(1R,2R,5S)-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[3-(1-methylcyclopropyl)oxypropanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

C24H36N4O4 — CID 167481520

IUPAC(1R,2R,5S)-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[3-(1-methylcyclopropyl)oxypropanoyl]-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)CCOC2(C)CC2)C3(C)C)C(=O)N1
InChIInChI=1S/C24H36N4O4/c1-22(2)11-14(20(30)27-22)10-15(12-25)26-21(31)19-18-16(23(18,3)4)13-28(19)17(29)6-9-32-24(5)7-8-24/h14-16,18-19H,6-11,13H2,1-5H3,(H,26,31)(H,27,30)/t14-,15+,16+,18+,19-/m1/s1
InChIKeyHXMAPMKYRQNDHV-NLPXPOPTSA-N
MW444.58 g/mol
LogP1.74
Rot. Bonds8

About (1R,2R,5S)-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[3-(1-methylcyclopropyl)oxypropanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2R,5S)-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[3-(1-methylcyclopropyl)oxypropanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 167481520) has the molecular formula C24H36N4O4 and a molecular weight of 444.58 g/mol. Its IUPAC name is (1R,2R,5S)-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[3-(1-methylcyclopropyl)oxypropanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound Name(1R,2R,5S)-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[3-(1-methylcyclopropyl)oxypropanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID167481520
Molecular FormulaC24H36N4O4
Molecular Weight444.58 g/mol
Exact Mass444.27
IUPAC Name(1R,2R,5S)-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[3-(1-methylcyclopropyl)oxypropanoyl]-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)CCOC2(C)CC2)C3(C)C)C(=O)N1
InChIInChI=1S/C24H36N4O4/c1-22(2)11-14(20(30)27-22)10-15(12-25)26-21(31)19-18-16(23(18,3)4)13-28(19)17(29)6-9-32-24(5)7-8-24/h14-16,18-19H,6-11,13H2,1-5H3,(H,26,31)(H,27,30)/t14-,15+,16+,18+,19-/m1/s1
InChIKeyHXMAPMKYRQNDHV-NLPXPOPTSA-N
XLogP1.74
TPSA111.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1R,2R,5S)-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[3-(1-methylcyclopropyl)oxypropanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide with MolForge

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Related Compounds

N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 166840466
N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]-3-[3-(1-fluorocyclopropyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 167480997
(1R,2S,5S)-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 167481348
(1R,2S,5S)-N-[(1S)-1-cyano-2-[(6R)-5-oxo-4-azaspiro[2.4]heptan-6-yl]ethyl]-3,6,6-trimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 167480981
(1R,2S,5S)-3-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(1S)-1-cyano-2-[(6R)-5-oxo-4-azaspiro[2.4]heptan-6-yl]ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 163739110
(1R,5S)-N-[(1S)-1-cyano-2-[(3S)-6,6-dimethyl-2-oxopiperidin-3-yl]ethyl]-6,6-dimethyl-3-[2-[4-(trifluoromethoxy)phenoxy]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 167229617
(1R,2S,5S)-N-[(1S)-1-cyano-2-[(6R)-5-oxo-4-azaspiro[2.4]heptan-6-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 166840326
(1R,2S,5S)-N-[(1S)-1-cyano-2-[(6R)-5-oxo-4-azaspiro[2.4]heptan-6-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[[1-(trifluoromethyl)cyclobutanecarbonyl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 167481266
(1R,2S,5S)-N-[(1S)-1-cyano-2-[(6R)-5-oxo-4-azaspiro[2.4]heptan-6-yl]ethyl]-3-[(2S,3R)-3-(difluoromethoxy)-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 167481829
(1R,2S,5S)-N-[(1S)-1-cyano-2-[(6R)-5-oxo-4-azaspiro[2.4]heptan-6-yl]ethyl]-3-[(2S,3R)-3-(3,3-difluorocyclobutyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 167481302
(1R,2S,5S)-3-(2-aminopropanoyl)-N-[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 170164555
(1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[2-(4-fluorophenoxy)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 171530314

Frequently Asked Questions

What is the IUPAC name of (1R,2R,5S)-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[3-(1-methylcyclopropyl)oxypropanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The IUPAC name of (1R,2R,5S)-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[3-(1-methylcyclopropyl)oxypropanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 167481520) is (1R,2R,5S)-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[3-(1-methylcyclopropyl)oxypropanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.
What is the SMILES notation for (1R,2R,5S)-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[3-(1-methylcyclopropyl)oxypropanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The canonical SMILES for (1R,2R,5S)-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[3-(1-methylcyclopropyl)oxypropanoyl]-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)CCOC2(C)CC2)C3(C)C)C(=O)N1.
What is the InChIKey of (1R,2R,5S)-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[3-(1-methylcyclopropyl)oxypropanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is HXMAPMKYRQNDHV-NLPXPOPTSA-N. The full InChI is InChI=1S/C24H36N4O4/c1-22(2)11-14(20(30)27-22)10-15(12-25)26-21(31)19-18-16(23(18,3)4)13-28(19)17(29)6-9-32-24(5)7-8-24/h14-16,18-19H,6-11,13H2,1-5H3,(H,26,31)(H,27,30)/t14-,15+,16+,18+,19-/m1/s1.
What are the key properties of (1R,2R,5S)-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[3-(1-methylcyclopropyl)oxypropanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
(1R,2R,5S)-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[3-(1-methylcyclopropyl)oxypropanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 444.58 g/mol, XLogP of 1.74, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5S)-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[3-(1-methylcyclopropyl)oxypropanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 167481520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).