(1S,2S,3S,6R,7R)-N-[(2S)-1-amino-1-oxo-3-[(6R)-5-oxo-4-azaspiro[2.4]heptan-6-yl]propan-2-yl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]decane-3-carboxamide

C27H38F3N5O5 — CID 166466279

About (1S,2S,3S,6R,7R)-N-[(2S)-1-amino-1-oxo-3-[(6R)-5-oxo-4-azaspiro[2.4]heptan-6-yl]propan-2-yl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]decane-3-carboxamide

(1S,2S,3S,6R,7R)-N-[(2S)-1-amino-1-oxo-3-[(6R)-5-oxo-4-azaspiro[2.4]heptan-6-yl]propan-2-yl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]decane-3-carboxamide (PubChem CID 166466279) has the molecular formula C27H38F3N5O5 and a molecular weight of 569.63 g/mol. Its IUPAC name is (1S,2S,3S,6R,7R)-N-[(2S)-1-amino-1-oxo-3-[(6R)-5-oxo-4-azaspiro[2.4]heptan-6-yl]propan-2-yl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]decane-3-carboxamide.

Molecular Properties

• Compound Name: (1S,2S,3S,6R,7R)-N-[(2S)-1-amino-1-oxo-3-[(6R)-5-oxo-4-azaspiro[2.4]heptan-6-yl]propan-2-yl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]decane-3-carboxamide
• PubChem CID: 166466279
• Molecular Formula: C27H38F3N5O5
• Molecular Weight: 569.63 g/mol
• Exact Mass: 569.28
• IUPAC Name: (1S,2S,3S,6R,7R)-N-[(2S)-1-amino-1-oxo-3-[(6R)-5-oxo-4-azaspiro[2.4]heptan-6-yl]propan-2-yl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]decane-3-carboxamide
• SMILES: CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2[C@H]1C(=O)N[C@@H](C[C@@H]1CC2(CC2)NC1=O)C(N)=O
• InChI: InChI=1S/C27H38F3N5O5/c1-25(2,3)19(33-24(40)27(28,29)30)23(39)35-11-15-12-4-5-13(8-12)17(15)18(35)22(38)32-16(20(31)36)9-14-10-26(6-7-26)34-21(14)37/h12-19H,4-11H2,1-3H3,(H2,31,36)(H,32,38)(H,33,40)(H,34,37)/t12-,13+,14-,15-,16+,17+,18+,19-/m1/s1
• InChIKey: CFDBQKNMYPUEFL-WGSOIVSCSA-N
• XLogP: 0.98
• TPSA: 150.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.63
LogP ≤ 5	0.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,6R,7R)-N-[(2S)-1-amino-1-oxo-3-[(6R)-5-oxo-4-azaspiro[2.4]heptan-6-yl]propan-2-yl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]decane-3-carboxamide?

The IUPAC name of (1S,2S,3S,6R,7R)-N-[(2S)-1-amino-1-oxo-3-[(6R)-5-oxo-4-azaspiro[2.4]heptan-6-yl]propan-2-yl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]decane-3-carboxamide (CID 166466279) is (1S,2S,3S,6R,7R)-N-[(2S)-1-amino-1-oxo-3-[(6R)-5-oxo-4-azaspiro[2.4]heptan-6-yl]propan-2-yl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]decane-3-carboxamide.

What is the SMILES notation for (1S,2S,3S,6R,7R)-N-[(2S)-1-amino-1-oxo-3-[(6R)-5-oxo-4-azaspiro[2.4]heptan-6-yl]propan-2-yl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]decane-3-carboxamide?

The canonical SMILES for (1S,2S,3S,6R,7R)-N-[(2S)-1-amino-1-oxo-3-[(6R)-5-oxo-4-azaspiro[2.4]heptan-6-yl]propan-2-yl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]decane-3-carboxamide is CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2[C@H]1C(=O)N[C@@H](C[C@@H]1CC2(CC2)NC1=O)C(N)=O.

What is the InChIKey of (1S,2S,3S,6R,7R)-N-[(2S)-1-amino-1-oxo-3-[(6R)-5-oxo-4-azaspiro[2.4]heptan-6-yl]propan-2-yl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]decane-3-carboxamide?

The InChIKey is CFDBQKNMYPUEFL-WGSOIVSCSA-N. The full InChI is InChI=1S/C27H38F3N5O5/c1-25(2,3)19(33-24(40)27(28,29)30)23(39)35-11-15-12-4-5-13(8-12)17(15)18(35)22(38)32-16(20(31)36)9-14-10-26(6-7-26)34-21(14)37/h12-19H,4-11H2,1-3H3,(H2,31,36)(H,32,38)(H,33,40)(H,34,37)/t12-,13+,14-,15-,16+,17+,18+,19-/m1/s1.

What are the key properties of (1S,2S,3S,6R,7R)-N-[(2S)-1-amino-1-oxo-3-[(6R)-5-oxo-4-azaspiro[2.4]heptan-6-yl]propan-2-yl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]decane-3-carboxamide?

(1S,2S,3S,6R,7R)-N-[(2S)-1-amino-1-oxo-3-[(6R)-5-oxo-4-azaspiro[2.4]heptan-6-yl]propan-2-yl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]decane-3-carboxamide has a molecular weight of 569.63 g/mol, XLogP of 0.98, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,3S,6R,7R)-N-[(2S)-1-amino-1-oxo-3-[(6R)-5-oxo-4-azaspiro[2.4]heptan-6-yl]propan-2-yl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]decane-3-carboxamide is sourced from PubChem (CID 166466279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).