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

C24H34F3N5O5 — CID 167338922

IUPAC(1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-3-[(2S)-3-methoxy-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCOC(C)(C)[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]1CCCNC1=O)C2(C)C
InChIInChI=1S/C24H34F3N5O5/c1-22(2)14-11-32(20(35)17(23(3,4)37-5)31-21(36)24(25,26)27)16(15(14)22)19(34)30-13(10-28)9-12-7-6-8-29-18(12)33/h12-17H,6-9,11H2,1-5H3,(H,29,33)(H,30,34)(H,31,36)/t12-,13-,14-,15-,16-,17+/m0/s1
InChIKeyRCXCLJLJZJHJRA-KBCNZALWSA-N
MW529.56 g/mol
LogP0.87
Rot. Bonds8

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

(1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-3-[(2S)-3-methoxy-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 167338922) has the molecular formula C24H34F3N5O5 and a molecular weight of 529.56 g/mol. Its IUPAC name is (1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-3-[(2S)-3-methoxy-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-3-[(2S)-3-methoxy-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID167338922
Molecular FormulaC24H34F3N5O5
Molecular Weight529.56 g/mol
Exact Mass529.25
IUPAC Name(1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-3-[(2S)-3-methoxy-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCOC(C)(C)[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]1CCCNC1=O)C2(C)C
InChIInChI=1S/C24H34F3N5O5/c1-22(2)14-11-32(20(35)17(23(3,4)37-5)31-21(36)24(25,26)27)16(15(14)22)19(34)30-13(10-28)9-12-7-6-8-29-18(12)33/h12-17H,6-9,11H2,1-5H3,(H,29,33)(H,30,34)(H,31,36)/t12-,13-,14-,15-,16-,17+/m0/s1
InChIKeyRCXCLJLJZJHJRA-KBCNZALWSA-N
XLogP0.87
TPSA140.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.56
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-3-[(2S)-3-methoxy-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-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-[(3S)-2-oxopiperidin-3-yl]ethyl]-3-[(2S)-3-methoxy-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The IUPAC name of (1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-3-[(2S)-3-methoxy-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 167338922) is (1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-3-[(2S)-3-methoxy-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-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-[(3S)-2-oxopiperidin-3-yl]ethyl]-3-[(2S)-3-methoxy-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The canonical SMILES for (1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-3-[(2S)-3-methoxy-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is COC(C)(C)[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]1CCCNC1=O)C2(C)C.
What is the InChIKey of (1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-3-[(2S)-3-methoxy-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is RCXCLJLJZJHJRA-KBCNZALWSA-N. The full InChI is InChI=1S/C24H34F3N5O5/c1-22(2)14-11-32(20(35)17(23(3,4)37-5)31-21(36)24(25,26)27)16(15(14)22)19(34)30-13(10-28)9-12-7-6-8-29-18(12)33/h12-17H,6-9,11H2,1-5H3,(H,29,33)(H,30,34)(H,31,36)/t12-,13-,14-,15-,16-,17+/m0/s1.
What are the key properties of (1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-3-[(2S)-3-methoxy-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
(1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-3-[(2S)-3-methoxy-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 529.56 g/mol, XLogP of 0.87, 8 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-[(3S)-2-oxopiperidin-3-yl]ethyl]-3-[(2S)-3-methoxy-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 167338922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).