[(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

C21H30FN3O5S — CID 68565513

IUPAC[(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
SMILESCC(C[C@H](C)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/C21H30FN3O5S/c1-13(10-14(2)24(3)21(27)28)20(26)23-19-9-4-15-11-25(12-18(15)19)31(29,30)17-7-5-16(22)6-8-17/h5-8,13-15,18-19H,4,9-12H2,1-3H3,(H,23,26)(H,27,28)/t13-,14?,15-,18+,19+/m0/s1
InChIKeyWEHQTUWMCLWHFJ-ZGPSSNJQSA-N
MW455.55 g/mol
LogP2.37
Rot. Bonds7

About [(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

[(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 (PubChem CID 68565513) has the molecular formula C21H30FN3O5S and a molecular weight of 455.55 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID68565513
Molecular FormulaC21H30FN3O5S
Molecular Weight455.55 g/mol
Exact Mass455.19
IUPAC Name[(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
SMILESCC(C[C@H](C)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/C21H30FN3O5S/c1-13(10-14(2)24(3)21(27)28)20(26)23-19-9-4-15-11-25(12-18(15)19)31(29,30)17-7-5-16(22)6-8-17/h5-8,13-15,18-19H,4,9-12H2,1-3H3,(H,23,26)(H,27,28)/t13-,14?,15-,18+,19+/m0/s1
InChIKeyWEHQTUWMCLWHFJ-ZGPSSNJQSA-N
XLogP2.37
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.55
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(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 with MolForge

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Related Compounds

[(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
[(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
(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-[(3aS,4R,6aR)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-methyl-2-(methylamino)pentanamide
CID 66591036
[(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
[(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
(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
[(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
(2S)-N-[(3aR,4S,6aS)-2-(4-fluorophenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-methyl-2-(methylamino)pentanamide
CID 66996888
(2S)-N-[(3aR,4S,6aS)-2-[3,3-bis(4-fluorophenyl)propyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-(methylamino)pentanamide
CID 66590488

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(C[C@H](C)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 [(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?
The InChIKey is WEHQTUWMCLWHFJ-ZGPSSNJQSA-N. The full InChI is InChI=1S/C21H30FN3O5S/c1-13(10-14(2)24(3)21(27)28)20(26)23-19-9-4-15-11-25(12-18(15)19)31(29,30)17-7-5-16(22)6-8-17/h5-8,13-15,18-19H,4,9-12H2,1-3H3,(H,23,26)(H,27,28)/t13-,14?,15-,18+,19+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 455.55 g/mol, XLogP of 2.37, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 68565513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).