(1R,2S,3S,6R,7S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S)-2-(1-ethenylcyclobutyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide

C27H32F3N5O4 — CID 166466383

About (1R,2S,3S,6R,7S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S)-2-(1-ethenylcyclobutyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide

(1R,2S,3S,6R,7S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S)-2-(1-ethenylcyclobutyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide (PubChem CID 166466383) has the molecular formula C27H32F3N5O4 and a molecular weight of 547.58 g/mol. Its IUPAC name is (1R,2S,3S,6R,7S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S)-2-(1-ethenylcyclobutyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide.

Molecular Properties

• Compound Name: (1R,2S,3S,6R,7S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S)-2-(1-ethenylcyclobutyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide
• PubChem CID: 166466383
• Molecular Formula: C27H32F3N5O4
• Molecular Weight: 547.58 g/mol
• Exact Mass: 547.24
• IUPAC Name: (1R,2S,3S,6R,7S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S)-2-(1-ethenylcyclobutyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide
• SMILES: C=CC1([C@H](NC(=O)C(F)(F)F)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)N[C@H](C#N)C[C@@H]2CCNC2=O)[C@H]2C=C[C@@H]3C2)CCC1
• InChI: InChI=1S/C27H32F3N5O4/c1-2-26(7-3-8-26)21(34-25(39)27(28,29)30)24(38)35-13-18-14-4-5-15(10-14)19(18)20(35)23(37)33-17(12-31)11-16-6-9-32-22(16)36/h2,4-5,14-21H,1,3,6-11,13H2,(H,32,36)(H,33,37)(H,34,39)/t14-,15+,16+,17+,18-,19+,20+,21-/m1/s1
• InChIKey: XEDBPRNSLZYNHV-LROSQUFUSA-N
• XLogP: 1.57
• TPSA: 131.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.58
LogP ≤ 5	1.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,6R,7S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S)-2-(1-ethenylcyclobutyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide?

The IUPAC name of (1R,2S,3S,6R,7S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S)-2-(1-ethenylcyclobutyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide (CID 166466383) is (1R,2S,3S,6R,7S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S)-2-(1-ethenylcyclobutyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide.

What is the SMILES notation for (1R,2S,3S,6R,7S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S)-2-(1-ethenylcyclobutyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide?

The canonical SMILES for (1R,2S,3S,6R,7S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S)-2-(1-ethenylcyclobutyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide is C=CC1([C@H](NC(=O)C(F)(F)F)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)N[C@H](C#N)C[C@@H]2CCNC2=O)[C@H]2C=C[C@@H]3C2)CCC1.

What is the InChIKey of (1R,2S,3S,6R,7S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S)-2-(1-ethenylcyclobutyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide?

The InChIKey is XEDBPRNSLZYNHV-LROSQUFUSA-N. The full InChI is InChI=1S/C27H32F3N5O4/c1-2-26(7-3-8-26)21(34-25(39)27(28,29)30)24(38)35-13-18-14-4-5-15(10-14)19(18)20(35)23(37)33-17(12-31)11-16-6-9-32-22(16)36/h2,4-5,14-21H,1,3,6-11,13H2,(H,32,36)(H,33,37)(H,34,39)/t14-,15+,16+,17+,18-,19+,20+,21-/m1/s1.

What are the key properties of (1R,2S,3S,6R,7S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S)-2-(1-ethenylcyclobutyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide?

(1R,2S,3S,6R,7S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S)-2-(1-ethenylcyclobutyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide has a molecular weight of 547.58 g/mol, XLogP of 1.57, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,3S,6R,7S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S)-2-(1-ethenylcyclobutyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide is sourced from PubChem (CID 166466383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).