(1S,4S)-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-5,5-dimethyl-2-[(2S,3R)-3-(1-methylcyclobutyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-2-azabicyclo[2.1.1]hexane-1-carboxamide

C28H40F3N5O5 — CID 167481136

IUPAC(1S,4S)-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-5,5-dimethyl-2-[(2S,3R)-3-(1-methylcyclobutyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-2-azabicyclo[2.1.1]hexane-1-carboxamide
SMILESC[C@@H](OC1(C)CCC1)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2C[C@@]1(C(=O)N[C@H](C#N)C[C@@H]1CC(C)(C)NC1=O)C2(C)C
InChIInChI=1S/C28H40F3N5O5/c1-15(41-26(6)8-7-9-26)19(34-23(40)28(29,30)31)21(38)36-14-17-12-27(36,25(17,4)5)22(39)33-18(13-32)10-16-11-24(2,3)35-20(16)37/h15-19H,7-12,14H2,1-6H3,(H,33,39)(H,34,40)(H,35,37)/t15-,16-,17-,18+,19+,27-/m1/s1
InChIKeyNHRFHYQYDCICDI-DRJILYOFSA-N
MW583.65 g/mol
LogP2.32
Rot. Bonds9

About (1S,4S)-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-5,5-dimethyl-2-[(2S,3R)-3-(1-methylcyclobutyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-2-azabicyclo[2.1.1]hexane-1-carboxamide

(1S,4S)-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-5,5-dimethyl-2-[(2S,3R)-3-(1-methylcyclobutyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-2-azabicyclo[2.1.1]hexane-1-carboxamide (PubChem CID 167481136) has the molecular formula C28H40F3N5O5 and a molecular weight of 583.65 g/mol. Its IUPAC name is (1S,4S)-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-5,5-dimethyl-2-[(2S,3R)-3-(1-methylcyclobutyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-2-azabicyclo[2.1.1]hexane-1-carboxamide.

Molecular Properties

Compound Name(1S,4S)-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-5,5-dimethyl-2-[(2S,3R)-3-(1-methylcyclobutyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-2-azabicyclo[2.1.1]hexane-1-carboxamide
PubChem CID167481136
Molecular FormulaC28H40F3N5O5
Molecular Weight583.65 g/mol
Exact Mass583.30
IUPAC Name(1S,4S)-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-5,5-dimethyl-2-[(2S,3R)-3-(1-methylcyclobutyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-2-azabicyclo[2.1.1]hexane-1-carboxamide
SMILESC[C@@H](OC1(C)CCC1)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2C[C@@]1(C(=O)N[C@H](C#N)C[C@@H]1CC(C)(C)NC1=O)C2(C)C
InChIInChI=1S/C28H40F3N5O5/c1-15(41-26(6)8-7-9-26)19(34-23(40)28(29,30)31)21(38)36-14-17-12-27(36,25(17,4)5)22(39)33-18(13-32)10-16-11-24(2,3)35-20(16)37/h15-19H,7-12,14H2,1-6H3,(H,33,39)(H,34,40)(H,35,37)/t15-,16-,17-,18+,19+,27-/m1/s1
InChIKeyNHRFHYQYDCICDI-DRJILYOFSA-N
XLogP2.32
TPSA140.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.65
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (1S,4S)-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-5,5-dimethyl-2-[(2S,3R)-3-(1-methylcyclobutyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-2-azabicyclo[2.1.1]hexane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4S)-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-5,5-dimethyl-2-[(2S,3R)-3-(1-methylcyclobutyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-2-azabicyclo[2.1.1]hexane-1-carboxamide?
The IUPAC name of (1S,4S)-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-5,5-dimethyl-2-[(2S,3R)-3-(1-methylcyclobutyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-2-azabicyclo[2.1.1]hexane-1-carboxamide (CID 167481136) is (1S,4S)-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-5,5-dimethyl-2-[(2S,3R)-3-(1-methylcyclobutyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-2-azabicyclo[2.1.1]hexane-1-carboxamide.
What is the SMILES notation for (1S,4S)-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-5,5-dimethyl-2-[(2S,3R)-3-(1-methylcyclobutyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-2-azabicyclo[2.1.1]hexane-1-carboxamide?
The canonical SMILES for (1S,4S)-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-5,5-dimethyl-2-[(2S,3R)-3-(1-methylcyclobutyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-2-azabicyclo[2.1.1]hexane-1-carboxamide is C[C@@H](OC1(C)CCC1)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2C[C@@]1(C(=O)N[C@H](C#N)C[C@@H]1CC(C)(C)NC1=O)C2(C)C.
What is the InChIKey of (1S,4S)-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-5,5-dimethyl-2-[(2S,3R)-3-(1-methylcyclobutyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-2-azabicyclo[2.1.1]hexane-1-carboxamide?
The InChIKey is NHRFHYQYDCICDI-DRJILYOFSA-N. The full InChI is InChI=1S/C28H40F3N5O5/c1-15(41-26(6)8-7-9-26)19(34-23(40)28(29,30)31)21(38)36-14-17-12-27(36,25(17,4)5)22(39)33-18(13-32)10-16-11-24(2,3)35-20(16)37/h15-19H,7-12,14H2,1-6H3,(H,33,39)(H,34,40)(H,35,37)/t15-,16-,17-,18+,19+,27-/m1/s1.
What are the key properties of (1S,4S)-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-5,5-dimethyl-2-[(2S,3R)-3-(1-methylcyclobutyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-2-azabicyclo[2.1.1]hexane-1-carboxamide?
(1S,4S)-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-5,5-dimethyl-2-[(2S,3R)-3-(1-methylcyclobutyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-2-azabicyclo[2.1.1]hexane-1-carboxamide has a molecular weight of 583.65 g/mol, XLogP of 2.32, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-5,5-dimethyl-2-[(2S,3R)-3-(1-methylcyclobutyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-2-azabicyclo[2.1.1]hexane-1-carboxamide is sourced from PubChem (CID 167481136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).