(1R,2S,5S)-N-[(1S)-1-cyanopropyl]-3-[(2S)-3,3-dimethyl-2-[[(E)-4,4,4-trifluoro-3-methylbut-2-enoyl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C23H33F3N4O3 — CID 170038455

IUPAC(1R,2S,5S)-N-[(1S)-1-cyanopropyl]-3-[(2S)-3,3-dimethyl-2-[[(E)-4,4,4-trifluoro-3-methylbut-2-enoyl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC[C@@H](C#N)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)/C=C(\C)C(F)(F)F)C(C)(C)C)C2(C)C
InChIInChI=1S/C23H33F3N4O3/c1-8-13(10-27)28-19(32)17-16-14(22(16,6)7)11-30(17)20(33)18(21(3,4)5)29-15(31)9-12(2)23(24,25)26/h9,13-14,16-18H,8,11H2,1-7H3,(H,28,32)(H,29,31)/b12-9+/t13-,14-,16-,17-,18+/m0/s1
InChIKeyMOAQXUQNRFMTEA-XPUOBCNDSA-N
MW470.54 g/mol
LogP2.93
Rot. Bonds6

About (1R,2S,5S)-N-[(1S)-1-cyanopropyl]-3-[(2S)-3,3-dimethyl-2-[[(E)-4,4,4-trifluoro-3-methylbut-2-enoyl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-N-[(1S)-1-cyanopropyl]-3-[(2S)-3,3-dimethyl-2-[[(E)-4,4,4-trifluoro-3-methylbut-2-enoyl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 170038455) has the molecular formula C23H33F3N4O3 and a molecular weight of 470.54 g/mol. Its IUPAC name is (1R,2S,5S)-N-[(1S)-1-cyanopropyl]-3-[(2S)-3,3-dimethyl-2-[[(E)-4,4,4-trifluoro-3-methylbut-2-enoyl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,5S)-N-[(1S)-1-cyanopropyl]-3-[(2S)-3,3-dimethyl-2-[[(E)-4,4,4-trifluoro-3-methylbut-2-enoyl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID170038455
Molecular FormulaC23H33F3N4O3
Molecular Weight470.54 g/mol
Exact Mass470.25
IUPAC Name(1R,2S,5S)-N-[(1S)-1-cyanopropyl]-3-[(2S)-3,3-dimethyl-2-[[(E)-4,4,4-trifluoro-3-methylbut-2-enoyl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC[C@@H](C#N)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)/C=C(\C)C(F)(F)F)C(C)(C)C)C2(C)C
InChIInChI=1S/C23H33F3N4O3/c1-8-13(10-27)28-19(32)17-16-14(22(16,6)7)11-30(17)20(33)18(21(3,4)5)29-15(31)9-12(2)23(24,25)26/h9,13-14,16-18H,8,11H2,1-7H3,(H,28,32)(H,29,31)/b12-9+/t13-,14-,16-,17-,18+/m0/s1
InChIKeyMOAQXUQNRFMTEA-XPUOBCNDSA-N
XLogP2.93
TPSA102.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.54
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (1R,2S,5S)-N-[(1S)-1-cyanopropyl]-3-[(2S)-3,3-dimethyl-2-[[(E)-4,4,4-trifluoro-3-methylbut-2-enoyl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide with MolForge

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Related Compounds

Synthesis of N-((3S, 15S, 18aS, 19aR, 19bS, Z)-3-cyano-19,19-dimethyl-1,6,16-trioxo-1,3,4,5,6,7,8,9,10,13,14,15,16,18,18a,19,19a,19b-octadec ahydro-2H-cyclopropane[3,4]pyrrole[1,2-a][1,4,9]triazacyclooctadecene-15-yl)-2,2,2-trifluoroaceta mide
CID 172181032
N-[(3S,7E,16S,19S,20R,22S)-16-cyano-21,21-dimethyl-2,13,18-trioxo-1,12,17-triazatricyclo[17.4.0.020,22]tricos-7-en-3-yl]-2,2,2-trifluoroacetamide
CID 172675529
(1R,2S,5S)-3-[(2S)-2-amino-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 70321097
(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
(2S,5S)-N-(1-cyanoethyl)-5,6,6-trimethyl-3-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;2-methylpropane
CID 166156828
(1R,2S,5S)-N-[(1S)-1-cyano-2-methylpropyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 166157017
(1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-pyrrolidin-3-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 167065160
(1R,2S)-N-[(1S)-1-cyanoethyl]-6,6-dimethyl-3-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 167203581
(1R,2S,5S)-N-[(1S)-1-cyano-2-methylpropyl]-3-[(2S)-2-cyclopropyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 167331630
(1R,2S,5S)-N-(cyanomethyl)-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 167521394
(1R,2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[[4,4,4-trifluoro-3-(trifluoromethyl)but-2-enoyl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 168993722
(1R,2S,5S)-N-[2-amino-1-(5-methyl-2-oxo-1H-pyridin-4-yl)-2-oxoethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 169193172

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-N-[(1S)-1-cyanopropyl]-3-[(2S)-3,3-dimethyl-2-[[(E)-4,4,4-trifluoro-3-methylbut-2-enoyl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The IUPAC name of (1R,2S,5S)-N-[(1S)-1-cyanopropyl]-3-[(2S)-3,3-dimethyl-2-[[(E)-4,4,4-trifluoro-3-methylbut-2-enoyl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 170038455) is (1R,2S,5S)-N-[(1S)-1-cyanopropyl]-3-[(2S)-3,3-dimethyl-2-[[(E)-4,4,4-trifluoro-3-methylbut-2-enoyl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.
What is the SMILES notation for (1R,2S,5S)-N-[(1S)-1-cyanopropyl]-3-[(2S)-3,3-dimethyl-2-[[(E)-4,4,4-trifluoro-3-methylbut-2-enoyl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The canonical SMILES for (1R,2S,5S)-N-[(1S)-1-cyanopropyl]-3-[(2S)-3,3-dimethyl-2-[[(E)-4,4,4-trifluoro-3-methylbut-2-enoyl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC[C@@H](C#N)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)/C=C(\C)C(F)(F)F)C(C)(C)C)C2(C)C.
What is the InChIKey of (1R,2S,5S)-N-[(1S)-1-cyanopropyl]-3-[(2S)-3,3-dimethyl-2-[[(E)-4,4,4-trifluoro-3-methylbut-2-enoyl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is MOAQXUQNRFMTEA-XPUOBCNDSA-N. The full InChI is InChI=1S/C23H33F3N4O3/c1-8-13(10-27)28-19(32)17-16-14(22(16,6)7)11-30(17)20(33)18(21(3,4)5)29-15(31)9-12(2)23(24,25)26/h9,13-14,16-18H,8,11H2,1-7H3,(H,28,32)(H,29,31)/b12-9+/t13-,14-,16-,17-,18+/m0/s1.
What are the key properties of (1R,2S,5S)-N-[(1S)-1-cyanopropyl]-3-[(2S)-3,3-dimethyl-2-[[(E)-4,4,4-trifluoro-3-methylbut-2-enoyl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
(1R,2S,5S)-N-[(1S)-1-cyanopropyl]-3-[(2S)-3,3-dimethyl-2-[[(E)-4,4,4-trifluoro-3-methylbut-2-enoyl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 470.54 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-N-[(1S)-1-cyanopropyl]-3-[(2S)-3,3-dimethyl-2-[[(E)-4,4,4-trifluoro-3-methylbut-2-enoyl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 170038455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).