(1R,3S,5R)-2-[2-(tert-butylamino)-2-oxoacetyl]-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

C21H29F3N4O6 — CID 166169768

IUPAC(1R,3S,5R)-2-[2-(tert-butylamino)-2-oxoacetyl]-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(C)(C)NC(=O)C(=O)N1[C@@H]2C[C@@H]2C[C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)COC(F)(F)F
InChIInChI=1S/C21H29F3N4O6/c1-20(2,3)27-18(32)19(33)28-13-7-11(13)8-14(28)17(31)26-12(6-10-4-5-25-16(10)30)15(29)9-34-21(22,23)24/h10-14H,4-9H2,1-3H3,(H,25,30)(H,26,31)(H,27,32)/t10-,11+,12-,13+,14-/m0/s1
InChIKeyZYWWDQUPKLVXRS-VJTDZRGJSA-N
MW490.48 g/mol
LogP0.01
Rot. Bonds7

About (1R,3S,5R)-2-[2-(tert-butylamino)-2-oxoacetyl]-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1R,3S,5R)-2-[2-(tert-butylamino)-2-oxoacetyl]-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 166169768) has the molecular formula C21H29F3N4O6 and a molecular weight of 490.48 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-(tert-butylamino)-2-oxoacetyl]-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,5R)-2-[2-(tert-butylamino)-2-oxoacetyl]-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID166169768
Molecular FormulaC21H29F3N4O6
Molecular Weight490.48 g/mol
Exact Mass490.20
IUPAC Name(1R,3S,5R)-2-[2-(tert-butylamino)-2-oxoacetyl]-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(C)(C)NC(=O)C(=O)N1[C@@H]2C[C@@H]2C[C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)COC(F)(F)F
InChIInChI=1S/C21H29F3N4O6/c1-20(2,3)27-18(32)19(33)28-13-7-11(13)8-14(28)17(31)26-12(6-10-4-5-25-16(10)30)15(29)9-34-21(22,23)24/h10-14H,4-9H2,1-3H3,(H,25,30)(H,26,31)(H,27,32)/t10-,11+,12-,13+,14-/m0/s1
InChIKeyZYWWDQUPKLVXRS-VJTDZRGJSA-N
XLogP0.01
TPSA133.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.48
LogP ≤ 50.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze (1R,3S,5R)-2-[2-(tert-butylamino)-2-oxoacetyl]-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-2-azabicyclo[3.1.0]hexane-3-carboxamide with MolForge

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Related Compounds

(1S,2S,5R)-3-[2-(tert-butylamino)-2-oxoacetyl]-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-3-azabicyclo[3.2.0]heptane-2-carboxamide
CID 166169882
2-[2-(tert-butylamino)-2-oxoacetyl]-N-[3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 166169834
5-methyl-N-[3-oxo-1-(2-oxopyrrolidin-3-yl)-4-(trifluoromethoxy)butan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide
CID 166170742
(2S,4R)-4-tert-butyl-1-[(2R)-2-hydroxy-4-methylpentanoyl]-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]piperidine-2-carboxamide
CID 166170202
(3S,3aS,6aR)-2-[2-(2,2-difluoroethylamino)-2-oxoacetyl]-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 166170736
(6S)-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-5-(2,2,2-trideuterioacetyl)-5-azaspiro[2.4]heptane-6-carboxamide
CID 166170649
(3S,3aS,6aR)-2-[2-[(1-methylcyclopropyl)amino]-2-oxoacetyl]-N-[(2R)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 166170452
(6S)-5-[(2S)-2-hydroxy-4,4-dimethylpentanoyl]-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide
CID 166170353
(3S,3aS,6aR)-2-(2-amino-5-fluoro-5-methyl-4-oxohex-2-enoyl)-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 174036364
(6S)-5-(3,3-difluorocyclopentanecarbonyl)-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide
CID 166170624
(6S)-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-5-[3,3,3-trideuterio-2-(trideuteriomethyl)propanoyl]-5-azaspiro[2.4]heptane-6-carboxamide
CID 166169858
(6S)-5-hexanoyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide
CID 166170587

Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R)-2-[2-(tert-butylamino)-2-oxoacetyl]-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (1R,3S,5R)-2-[2-(tert-butylamino)-2-oxoacetyl]-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 166169768) is (1R,3S,5R)-2-[2-(tert-butylamino)-2-oxoacetyl]-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (1R,3S,5R)-2-[2-(tert-butylamino)-2-oxoacetyl]-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1R,3S,5R)-2-[2-(tert-butylamino)-2-oxoacetyl]-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is CC(C)(C)NC(=O)C(=O)N1[C@@H]2C[C@@H]2C[C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)COC(F)(F)F.
What is the InChIKey of (1R,3S,5R)-2-[2-(tert-butylamino)-2-oxoacetyl]-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is ZYWWDQUPKLVXRS-VJTDZRGJSA-N. The full InChI is InChI=1S/C21H29F3N4O6/c1-20(2,3)27-18(32)19(33)28-13-7-11(13)8-14(28)17(31)26-12(6-10-4-5-25-16(10)30)15(29)9-34-21(22,23)24/h10-14H,4-9H2,1-3H3,(H,25,30)(H,26,31)(H,27,32)/t10-,11+,12-,13+,14-/m0/s1.
What are the key properties of (1R,3S,5R)-2-[2-(tert-butylamino)-2-oxoacetyl]-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1R,3S,5R)-2-[2-(tert-butylamino)-2-oxoacetyl]-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 490.48 g/mol, XLogP of 0.01, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R)-2-[2-(tert-butylamino)-2-oxoacetyl]-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 166169768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).