4-[[(3aS,4R,5S,6aR)-5-methyl-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl]methylamino]-4-oxobutanoic acid

C21H25F3N2O4 — CID 146118429

IUPAC4-[[(3aS,4R,5S,6aR)-5-methyl-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl]methylamino]-4-oxobutanoic acid
SMILESC[C@H]1C[C@@H]2[C@@H](CC(=O)N2Cc2ccc(C(F)(F)F)cc2)[C@@H]1CNC(=O)CCC(=O)O
InChIInChI=1S/C21H25F3N2O4/c1-12-8-17-15(16(12)10-25-18(27)6-7-20(29)30)9-19(28)26(17)11-13-2-4-14(5-3-13)21(22,23)24/h2-5,12,15-17H,6-11H2,1H3,(H,25,27)(H,29,30)/t12-,15-,16+,17+/m0/s1
InChIKeyCIOMQZQPYQMECD-KKBVYLPWSA-N
MW426.44 g/mol
LogP3.06
Rot. Bonds7

About 4-[[(3aS,4R,5S,6aR)-5-methyl-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl]methylamino]-4-oxobutanoic acid

4-[[(3aS,4R,5S,6aR)-5-methyl-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl]methylamino]-4-oxobutanoic acid (PubChem CID 146118429) has the molecular formula C21H25F3N2O4 and a molecular weight of 426.44 g/mol. Its IUPAC name is 4-[[(3aS,4R,5S,6aR)-5-methyl-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl]methylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(3aS,4R,5S,6aR)-5-methyl-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl]methylamino]-4-oxobutanoic acid
PubChem CID146118429
Molecular FormulaC21H25F3N2O4
Molecular Weight426.44 g/mol
Exact Mass426.18
IUPAC Name4-[[(3aS,4R,5S,6aR)-5-methyl-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl]methylamino]-4-oxobutanoic acid
SMILESC[C@H]1C[C@@H]2[C@@H](CC(=O)N2Cc2ccc(C(F)(F)F)cc2)[C@@H]1CNC(=O)CCC(=O)O
InChIInChI=1S/C21H25F3N2O4/c1-12-8-17-15(16(12)10-25-18(27)6-7-20(29)30)9-19(28)26(17)11-13-2-4-14(5-3-13)21(22,23)24/h2-5,12,15-17H,6-11H2,1H3,(H,25,27)(H,29,30)/t12-,15-,16+,17+/m0/s1
InChIKeyCIOMQZQPYQMECD-KKBVYLPWSA-N
XLogP3.06
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.44
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[[(3aS,4R,5S,6aR)-5-methyl-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl]methylamino]-4-oxobutanoic acid with MolForge

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Related Compounds

3-({[1-(4-Methylphenyl)propyl]amino}carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 6465606
3-methyl-2-phenyl-N-{(3aR,4S,6aS)-2-[4-(trifluoromethyl)benzyl]octahydrocyclopenta[c]pyrrol-4-yl}butanamide
CID 54673857
[(2S)-1-[[(3aR,4S,6aS)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-5-cyclopentyl-1-oxopentan-2-yl]carbamic acid
CID 66590149
[(2S)-1-[[(3aS,4R,6aR)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid
CID 66590557
[1-[[(3aS,4R,6aR)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid
CID 66590558
[(4R)-1-[[(3aS,4R,6aR)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4,6,6-trimethyl-1-oxoheptan-2-yl]-methylcarbamic acid
CID 66590566
[(2S)-1-[[(3aS,4R,6aR)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4,6,6-trimethyl-1-oxoheptan-2-yl]-methylcarbamic acid
CID 66590567
[(2S)-1-[[(3aR,4S,6aS)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-1-oxopentan-2-yl]-propan-2-ylcarbamic acid
CID 66590594
[(4R)-1-[[(3aS,4R,6aR)-2-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4,6,6-trimethyl-1-oxoheptan-2-yl]-methylcarbamic acid
CID 66590647
[(2S)-1-[[(3aS,4R,6aR)-2-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4,6,6-trimethyl-1-oxoheptan-2-yl]-methylcarbamic acid
CID 66590648
[(2S)-2-[[(3aS,4R,6aR)-2-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamoyl]-4-methylpentyl]-tert-butylcarbamic acid
CID 66999481
[(4S)-5-[[(3aS,4R,6aR)-2-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4-methyl-5-oxopentan-2-yl]-methylcarbamic acid
CID 67400634

Frequently Asked Questions

What is the IUPAC name of 4-[[(3aS,4R,5S,6aR)-5-methyl-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl]methylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[[(3aS,4R,5S,6aR)-5-methyl-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl]methylamino]-4-oxobutanoic acid (CID 146118429) is 4-[[(3aS,4R,5S,6aR)-5-methyl-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl]methylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(3aS,4R,5S,6aR)-5-methyl-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl]methylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(3aS,4R,5S,6aR)-5-methyl-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl]methylamino]-4-oxobutanoic acid is C[C@H]1C[C@@H]2[C@@H](CC(=O)N2Cc2ccc(C(F)(F)F)cc2)[C@@H]1CNC(=O)CCC(=O)O.
What is the InChIKey of 4-[[(3aS,4R,5S,6aR)-5-methyl-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl]methylamino]-4-oxobutanoic acid?
The InChIKey is CIOMQZQPYQMECD-KKBVYLPWSA-N. The full InChI is InChI=1S/C21H25F3N2O4/c1-12-8-17-15(16(12)10-25-18(27)6-7-20(29)30)9-19(28)26(17)11-13-2-4-14(5-3-13)21(22,23)24/h2-5,12,15-17H,6-11H2,1H3,(H,25,27)(H,29,30)/t12-,15-,16+,17+/m0/s1.
What are the key properties of 4-[[(3aS,4R,5S,6aR)-5-methyl-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl]methylamino]-4-oxobutanoic acid?
4-[[(3aS,4R,5S,6aR)-5-methyl-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl]methylamino]-4-oxobutanoic acid has a molecular weight of 426.44 g/mol, XLogP of 3.06, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3aS,4R,5S,6aR)-5-methyl-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl]methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 146118429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).