(1R,2S,5S)-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-2-(4,4-dimethyloxetan-2-yl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C26H36F3N5O5 — CID 167481015

IUPAC(1R,2S,5S)-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-2-(4,4-dimethyloxetan-2-yl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC1(C)C[C@@H](C[C@@H](C#N)NC(=O)[C@@H]2[C@@H]3[C@H](CN2C(=O)[C@@H](NC(=O)C(F)(F)F)C2CC(C)(C)O2)C3(C)C)C(=O)N1
InChIInChI=1S/C26H36F3N5O5/c1-23(2)8-12(19(35)33-23)7-13(10-30)31-20(36)18-16-14(25(16,5)6)11-34(18)21(37)17(15-9-24(3,4)39-15)32-22(38)26(27,28)29/h12-18H,7-9,11H2,1-6H3,(H,31,36)(H,32,38)(H,33,35)/t12-,13+,14+,15?,16+,17+,18+/m1/s1
InChIKeyHEMJVXZALUGRBS-SJAURABWSA-N
MW555.60 g/mol
LogP1.40
Rot. Bonds7

About (1R,2S,5S)-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-2-(4,4-dimethyloxetan-2-yl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-2-(4,4-dimethyloxetan-2-yl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 167481015) has the molecular formula C26H36F3N5O5 and a molecular weight of 555.60 g/mol. Its IUPAC name is (1R,2S,5S)-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-2-(4,4-dimethyloxetan-2-yl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,5S)-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-2-(4,4-dimethyloxetan-2-yl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID167481015
Molecular FormulaC26H36F3N5O5
Molecular Weight555.60 g/mol
Exact Mass555.27
IUPAC Name(1R,2S,5S)-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-2-(4,4-dimethyloxetan-2-yl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC1(C)C[C@@H](C[C@@H](C#N)NC(=O)[C@@H]2[C@@H]3[C@H](CN2C(=O)[C@@H](NC(=O)C(F)(F)F)C2CC(C)(C)O2)C3(C)C)C(=O)N1
InChIInChI=1S/C26H36F3N5O5/c1-23(2)8-12(19(35)33-23)7-13(10-30)31-20(36)18-16-14(25(16,5)6)11-34(18)21(37)17(15-9-24(3,4)39-15)32-22(38)26(27,28)29/h12-18H,7-9,11H2,1-6H3,(H,31,36)(H,32,38)(H,33,35)/t12-,13+,14+,15?,16+,17+,18+/m1/s1
InChIKeyHEMJVXZALUGRBS-SJAURABWSA-N
XLogP1.40
TPSA140.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.60
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (1R,2S,5S)-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-2-(4,4-dimethyloxetan-2-yl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-2-(4,4-dimethyloxetan-2-yl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The IUPAC name of (1R,2S,5S)-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-2-(4,4-dimethyloxetan-2-yl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 167481015) is (1R,2S,5S)-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-2-(4,4-dimethyloxetan-2-yl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.
What is the SMILES notation for (1R,2S,5S)-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-2-(4,4-dimethyloxetan-2-yl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The canonical SMILES for (1R,2S,5S)-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-2-(4,4-dimethyloxetan-2-yl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC1(C)C[C@@H](C[C@@H](C#N)NC(=O)[C@@H]2[C@@H]3[C@H](CN2C(=O)[C@@H](NC(=O)C(F)(F)F)C2CC(C)(C)O2)C3(C)C)C(=O)N1.
What is the InChIKey of (1R,2S,5S)-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-2-(4,4-dimethyloxetan-2-yl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is HEMJVXZALUGRBS-SJAURABWSA-N. The full InChI is InChI=1S/C26H36F3N5O5/c1-23(2)8-12(19(35)33-23)7-13(10-30)31-20(36)18-16-14(25(16,5)6)11-34(18)21(37)17(15-9-24(3,4)39-15)32-22(38)26(27,28)29/h12-18H,7-9,11H2,1-6H3,(H,31,36)(H,32,38)(H,33,35)/t12-,13+,14+,15?,16+,17+,18+/m1/s1.
What are the key properties of (1R,2S,5S)-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-2-(4,4-dimethyloxetan-2-yl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
(1R,2S,5S)-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-2-(4,4-dimethyloxetan-2-yl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 555.60 g/mol, XLogP of 1.40, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-2-(4,4-dimethyloxetan-2-yl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 167481015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).