4-methyl-N-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]amino]pentan-2-yl]-2-oxabicyclo[2.1.1]hexane-1-carboxamide

C22H32F3N3O6 — CID 166170609

IUPAC4-methyl-N-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]amino]pentan-2-yl]-2-oxabicyclo[2.1.1]hexane-1-carboxamide
SMILESCC(C)C[C@H](NC(=O)C12CC(C)(CO1)C2)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)COC(F)(F)F
InChIInChI=1S/C22H32F3N3O6/c1-12(2)6-15(28-19(32)21-9-20(3,10-21)11-34-21)18(31)27-14(7-13-4-5-26-17(13)30)16(29)8-33-22(23,24)25/h12-15H,4-11H2,1-3H3,(H,26,30)(H,27,31)(H,28,32)/t13-,14-,15-,20?,21?/m0/s1
InChIKeyHASHMNMRHPFURN-DYDXAHRQSA-N
MW491.51 g/mol
LogP1.20
Rot. Bonds11

About 4-methyl-N-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]amino]pentan-2-yl]-2-oxabicyclo[2.1.1]hexane-1-carboxamide

4-methyl-N-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]amino]pentan-2-yl]-2-oxabicyclo[2.1.1]hexane-1-carboxamide (PubChem CID 166170609) has the molecular formula C22H32F3N3O6 and a molecular weight of 491.51 g/mol. Its IUPAC name is 4-methyl-N-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]amino]pentan-2-yl]-2-oxabicyclo[2.1.1]hexane-1-carboxamide.

Molecular Properties

Compound Name4-methyl-N-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]amino]pentan-2-yl]-2-oxabicyclo[2.1.1]hexane-1-carboxamide
PubChem CID166170609
Molecular FormulaC22H32F3N3O6
Molecular Weight491.51 g/mol
Exact Mass491.22
IUPAC Name4-methyl-N-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]amino]pentan-2-yl]-2-oxabicyclo[2.1.1]hexane-1-carboxamide
SMILESCC(C)C[C@H](NC(=O)C12CC(C)(CO1)C2)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)COC(F)(F)F
InChIInChI=1S/C22H32F3N3O6/c1-12(2)6-15(28-19(32)21-9-20(3,10-21)11-34-21)18(31)27-14(7-13-4-5-26-17(13)30)16(29)8-33-22(23,24)25/h12-15H,4-11H2,1-3H3,(H,26,30)(H,27,31)(H,28,32)/t13-,14-,15-,20?,21?/m0/s1
InChIKeyHASHMNMRHPFURN-DYDXAHRQSA-N
XLogP1.20
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.51
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-methyl-N-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]amino]pentan-2-yl]-2-oxabicyclo[2.1.1]hexane-1-carboxamide with MolForge

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Related Compounds

1-hydroxy-N-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]amino]pentan-2-yl]cyclohexane-1-carboxamide
CID 170026838
(2R)-N-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]amino]pentan-2-yl]oxolane-2-carboxamide
CID 166170540
N-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]amino]pentan-2-yl]-N'-(3-methylpyrrolidin-3-yl)oxamide
CID 166170337
N'-(1-methylcyclopropyl)-N-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]amino]pentan-2-yl]oxamide
CID 166170393
(2R)-2-hydroxy-N,4-dimethyl-N-[(2S)-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]amino]propan-2-yl]pentanamide
CID 170028297
3-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]amino]pentan-2-yl]-4-(trifluoromethyl)-2-oxabicyclo[2.1.1]hexane-1-carboxamide
CID 167333895
(2S)-4-methyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-2-[(2-oxo-1H-quinolin-3-yl)amino]pentanamide
CID 166170696
7-methoxy-N-[4-methyl-1-oxo-1-[[3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]amino]pentan-2-yl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 175537413
N-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]amino]pentan-2-yl]-5-pyridin-2-yl-1,2-oxazole-3-carboxamide
CID 166170396
N-[(2S)-3-cyclopropyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]amino]propan-2-yl]-N'-(1-methylcyclopropyl)oxamide
CID 166170210
N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]amino]propan-2-yl]-N'-(1-methylcyclopropyl)oxamide
CID 166170730
N-[(2S)-3-cyclopropyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]amino]propan-2-yl]-N'-(4-methyloxan-4-yl)oxamide
CID 166170031

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]amino]pentan-2-yl]-2-oxabicyclo[2.1.1]hexane-1-carboxamide?
The IUPAC name of 4-methyl-N-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]amino]pentan-2-yl]-2-oxabicyclo[2.1.1]hexane-1-carboxamide (CID 166170609) is 4-methyl-N-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]amino]pentan-2-yl]-2-oxabicyclo[2.1.1]hexane-1-carboxamide.
What is the SMILES notation for 4-methyl-N-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]amino]pentan-2-yl]-2-oxabicyclo[2.1.1]hexane-1-carboxamide?
The canonical SMILES for 4-methyl-N-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]amino]pentan-2-yl]-2-oxabicyclo[2.1.1]hexane-1-carboxamide is CC(C)C[C@H](NC(=O)C12CC(C)(CO1)C2)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)COC(F)(F)F.
What is the InChIKey of 4-methyl-N-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]amino]pentan-2-yl]-2-oxabicyclo[2.1.1]hexane-1-carboxamide?
The InChIKey is HASHMNMRHPFURN-DYDXAHRQSA-N. The full InChI is InChI=1S/C22H32F3N3O6/c1-12(2)6-15(28-19(32)21-9-20(3,10-21)11-34-21)18(31)27-14(7-13-4-5-26-17(13)30)16(29)8-33-22(23,24)25/h12-15H,4-11H2,1-3H3,(H,26,30)(H,27,31)(H,28,32)/t13-,14-,15-,20?,21?/m0/s1.
What are the key properties of 4-methyl-N-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]amino]pentan-2-yl]-2-oxabicyclo[2.1.1]hexane-1-carboxamide?
4-methyl-N-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]amino]pentan-2-yl]-2-oxabicyclo[2.1.1]hexane-1-carboxamide has a molecular weight of 491.51 g/mol, XLogP of 1.20, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]amino]pentan-2-yl]-2-oxabicyclo[2.1.1]hexane-1-carboxamide is sourced from PubChem (CID 166170609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).