1-[(2S)-4-(3,3-difluoroazetidin-1-yl)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C28H38F5N5O6 — CID 177068213

IUPAC1-[(2S)-4-(3,3-difluoroazetidin-1-yl)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1CC2C(C)(C)C2([C@H](C[C@@H]2CCCNC2=O)C(=O)C(=O)N2CC(F)(F)C2)C1C(N)=O
InChIInChI=1S/C28H38F5N5O6/c1-24(2,3)17(36-23(44)28(31,32)33)22(43)38-10-15-25(4,5)27(15,18(38)19(34)40)14(9-13-7-6-8-35-20(13)41)16(39)21(42)37-11-26(29,30)12-37/h13-15,17-18H,6-12H2,1-5H3,(H2,34,40)(H,35,41)(H,36,44)/t13-,14+,15?,17+,18?,27?/m0/s1
InChIKeyQRLVREYXISEKFX-ULLISWHFSA-N
MW635.63 g/mol
LogP1.00
Rot. Bonds8

About 1-[(2S)-4-(3,3-difluoroazetidin-1-yl)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

1-[(2S)-4-(3,3-difluoroazetidin-1-yl)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 177068213) has the molecular formula C28H38F5N5O6 and a molecular weight of 635.63 g/mol. Its IUPAC name is 1-[(2S)-4-(3,3-difluoroazetidin-1-yl)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound Name1-[(2S)-4-(3,3-difluoroazetidin-1-yl)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID177068213
Molecular FormulaC28H38F5N5O6
Molecular Weight635.63 g/mol
Exact Mass635.27
IUPAC Name1-[(2S)-4-(3,3-difluoroazetidin-1-yl)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1CC2C(C)(C)C2([C@H](C[C@@H]2CCCNC2=O)C(=O)C(=O)N2CC(F)(F)C2)C1C(N)=O
InChIInChI=1S/C28H38F5N5O6/c1-24(2,3)17(36-23(44)28(31,32)33)22(43)38-10-15-25(4,5)27(15,18(38)19(34)40)14(9-13-7-6-8-35-20(13)41)16(39)21(42)37-11-26(29,30)12-37/h13-15,17-18H,6-12H2,1-5H3,(H2,34,40)(H,35,41)(H,36,44)/t13-,14+,15?,17+,18?,27?/m0/s1
InChIKeyQRLVREYXISEKFX-ULLISWHFSA-N
XLogP1.00
TPSA158.98 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.63
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[(2S)-4-(3,3-difluoroazetidin-1-yl)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide with MolForge

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Related Compounds

1-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-2-[(2,2-diphenylacetyl)amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 168750598
tert-butyl N-[4-(3,3-difluoroazetidin-1-yl)-3,4-dioxo-1-(2-oxopiperidin-3-yl)butan-2-yl]carbamate;ethane
CID 168941896
(2S)-1-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3,3,4-trimethyl-N-[(2S)-1-[(3S)-2-oxopyrrolidin-3-yl]but-3-yn-2-yl]pyrrolidine-2-carboxamide
CID 171534273
(1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]spiro[3-azabicyclo[3.1.0]hexane-6,1'-cyclopropane]-2-carboxamide
CID 167338887
N-[(1S)-1-cyano-2-(2-oxopiperidin-3-yl)ethyl]-2-[[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]-4,4-dimethylpentanamide
CID 175458093
(2S,4S)-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3,3,4-trimethyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-4-en-2-yl]pyrrolidine-2-carboxamide
CID 166157183
(2S,4S)-1-[(2S)-2-(cyclopropanecarbonylamino)-3,3-dimethylbutanoyl]-3,3,4-trimethyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]pent-4-en-2-yl]pyrrolidine-2-carboxamide
CID 166157076
N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4,4-dimethylpiperidine-2-carboxamide
CID 164701736
3-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3-carboxamide
CID 167424840
(2S)-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-N-[(2S)-1-[(3S)-2-oxopyrrolidin-3-yl]but-3-yn-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 171534270
(2S)-2-[[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]-N-[3,4-dioxo-1-(2-oxopiperidin-3-yl)-4-phenylbutan-2-yl]-4-methylpentanamide
CID 169122626
(8S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-7-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-7-azadispiro[3.0.45.14]decane-8-carboxamide
CID 170167675

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-4-(3,3-difluoroazetidin-1-yl)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The IUPAC name of 1-[(2S)-4-(3,3-difluoroazetidin-1-yl)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 177068213) is 1-[(2S)-4-(3,3-difluoroazetidin-1-yl)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.
What is the SMILES notation for 1-[(2S)-4-(3,3-difluoroazetidin-1-yl)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The canonical SMILES for 1-[(2S)-4-(3,3-difluoroazetidin-1-yl)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1CC2C(C)(C)C2([C@H](C[C@@H]2CCCNC2=O)C(=O)C(=O)N2CC(F)(F)C2)C1C(N)=O.
What is the InChIKey of 1-[(2S)-4-(3,3-difluoroazetidin-1-yl)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is QRLVREYXISEKFX-ULLISWHFSA-N. The full InChI is InChI=1S/C28H38F5N5O6/c1-24(2,3)17(36-23(44)28(31,32)33)22(43)38-10-15-25(4,5)27(15,18(38)19(34)40)14(9-13-7-6-8-35-20(13)41)16(39)21(42)37-11-26(29,30)12-37/h13-15,17-18H,6-12H2,1-5H3,(H2,34,40)(H,35,41)(H,36,44)/t13-,14+,15?,17+,18?,27?/m0/s1.
What are the key properties of 1-[(2S)-4-(3,3-difluoroazetidin-1-yl)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
1-[(2S)-4-(3,3-difluoroazetidin-1-yl)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 635.63 g/mol, XLogP of 1.00, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-4-(3,3-difluoroazetidin-1-yl)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 177068213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).