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

C28H40F3N5O5 — CID 167481979

IUPAC(1R,2S,5S)-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[(2S,3R)-3-(1-methylcyclobutyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESC[C@@H](OC1(C)CCC1)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C#N)C[C@@H]1CC(C)(C)NC1=O)C2(C)C
InChIInChI=1S/C28H40F3N5O5/c1-14(41-27(6)8-7-9-27)19(34-24(40)28(29,30)31)23(39)36-13-17-18(26(17,4)5)20(36)22(38)33-16(12-32)10-15-11-25(2,3)35-21(15)37/h14-20H,7-11,13H2,1-6H3,(H,33,38)(H,34,40)(H,35,37)/t14-,15-,16+,17+,18+,19+,20+/m1/s1
InChIKeyASYAMSSUXBOMOD-PAPWGAKMSA-N
MW583.65 g/mol
LogP2.18
Rot. Bonds9

About (1R,2S,5S)-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[(2S,3R)-3-(1-methylcyclobutyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-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]-6,6-dimethyl-3-[(2S,3R)-3-(1-methylcyclobutyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 167481979) has the molecular formula C28H40F3N5O5 and a molecular weight of 583.65 g/mol. Its IUPAC name is (1R,2S,5S)-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[(2S,3R)-3-(1-methylcyclobutyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-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]-6,6-dimethyl-3-[(2S,3R)-3-(1-methylcyclobutyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID167481979
Molecular FormulaC28H40F3N5O5
Molecular Weight583.65 g/mol
Exact Mass583.30
IUPAC Name(1R,2S,5S)-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[(2S,3R)-3-(1-methylcyclobutyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESC[C@@H](OC1(C)CCC1)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C#N)C[C@@H]1CC(C)(C)NC1=O)C2(C)C
InChIInChI=1S/C28H40F3N5O5/c1-14(41-27(6)8-7-9-27)19(34-24(40)28(29,30)31)23(39)36-13-17-18(26(17,4)5)20(36)22(38)33-16(12-32)10-15-11-25(2,3)35-21(15)37/h14-20H,7-11,13H2,1-6H3,(H,33,38)(H,34,40)(H,35,37)/t14-,15-,16+,17+,18+,19+,20+/m1/s1
InChIKeyASYAMSSUXBOMOD-PAPWGAKMSA-N
XLogP2.18
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 ≤ 52.18
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]-6,6-dimethyl-3-[(2S,3R)-3-(1-methylcyclobutyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-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]-6,6-dimethyl-3-[(2S,3R)-3-(1-methylcyclobutyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-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]-6,6-dimethyl-3-[(2S,3R)-3-(1-methylcyclobutyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 167481979) is (1R,2S,5S)-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[(2S,3R)-3-(1-methylcyclobutyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-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]-6,6-dimethyl-3-[(2S,3R)-3-(1-methylcyclobutyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-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]-6,6-dimethyl-3-[(2S,3R)-3-(1-methylcyclobutyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is C[C@@H](OC1(C)CCC1)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C#N)C[C@@H]1CC(C)(C)NC1=O)C2(C)C.
What is the InChIKey of (1R,2S,5S)-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[(2S,3R)-3-(1-methylcyclobutyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is ASYAMSSUXBOMOD-PAPWGAKMSA-N. The full InChI is InChI=1S/C28H40F3N5O5/c1-14(41-27(6)8-7-9-27)19(34-24(40)28(29,30)31)23(39)36-13-17-18(26(17,4)5)20(36)22(38)33-16(12-32)10-15-11-25(2,3)35-21(15)37/h14-20H,7-11,13H2,1-6H3,(H,33,38)(H,34,40)(H,35,37)/t14-,15-,16+,17+,18+,19+,20+/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]-6,6-dimethyl-3-[(2S,3R)-3-(1-methylcyclobutyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-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]-6,6-dimethyl-3-[(2S,3R)-3-(1-methylcyclobutyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 583.65 g/mol, XLogP of 2.18, 9 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]-6,6-dimethyl-3-[(2S,3R)-3-(1-methylcyclobutyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 167481979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).