(1R,2S,5S)-3-[(2S)-2-amino-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[1,1,1-trifluoro-4,5-dioxo-5-(prop-2-enylamino)pentan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

C22H33F3N4O4 — CID 70332572

IUPAC(1R,2S,5S)-3-[(2S)-2-amino-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[1,1,1-trifluoro-4,5-dioxo-5-(prop-2-enylamino)pentan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESC=CCNC(=O)C(=O)C(CC(F)(F)F)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](N)C(C)(C)C)C2(C)C
InChIInChI=1S/C22H33F3N4O4/c1-7-8-27-18(32)15(30)12(9-22(23,24)25)28-17(31)14-13-11(21(13,5)6)10-29(14)19(33)16(26)20(2,3)4/h7,11-14,16H,1,8-10,26H2,2-6H3,(H,27,32)(H,28,31)/t11-,12?,13-,14-,16+/m0/s1
InChIKeyKFKXIFIVJYAUHW-CAWYOGTCSA-N
MW474.52 g/mol
LogP1.15
Rot. Bonds8

About (1R,2S,5S)-3-[(2S)-2-amino-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[1,1,1-trifluoro-4,5-dioxo-5-(prop-2-enylamino)pentan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-3-[(2S)-2-amino-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[1,1,1-trifluoro-4,5-dioxo-5-(prop-2-enylamino)pentan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 70332572) has the molecular formula C22H33F3N4O4 and a molecular weight of 474.52 g/mol. Its IUPAC name is (1R,2S,5S)-3-[(2S)-2-amino-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[1,1,1-trifluoro-4,5-dioxo-5-(prop-2-enylamino)pentan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,5S)-3-[(2S)-2-amino-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[1,1,1-trifluoro-4,5-dioxo-5-(prop-2-enylamino)pentan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID70332572
Molecular FormulaC22H33F3N4O4
Molecular Weight474.52 g/mol
Exact Mass474.25
IUPAC Name(1R,2S,5S)-3-[(2S)-2-amino-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[1,1,1-trifluoro-4,5-dioxo-5-(prop-2-enylamino)pentan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESC=CCNC(=O)C(=O)C(CC(F)(F)F)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](N)C(C)(C)C)C2(C)C
InChIInChI=1S/C22H33F3N4O4/c1-7-8-27-18(32)15(30)12(9-22(23,24)25)28-17(31)14-13-11(21(13,5)6)10-29(14)19(33)16(26)20(2,3)4/h7,11-14,16H,1,8-10,26H2,2-6H3,(H,27,32)(H,28,31)/t11-,12?,13-,14-,16+/m0/s1
InChIKeyKFKXIFIVJYAUHW-CAWYOGTCSA-N
XLogP1.15
TPSA121.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.52
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-3-[(2S)-2-amino-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[1,1,1-trifluoro-4,5-dioxo-5-(prop-2-enylamino)pentan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The IUPAC name of (1R,2S,5S)-3-[(2S)-2-amino-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[1,1,1-trifluoro-4,5-dioxo-5-(prop-2-enylamino)pentan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 70332572) is (1R,2S,5S)-3-[(2S)-2-amino-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[1,1,1-trifluoro-4,5-dioxo-5-(prop-2-enylamino)pentan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.
What is the SMILES notation for (1R,2S,5S)-3-[(2S)-2-amino-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[1,1,1-trifluoro-4,5-dioxo-5-(prop-2-enylamino)pentan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The canonical SMILES for (1R,2S,5S)-3-[(2S)-2-amino-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[1,1,1-trifluoro-4,5-dioxo-5-(prop-2-enylamino)pentan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is C=CCNC(=O)C(=O)C(CC(F)(F)F)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](N)C(C)(C)C)C2(C)C.
What is the InChIKey of (1R,2S,5S)-3-[(2S)-2-amino-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[1,1,1-trifluoro-4,5-dioxo-5-(prop-2-enylamino)pentan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is KFKXIFIVJYAUHW-CAWYOGTCSA-N. The full InChI is InChI=1S/C22H33F3N4O4/c1-7-8-27-18(32)15(30)12(9-22(23,24)25)28-17(31)14-13-11(21(13,5)6)10-29(14)19(33)16(26)20(2,3)4/h7,11-14,16H,1,8-10,26H2,2-6H3,(H,27,32)(H,28,31)/t11-,12?,13-,14-,16+/m0/s1.
What are the key properties of (1R,2S,5S)-3-[(2S)-2-amino-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[1,1,1-trifluoro-4,5-dioxo-5-(prop-2-enylamino)pentan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
(1R,2S,5S)-3-[(2S)-2-amino-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[1,1,1-trifluoro-4,5-dioxo-5-(prop-2-enylamino)pentan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 474.52 g/mol, XLogP of 1.15, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-3-[(2S)-2-amino-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[1,1,1-trifluoro-4,5-dioxo-5-(prop-2-enylamino)pentan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 70332572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).