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

C20H29F2N3O3S — CID 66590996

IUPAC(2S)-2-[[(3aS,4R,6aR)-2-(3,4-difluorophenyl)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)c(F)c3)C[C@H]21
InChIInChI=1S/C20H29F2N3O3S/c1-12(2)8-19(20(23)26)24(3)18-7-4-13-10-25(11-15(13)18)29(27,28)14-5-6-16(21)17(22)9-14/h5-6,9,12-13,15,18-19H,4,7-8,10-11H2,1-3H3,(H2,23,26)/t13-,15+,18+,19-/m0/s1
InChIKeyDEXKFGXAXMZNIK-LZBRWLDZSA-N
MW429.53 g/mol
LogP2.20
Rot. Bonds7

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

(2S)-2-[[(3aS,4R,6aR)-2-(3,4-difluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-methylamino]-4-methylpentanamide (PubChem CID 66590996) has the molecular formula C20H29F2N3O3S and a molecular weight of 429.53 g/mol. Its IUPAC name is (2S)-2-[[(3aS,4R,6aR)-2-(3,4-difluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-methylamino]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-[[(3aS,4R,6aR)-2-(3,4-difluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-methylamino]-4-methylpentanamide
PubChem CID66590996
Molecular FormulaC20H29F2N3O3S
Molecular Weight429.53 g/mol
Exact Mass429.19
IUPAC Name(2S)-2-[[(3aS,4R,6aR)-2-(3,4-difluorophenyl)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)c(F)c3)C[C@H]21
InChIInChI=1S/C20H29F2N3O3S/c1-12(2)8-19(20(23)26)24(3)18-7-4-13-10-25(11-15(13)18)29(27,28)14-5-6-16(21)17(22)9-14/h5-6,9,12-13,15,18-19H,4,7-8,10-11H2,1-3H3,(H2,23,26)/t13-,15+,18+,19-/m0/s1
InChIKeyDEXKFGXAXMZNIK-LZBRWLDZSA-N
XLogP2.20
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.53
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[(3aS,4R,6aR)-2-(3,4-difluorophenyl)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-[[(3aS,4R,6aR)-2-(3,4-difluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-methylamino]-4-methylpentanamide?
The IUPAC name of (2S)-2-[[(3aS,4R,6aR)-2-(3,4-difluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-methylamino]-4-methylpentanamide (CID 66590996) is (2S)-2-[[(3aS,4R,6aR)-2-(3,4-difluorophenyl)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-[[(3aS,4R,6aR)-2-(3,4-difluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-methylamino]-4-methylpentanamide?
The canonical SMILES for (2S)-2-[[(3aS,4R,6aR)-2-(3,4-difluorophenyl)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)c(F)c3)C[C@H]21.
What is the InChIKey of (2S)-2-[[(3aS,4R,6aR)-2-(3,4-difluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-methylamino]-4-methylpentanamide?
The InChIKey is DEXKFGXAXMZNIK-LZBRWLDZSA-N. The full InChI is InChI=1S/C20H29F2N3O3S/c1-12(2)8-19(20(23)26)24(3)18-7-4-13-10-25(11-15(13)18)29(27,28)14-5-6-16(21)17(22)9-14/h5-6,9,12-13,15,18-19H,4,7-8,10-11H2,1-3H3,(H2,23,26)/t13-,15+,18+,19-/m0/s1.
What are the key properties of (2S)-2-[[(3aS,4R,6aR)-2-(3,4-difluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-methylamino]-4-methylpentanamide?
(2S)-2-[[(3aS,4R,6aR)-2-(3,4-difluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-methylamino]-4-methylpentanamide has a molecular weight of 429.53 g/mol, XLogP of 2.20, 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-(3,4-difluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-methylamino]-4-methylpentanamide is sourced from PubChem (CID 66590996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).