(2S)-N-[(1S)-1-aminoethyl]-5,6,6-trimethyl-3-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

C16H25F3N4O3 — CID 166157064

About (2S)-N-[(1S)-1-aminoethyl]-5,6,6-trimethyl-3-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

(2S)-N-[(1S)-1-aminoethyl]-5,6,6-trimethyl-3-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 166157064) has the molecular formula C16H25F3N4O3 and a molecular weight of 378.40 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-aminoethyl]-5,6,6-trimethyl-3-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(1S)-1-aminoethyl]-5,6,6-trimethyl-3-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 166157064
• Molecular Formula: C16H25F3N4O3
• Molecular Weight: 378.40 g/mol
• Exact Mass: 378.19
• IUPAC Name: (2S)-N-[(1S)-1-aminoethyl]-5,6,6-trimethyl-3-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: C[C@H](NC(=O)C(F)(F)F)C(=O)N1CC2(C)C([C@H]1C(=O)N[C@@H](C)N)C2(C)C
• InChI: InChI=1S/C16H25F3N4O3/c1-7(21-13(26)16(17,18)19)12(25)23-6-15(5)10(14(15,3)4)9(23)11(24)22-8(2)20/h7-10H,6,20H2,1-5H3,(H,21,26)(H,22,24)/t7-,8-,9-,10?,15?/m0/s1
• InChIKey: NPOPNIBTZNFGJK-LLUSTTABSA-N
• XLogP: 0.35
• TPSA: 104.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	378.40
LogP ≤ 5	0.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-aminoethyl]-5,6,6-trimethyl-3-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (2S)-N-[(1S)-1-aminoethyl]-5,6,6-trimethyl-3-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 166157064) is (2S)-N-[(1S)-1-aminoethyl]-5,6,6-trimethyl-3-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (2S)-N-[(1S)-1-aminoethyl]-5,6,6-trimethyl-3-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (2S)-N-[(1S)-1-aminoethyl]-5,6,6-trimethyl-3-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is C[C@H](NC(=O)C(F)(F)F)C(=O)N1CC2(C)C([C@H]1C(=O)N[C@@H](C)N)C2(C)C.

What is the InChIKey of (2S)-N-[(1S)-1-aminoethyl]-5,6,6-trimethyl-3-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is NPOPNIBTZNFGJK-LLUSTTABSA-N. The full InChI is InChI=1S/C16H25F3N4O3/c1-7(21-13(26)16(17,18)19)12(25)23-6-15(5)10(14(15,3)4)9(23)11(24)22-8(2)20/h7-10H,6,20H2,1-5H3,(H,21,26)(H,22,24)/t7-,8-,9-,10?,15?/m0/s1.

What are the key properties of (2S)-N-[(1S)-1-aminoethyl]-5,6,6-trimethyl-3-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(2S)-N-[(1S)-1-aminoethyl]-5,6,6-trimethyl-3-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 378.40 g/mol, XLogP of 0.35, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(1S)-1-aminoethyl]-5,6,6-trimethyl-3-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 166157064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).