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

C24H36FN3O5S — CID 66591034

IUPAC[(2S)-1-[[(3aR,4S,6aS)-2-(4-fluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-3,5,5-trimethyl-1-oxohexan-2-yl]-methylcarbamic acid
SMILESCC(CC(C)(C)C)[C@@H](C(=O)N[C@H]1CC[C@@H]2CN(S(=O)(=O)c3ccc(F)cc3)C[C@@H]21)N(C)C(=O)O
InChIInChI=1S/C24H36FN3O5S/c1-15(12-24(2,3)4)21(27(5)23(30)31)22(29)26-20-11-6-16-13-28(14-19(16)20)34(32,33)18-9-7-17(25)8-10-18/h7-10,15-16,19-21H,6,11-14H2,1-5H3,(H,26,29)(H,30,31)/t15?,16-,19+,20+,21+/m1/s1
InChIKeyCSCGTJUKSLOASH-SOSHZCIPSA-N
MW497.63 g/mol
LogP3.39
Rot. Bonds7

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

[(2S)-1-[[(3aR,4S,6aS)-2-(4-fluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-3,5,5-trimethyl-1-oxohexan-2-yl]-methylcarbamic acid (PubChem CID 66591034) has the molecular formula C24H36FN3O5S and a molecular weight of 497.63 g/mol. Its IUPAC name is [(2S)-1-[[(3aR,4S,6aS)-2-(4-fluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-3,5,5-trimethyl-1-oxohexan-2-yl]-methylcarbamic acid.

Molecular Properties

Compound Name[(2S)-1-[[(3aR,4S,6aS)-2-(4-fluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-3,5,5-trimethyl-1-oxohexan-2-yl]-methylcarbamic acid
PubChem CID66591034
Molecular FormulaC24H36FN3O5S
Molecular Weight497.63 g/mol
Exact Mass497.24
IUPAC Name[(2S)-1-[[(3aR,4S,6aS)-2-(4-fluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-3,5,5-trimethyl-1-oxohexan-2-yl]-methylcarbamic acid
SMILESCC(CC(C)(C)C)[C@@H](C(=O)N[C@H]1CC[C@@H]2CN(S(=O)(=O)c3ccc(F)cc3)C[C@@H]21)N(C)C(=O)O
InChIInChI=1S/C24H36FN3O5S/c1-15(12-24(2,3)4)21(27(5)23(30)31)22(29)26-20-11-6-16-13-28(14-19(16)20)34(32,33)18-9-7-17(25)8-10-18/h7-10,15-16,19-21H,6,11-14H2,1-5H3,(H,26,29)(H,30,31)/t15?,16-,19+,20+,21+/m1/s1
InChIKeyCSCGTJUKSLOASH-SOSHZCIPSA-N
XLogP3.39
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.63
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(2S)-1-[[(3aR,4S,6aS)-2-(4-fluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-3,5,5-trimethyl-1-oxohexan-2-yl]-methylcarbamic acid with MolForge

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Related Compounds

[(2S)-1-[[(3aS,4R,6aR)-2-(4-fluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-6,6-dimethyl-1-oxoheptan-2-yl]-methylcarbamic acid
CID 66590673
[(4S)-5-[[(3aS,4R,6aR)-2-(4-fluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4-methyl-5-oxopentan-2-yl]-methylcarbamic acid
CID 68565513
(2S)-N-[(3aR,4S,6aS)-2-(4-fluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-(methylamino)hexanamide
CID 66590328
(2S)-N-[(3aR,4S,6aS)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-(cyclobutylamino)-4,4-dimethylpentanamide
CID 91061703
[(1S)-1-[[(3aS,4R,6aR)-2-(4-fluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-2-formyl-4-methylpentyl]-tert-butylcarbamic acid
CID 87230847
tert-butyl N-[(2S)-1-[[(3aS,4R,6aR)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate
CID 66590455
tert-butyl N-[(2S)-1-[[(3aR,4S,6aS)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate
CID 66590885
[(2S)-1-[[(3aS,4R,6aR)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-tert-butylcarbamic acid
CID 66590981
[(3S)-4-[[(3aS,4R,6aR)-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-3-methyl-4-oxobutan-2-yl]-methylcarbamic acid
CID 67401724
tert-butyl N-[1-[[(3aR,4R,6aS)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-1-oxopentan-2-yl]-N-methylcarbamate
CID 66590238
tert-butyl N-[(2S)-1-[[(3aR,4S,6aS)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-N-methylcarbamate
CID 66591209
(2S,3S)-N-[(3aS,4R,6aR)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-3-methyl-2-(methylamino)pentanamide
CID 91073995

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(3aR,4S,6aS)-2-(4-fluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-3,5,5-trimethyl-1-oxohexan-2-yl]-methylcarbamic acid?
The IUPAC name of [(2S)-1-[[(3aR,4S,6aS)-2-(4-fluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-3,5,5-trimethyl-1-oxohexan-2-yl]-methylcarbamic acid (CID 66591034) is [(2S)-1-[[(3aR,4S,6aS)-2-(4-fluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-3,5,5-trimethyl-1-oxohexan-2-yl]-methylcarbamic acid.
What is the SMILES notation for [(2S)-1-[[(3aR,4S,6aS)-2-(4-fluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-3,5,5-trimethyl-1-oxohexan-2-yl]-methylcarbamic acid?
The canonical SMILES for [(2S)-1-[[(3aR,4S,6aS)-2-(4-fluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-3,5,5-trimethyl-1-oxohexan-2-yl]-methylcarbamic acid is CC(CC(C)(C)C)[C@@H](C(=O)N[C@H]1CC[C@@H]2CN(S(=O)(=O)c3ccc(F)cc3)C[C@@H]21)N(C)C(=O)O.
What is the InChIKey of [(2S)-1-[[(3aR,4S,6aS)-2-(4-fluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-3,5,5-trimethyl-1-oxohexan-2-yl]-methylcarbamic acid?
The InChIKey is CSCGTJUKSLOASH-SOSHZCIPSA-N. The full InChI is InChI=1S/C24H36FN3O5S/c1-15(12-24(2,3)4)21(27(5)23(30)31)22(29)26-20-11-6-16-13-28(14-19(16)20)34(32,33)18-9-7-17(25)8-10-18/h7-10,15-16,19-21H,6,11-14H2,1-5H3,(H,26,29)(H,30,31)/t15?,16-,19+,20+,21+/m1/s1.
What are the key properties of [(2S)-1-[[(3aR,4S,6aS)-2-(4-fluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-3,5,5-trimethyl-1-oxohexan-2-yl]-methylcarbamic acid?
[(2S)-1-[[(3aR,4S,6aS)-2-(4-fluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-3,5,5-trimethyl-1-oxohexan-2-yl]-methylcarbamic acid has a molecular weight of 497.63 g/mol, XLogP of 3.39, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(3aR,4S,6aS)-2-(4-fluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-3,5,5-trimethyl-1-oxohexan-2-yl]-methylcarbamic acid is sourced from PubChem (CID 66591034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).