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

C27H35F3N6O5 — CID 167481064

IUPAC(1R,2S,5S)-3-[(2S,3R)-3-(1-cyanocyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESC[C@@H](OC1(C#N)CC1)[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/C27H35F3N6O5/c1-13(41-26(12-32)6-7-26)18(34-23(40)27(28,29)30)22(39)36-11-16-17(25(16,4)5)19(36)21(38)33-15(10-31)8-14-9-24(2,3)35-20(14)37/h13-19H,6-9,11H2,1-5H3,(H,33,38)(H,34,40)(H,35,37)/t13-,14-,15+,16+,17+,18+,19+/m1/s1
InChIKeyDAPRLFQBKKWKRM-DLEIETQISA-N
MW580.61 g/mol
LogP1.29
Rot. Bonds9

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

(1R,2S,5S)-3-[(2S,3R)-3-(1-cyanocyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 167481064) has the molecular formula C27H35F3N6O5 and a molecular weight of 580.61 g/mol. Its IUPAC name is (1R,2S,5S)-3-[(2S,3R)-3-(1-cyanocyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,5S)-3-[(2S,3R)-3-(1-cyanocyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID167481064
Molecular FormulaC27H35F3N6O5
Molecular Weight580.61 g/mol
Exact Mass580.26
IUPAC Name(1R,2S,5S)-3-[(2S,3R)-3-(1-cyanocyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESC[C@@H](OC1(C#N)CC1)[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/C27H35F3N6O5/c1-13(41-26(12-32)6-7-26)18(34-23(40)27(28,29)30)22(39)36-11-16-17(25(16,4)5)19(36)21(38)33-15(10-31)8-14-9-24(2,3)35-20(14)37/h13-19H,6-9,11H2,1-5H3,(H,33,38)(H,34,40)(H,35,37)/t13-,14-,15+,16+,17+,18+,19+/m1/s1
InChIKeyDAPRLFQBKKWKRM-DLEIETQISA-N
XLogP1.29
TPSA164.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.61
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (1R,2S,5S)-3-[(2S,3R)-3-(1-cyanocyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-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)-3-[(2S,3R)-3-(1-cyanocyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The IUPAC name of (1R,2S,5S)-3-[(2S,3R)-3-(1-cyanocyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 167481064) is (1R,2S,5S)-3-[(2S,3R)-3-(1-cyanocyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.
What is the SMILES notation for (1R,2S,5S)-3-[(2S,3R)-3-(1-cyanocyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The canonical SMILES for (1R,2S,5S)-3-[(2S,3R)-3-(1-cyanocyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is C[C@@H](OC1(C#N)CC1)[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)-3-[(2S,3R)-3-(1-cyanocyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is DAPRLFQBKKWKRM-DLEIETQISA-N. The full InChI is InChI=1S/C27H35F3N6O5/c1-13(41-26(12-32)6-7-26)18(34-23(40)27(28,29)30)22(39)36-11-16-17(25(16,4)5)19(36)21(38)33-15(10-31)8-14-9-24(2,3)35-20(14)37/h13-19H,6-9,11H2,1-5H3,(H,33,38)(H,34,40)(H,35,37)/t13-,14-,15+,16+,17+,18+,19+/m1/s1.
What are the key properties of (1R,2S,5S)-3-[(2S,3R)-3-(1-cyanocyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
(1R,2S,5S)-3-[(2S,3R)-3-(1-cyanocyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 580.61 g/mol, XLogP of 1.29, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-3-[(2S,3R)-3-(1-cyanocyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 167481064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).