(1R,4S,6R)-N-[(1S)-1-cyano-2-[(6S)-5-oxo-4-azaspiro[2.5]octan-6-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[4.1.0]heptane-4-carboxamide;molecular hydrogen

C25H38F3N5O4 — CID 167677667

About (1R,4S,6R)-N-[(1S)-1-cyano-2-[(6S)-5-oxo-4-azaspiro[2.5]octan-6-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[4.1.0]heptane-4-carboxamide;molecular hydrogen

(1R,4S,6R)-N-[(1S)-1-cyano-2-[(6S)-5-oxo-4-azaspiro[2.5]octan-6-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[4.1.0]heptane-4-carboxamide;molecular hydrogen (PubChem CID 167677667) has the molecular formula C25H38F3N5O4 and a molecular weight of 529.60 g/mol. Its IUPAC name is (1R,4S,6R)-N-[(1S)-1-cyano-2-[(6S)-5-oxo-4-azaspiro[2.5]octan-6-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[4.1.0]heptane-4-carboxamide;molecular hydrogen.

Molecular Properties

• Compound Name: (1R,4S,6R)-N-[(1S)-1-cyano-2-[(6S)-5-oxo-4-azaspiro[2.5]octan-6-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[4.1.0]heptane-4-carboxamide;molecular hydrogen
• PubChem CID: 167677667
• Molecular Formula: C25H38F3N5O4
• Molecular Weight: 529.60 g/mol
• Exact Mass: 529.29
• IUPAC Name: (1R,4S,6R)-N-[(1S)-1-cyano-2-[(6S)-5-oxo-4-azaspiro[2.5]octan-6-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[4.1.0]heptane-4-carboxamide;molecular hydrogen
• SMILES: CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@@H]2C[C@@H]2C[C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCC2(CC2)NC1=O.[H][H].[H][H]
• InChI: InChI=1S/C25H34F3N5O4.2H2/c1-23(2,3)18(31-22(37)25(26,27)28)21(36)33-12-15-8-14(15)10-17(33)20(35)30-16(11-29)9-13-4-5-24(6-7-24)32-19(13)34;;/h13-18H,4-10,12H2,1-3H3,(H,30,35)(H,31,37)(H,32,34);2*1H/t13-,14+,15-,16-,17-,18+;;/m0../s1
• InChIKey: VBERJPHYUBKZSJ-SMEVAUOQSA-N
• XLogP: 2.27
• TPSA: 131.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.60
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1R,4S,6R)-N-[(1S)-1-cyano-2-[(6S)-5-oxo-4-azaspiro[2.5]octan-6-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[4.1.0]heptane-4-carboxamide;molecular hydrogen?

The IUPAC name of (1R,4S,6R)-N-[(1S)-1-cyano-2-[(6S)-5-oxo-4-azaspiro[2.5]octan-6-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[4.1.0]heptane-4-carboxamide;molecular hydrogen (CID 167677667) is (1R,4S,6R)-N-[(1S)-1-cyano-2-[(6S)-5-oxo-4-azaspiro[2.5]octan-6-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[4.1.0]heptane-4-carboxamide;molecular hydrogen.

What is the SMILES notation for (1R,4S,6R)-N-[(1S)-1-cyano-2-[(6S)-5-oxo-4-azaspiro[2.5]octan-6-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[4.1.0]heptane-4-carboxamide;molecular hydrogen?

The canonical SMILES for (1R,4S,6R)-N-[(1S)-1-cyano-2-[(6S)-5-oxo-4-azaspiro[2.5]octan-6-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[4.1.0]heptane-4-carboxamide;molecular hydrogen is CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@@H]2C[C@@H]2C[C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCC2(CC2)NC1=O.[H][H].[H][H].

What is the InChIKey of (1R,4S,6R)-N-[(1S)-1-cyano-2-[(6S)-5-oxo-4-azaspiro[2.5]octan-6-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[4.1.0]heptane-4-carboxamide;molecular hydrogen?

The InChIKey is VBERJPHYUBKZSJ-SMEVAUOQSA-N. The full InChI is InChI=1S/C25H34F3N5O4.2H2/c1-23(2,3)18(31-22(37)25(26,27)28)21(36)33-12-15-8-14(15)10-17(33)20(35)30-16(11-29)9-13-4-5-24(6-7-24)32-19(13)34;;/h13-18H,4-10,12H2,1-3H3,(H,30,35)(H,31,37)(H,32,34);2*1H/t13-,14+,15-,16-,17-,18+;;/m0../s1.

What are the key properties of (1R,4S,6R)-N-[(1S)-1-cyano-2-[(6S)-5-oxo-4-azaspiro[2.5]octan-6-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[4.1.0]heptane-4-carboxamide;molecular hydrogen?

(1R,4S,6R)-N-[(1S)-1-cyano-2-[(6S)-5-oxo-4-azaspiro[2.5]octan-6-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[4.1.0]heptane-4-carboxamide;molecular hydrogen has a molecular weight of 529.60 g/mol, XLogP of 2.27, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,4S,6R)-N-[(1S)-1-cyano-2-[(6S)-5-oxo-4-azaspiro[2.5]octan-6-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[4.1.0]heptane-4-carboxamide;molecular hydrogen is sourced from PubChem (CID 167677667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).