(2S)-N-[(1S)-1-cyano-2-[(6R)-5-oxo-4-azaspiro[2.4]heptan-6-yl]ethyl]-6,6-dimethyl-3-[(2S,3R)-3-(1-methylcyclobutyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azatricyclo[3.1.1.01,5]heptane-2-carboxamide

C29H38F3N5O5 — CID 167481198

About (2S)-N-[(1S)-1-cyano-2-[(6R)-5-oxo-4-azaspiro[2.4]heptan-6-yl]ethyl]-6,6-dimethyl-3-[(2S,3R)-3-(1-methylcyclobutyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azatricyclo[3.1.1.01,5]heptane-2-carboxamide

(2S)-N-[(1S)-1-cyano-2-[(6R)-5-oxo-4-azaspiro[2.4]heptan-6-yl]ethyl]-6,6-dimethyl-3-[(2S,3R)-3-(1-methylcyclobutyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azatricyclo[3.1.1.01,5]heptane-2-carboxamide (PubChem CID 167481198) has the molecular formula C29H38F3N5O5 and a molecular weight of 593.65 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-cyano-2-[(6R)-5-oxo-4-azaspiro[2.4]heptan-6-yl]ethyl]-6,6-dimethyl-3-[(2S,3R)-3-(1-methylcyclobutyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azatricyclo[3.1.1.01,5]heptane-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(1S)-1-cyano-2-[(6R)-5-oxo-4-azaspiro[2.4]heptan-6-yl]ethyl]-6,6-dimethyl-3-[(2S,3R)-3-(1-methylcyclobutyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azatricyclo[3.1.1.01,5]heptane-2-carboxamide
• PubChem CID: 167481198
• Molecular Formula: C29H38F3N5O5
• Molecular Weight: 593.65 g/mol
• Exact Mass: 593.28
• IUPAC Name: (2S)-N-[(1S)-1-cyano-2-[(6R)-5-oxo-4-azaspiro[2.4]heptan-6-yl]ethyl]-6,6-dimethyl-3-[(2S,3R)-3-(1-methylcyclobutyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azatricyclo[3.1.1.01,5]heptane-2-carboxamide
• SMILES: C[C@@H](OC1(C)CCC1)[C@H](NC(=O)C(F)(F)F)C(=O)N1CC23CC2([C@H]1C(=O)N[C@H](C#N)C[C@@H]1CC2(CC2)NC1=O)C3(C)C
• InChI: InChI=1S/C29H38F3N5O5/c1-15(42-25(4)6-5-7-25)18(35-23(41)29(30,31)32)22(40)37-14-27-13-28(27,24(27,2)3)19(37)21(39)34-17(12-33)10-16-11-26(8-9-26)36-20(16)38/h15-19H,5-11,13-14H2,1-4H3,(H,34,39)(H,35,41)(H,36,38)/t15-,16-,17+,18+,19-,27?,28?/m1/s1
• InChIKey: IJRWKLYLCXTJEP-KDZSYNOTSA-N
• XLogP: 2.08
• TPSA: 140.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.65
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-cyano-2-[(6R)-5-oxo-4-azaspiro[2.4]heptan-6-yl]ethyl]-6,6-dimethyl-3-[(2S,3R)-3-(1-methylcyclobutyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azatricyclo[3.1.1.01,5]heptane-2-carboxamide?

The IUPAC name of (2S)-N-[(1S)-1-cyano-2-[(6R)-5-oxo-4-azaspiro[2.4]heptan-6-yl]ethyl]-6,6-dimethyl-3-[(2S,3R)-3-(1-methylcyclobutyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azatricyclo[3.1.1.01,5]heptane-2-carboxamide (CID 167481198) is (2S)-N-[(1S)-1-cyano-2-[(6R)-5-oxo-4-azaspiro[2.4]heptan-6-yl]ethyl]-6,6-dimethyl-3-[(2S,3R)-3-(1-methylcyclobutyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azatricyclo[3.1.1.01,5]heptane-2-carboxamide.

What is the SMILES notation for (2S)-N-[(1S)-1-cyano-2-[(6R)-5-oxo-4-azaspiro[2.4]heptan-6-yl]ethyl]-6,6-dimethyl-3-[(2S,3R)-3-(1-methylcyclobutyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azatricyclo[3.1.1.01,5]heptane-2-carboxamide?

The canonical SMILES for (2S)-N-[(1S)-1-cyano-2-[(6R)-5-oxo-4-azaspiro[2.4]heptan-6-yl]ethyl]-6,6-dimethyl-3-[(2S,3R)-3-(1-methylcyclobutyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azatricyclo[3.1.1.01,5]heptane-2-carboxamide is C[C@@H](OC1(C)CCC1)[C@H](NC(=O)C(F)(F)F)C(=O)N1CC23CC2([C@H]1C(=O)N[C@H](C#N)C[C@@H]1CC2(CC2)NC1=O)C3(C)C.

What is the InChIKey of (2S)-N-[(1S)-1-cyano-2-[(6R)-5-oxo-4-azaspiro[2.4]heptan-6-yl]ethyl]-6,6-dimethyl-3-[(2S,3R)-3-(1-methylcyclobutyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azatricyclo[3.1.1.01,5]heptane-2-carboxamide?

The InChIKey is IJRWKLYLCXTJEP-KDZSYNOTSA-N. The full InChI is InChI=1S/C29H38F3N5O5/c1-15(42-25(4)6-5-7-25)18(35-23(41)29(30,31)32)22(40)37-14-27-13-28(27,24(27,2)3)19(37)21(39)34-17(12-33)10-16-11-26(8-9-26)36-20(16)38/h15-19H,5-11,13-14H2,1-4H3,(H,34,39)(H,35,41)(H,36,38)/t15-,16-,17+,18+,19-,27?,28?/m1/s1.

What are the key properties of (2S)-N-[(1S)-1-cyano-2-[(6R)-5-oxo-4-azaspiro[2.4]heptan-6-yl]ethyl]-6,6-dimethyl-3-[(2S,3R)-3-(1-methylcyclobutyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azatricyclo[3.1.1.01,5]heptane-2-carboxamide?

(2S)-N-[(1S)-1-cyano-2-[(6R)-5-oxo-4-azaspiro[2.4]heptan-6-yl]ethyl]-6,6-dimethyl-3-[(2S,3R)-3-(1-methylcyclobutyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azatricyclo[3.1.1.01,5]heptane-2-carboxamide has a molecular weight of 593.65 g/mol, XLogP of 2.08, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(1S)-1-cyano-2-[(6R)-5-oxo-4-azaspiro[2.4]heptan-6-yl]ethyl]-6,6-dimethyl-3-[(2S,3R)-3-(1-methylcyclobutyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azatricyclo[3.1.1.01,5]heptane-2-carboxamide is sourced from PubChem (CID 167481198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).