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

C20H30FN3O3S — CID 66590832

IUPAC(2S)-2-[[(3aR,4S,6aS)-2-(4-fluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-methylamino]-4-methylpentanamide
SMILESCC(C)C[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/c1-13(2)10-19(20(22)25)23(3)18-9-4-14-11-24(12-17(14)18)28(26,27)16-7-5-15(21)6-8-16/h5-8,13-14,17-19H,4,9-12H2,1-3H3,(H2,22,25)/t14-,17+,18+,19+/m1/s1
InChIKeySOEPCZRWSBFFII-FCLVOEFKSA-N
MW411.54 g/mol
LogP2.06
Rot. Bonds7

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

(2S)-2-[[(3aR,4S,6aS)-2-(4-fluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-methylamino]-4-methylpentanamide (PubChem CID 66590832) 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]-4-methylpentanamide.

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]-4-methylpentanamide
PubChem CID66590832
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]-4-methylpentanamide
SMILESCC(C)C[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/c1-13(2)10-19(20(22)25)23(3)18-9-4-14-11-24(12-17(14)18)28(26,27)16-7-5-15(21)6-8-16/h5-8,13-14,17-19H,4,9-12H2,1-3H3,(H2,22,25)/t14-,17+,18+,19+/m1/s1
InChIKeySOEPCZRWSBFFII-FCLVOEFKSA-N
XLogP2.06
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.54
LogP ≤ 52.06
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]-4-methylpentanamide with MolForge

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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]-4-methylpentanamide?
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]-4-methylpentanamide (CID 66590832) is (2S)-2-[[(3aR,4S,6aS)-2-(4-fluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-methylamino]-4-methylpentanamide.
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]-4-methylpentanamide?
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]-4-methylpentanamide is CC(C)C[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]-4-methylpentanamide?
The InChIKey is SOEPCZRWSBFFII-FCLVOEFKSA-N. The full InChI is InChI=1S/C20H30FN3O3S/c1-13(2)10-19(20(22)25)23(3)18-9-4-14-11-24(12-17(14)18)28(26,27)16-7-5-15(21)6-8-16/h5-8,13-14,17-19H,4,9-12H2,1-3H3,(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]-4-methylpentanamide?
(2S)-2-[[(3aR,4S,6aS)-2-(4-fluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-methylamino]-4-methylpentanamide has a molecular weight of 411.54 g/mol, XLogP of 2.06, 7 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]-4-methylpentanamide is sourced from PubChem (CID 66590832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).