(1R,2S,3S,6R,7S)-N-[(2S)-1-amino-1-oxo-3-[(2S)-3-oxo-1,4-oxazepan-2-yl]propan-2-yl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide

C26H36F3N5O6 — CID 167424860

About (1R,2S,3S,6R,7S)-N-[(2S)-1-amino-1-oxo-3-[(2S)-3-oxo-1,4-oxazepan-2-yl]propan-2-yl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide

(1R,2S,3S,6R,7S)-N-[(2S)-1-amino-1-oxo-3-[(2S)-3-oxo-1,4-oxazepan-2-yl]propan-2-yl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide (PubChem CID 167424860) has the molecular formula C26H36F3N5O6 and a molecular weight of 571.60 g/mol. Its IUPAC name is (1R,2S,3S,6R,7S)-N-[(2S)-1-amino-1-oxo-3-[(2S)-3-oxo-1,4-oxazepan-2-yl]propan-2-yl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide.

Molecular Properties

• Compound Name: (1R,2S,3S,6R,7S)-N-[(2S)-1-amino-1-oxo-3-[(2S)-3-oxo-1,4-oxazepan-2-yl]propan-2-yl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide
• PubChem CID: 167424860
• Molecular Formula: C26H36F3N5O6
• Molecular Weight: 571.60 g/mol
• Exact Mass: 571.26
• IUPAC Name: (1R,2S,3S,6R,7S)-N-[(2S)-1-amino-1-oxo-3-[(2S)-3-oxo-1,4-oxazepan-2-yl]propan-2-yl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide
• SMILES: CC(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[C@@H]1OCCCNC1=O)C(N)=O)[C@H]1C=C[C@@H]2C1
• InChI: InChI=1S/C26H36F3N5O6/c1-25(2,3)19(33-24(39)26(27,28)29)23(38)34-11-14-12-5-6-13(9-12)17(14)18(34)22(37)32-15(20(30)35)10-16-21(36)31-7-4-8-40-16/h5-6,12-19H,4,7-11H2,1-3H3,(H2,30,35)(H,31,36)(H,32,37)(H,33,39)/t12-,13+,14-,15+,16+,17+,18+,19-/m1/s1
• InChIKey: PPCYRNDTQOJGPJ-ACRKZRDJSA-N
• XLogP: -0.01
• TPSA: 159.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.60
LogP ≤ 5	-0.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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-[(2S)-1-amino-1-oxo-3-[(2S)-3-oxo-1,4-oxazepan-2-yl]propan-2-yl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide?

The IUPAC name of (1R,2S,3S,6R,7S)-N-[(2S)-1-amino-1-oxo-3-[(2S)-3-oxo-1,4-oxazepan-2-yl]propan-2-yl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide (CID 167424860) is (1R,2S,3S,6R,7S)-N-[(2S)-1-amino-1-oxo-3-[(2S)-3-oxo-1,4-oxazepan-2-yl]propan-2-yl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide.

What is the SMILES notation for (1R,2S,3S,6R,7S)-N-[(2S)-1-amino-1-oxo-3-[(2S)-3-oxo-1,4-oxazepan-2-yl]propan-2-yl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide?

The canonical SMILES for (1R,2S,3S,6R,7S)-N-[(2S)-1-amino-1-oxo-3-[(2S)-3-oxo-1,4-oxazepan-2-yl]propan-2-yl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide is CC(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[C@@H]1OCCCNC1=O)C(N)=O)[C@H]1C=C[C@@H]2C1.

What is the InChIKey of (1R,2S,3S,6R,7S)-N-[(2S)-1-amino-1-oxo-3-[(2S)-3-oxo-1,4-oxazepan-2-yl]propan-2-yl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide?

The InChIKey is PPCYRNDTQOJGPJ-ACRKZRDJSA-N. The full InChI is InChI=1S/C26H36F3N5O6/c1-25(2,3)19(33-24(39)26(27,28)29)23(38)34-11-14-12-5-6-13(9-12)17(14)18(34)22(37)32-15(20(30)35)10-16-21(36)31-7-4-8-40-16/h5-6,12-19H,4,7-11H2,1-3H3,(H2,30,35)(H,31,36)(H,32,37)(H,33,39)/t12-,13+,14-,15+,16+,17+,18+,19-/m1/s1.

What are the key properties of (1R,2S,3S,6R,7S)-N-[(2S)-1-amino-1-oxo-3-[(2S)-3-oxo-1,4-oxazepan-2-yl]propan-2-yl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide?

(1R,2S,3S,6R,7S)-N-[(2S)-1-amino-1-oxo-3-[(2S)-3-oxo-1,4-oxazepan-2-yl]propan-2-yl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide has a molecular weight of 571.60 g/mol, XLogP of -0.01, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,3S,6R,7S)-N-[(2S)-1-amino-1-oxo-3-[(2S)-3-oxo-1,4-oxazepan-2-yl]propan-2-yl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide is sourced from PubChem (CID 167424860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).