-[[(3aS,4R,6aR)-2-(4-fluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-methylamino]pentanamide is CCC[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-[[(3aS,4R,6aR)-2-(4-fluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-methylamino]pentanamide?
The InChIKey is XODSHDJJBXSIGU-LIRZEXBASA-N. The full InChI is InChI=1S/C19H28FN3O3S/c1-3-4-18(19(21)24)22(2)17-10-5-13-11-23(12-16(13)17)27(25,26)15-8-6-14(20)7-9-15/h6-9,13,16-18H,3-5,10-12H2,1-2H3,(H2,21,24)/t13-,16+,17+,18-/m0/s1.
What are the key properties of (2S)-2-[[(3aS,4R,6aR)-2-(4-fluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-methylamino]pentanamide?
(2S)-2-[[(3aS,4R,6aR)-2-(4-fluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-methylamino]pentanamide has a molecular weight of 397.52 g/mol, XLogP of 1.81, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(3aS,4R,6aR)-2-(4-fluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-methylamino]pentanamide is sourced from PubChem (CID 66590200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).