1-[2-amino-5-(2-azabicyclo[3.1.0]hexan-2-yl)-5-oxopentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide

C24H30F3N7O3 — CID 139553960

About 1-[2-amino-5-(2-azabicyclo[3.1.0]hexan-2-yl)-5-oxopentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide

1-[2-amino-5-(2-azabicyclo[3.1.0]hexan-2-yl)-5-oxopentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide (PubChem CID 139553960) has the molecular formula C24H30F3N7O3 and a molecular weight of 521.54 g/mol. Its IUPAC name is 1-[2-amino-5-(2-azabicyclo[3.1.0]hexan-2-yl)-5-oxopentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[2-amino-5-(2-azabicyclo[3.1.0]hexan-2-yl)-5-oxopentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide
• PubChem CID: 139553960
• Molecular Formula: C24H30F3N7O3
• Molecular Weight: 521.54 g/mol
• Exact Mass: 521.24
• IUPAC Name: 1-[2-amino-5-(2-azabicyclo[3.1.0]hexan-2-yl)-5-oxopentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide
• SMILES: Cn1nnc2cc(CNC(=O)C3CC(C(F)(F)F)CN3C(=O)C(N)CCC(=O)N3CCC4CC43)ccc21
• InChI: InChI=1S/C24H30F3N7O3/c1-32-18-4-2-13(8-17(18)30-31-32)11-29-22(36)20-10-15(24(25,26)27)12-34(20)23(37)16(28)3-5-21(35)33-7-6-14-9-19(14)33/h2,4,8,14-16,19-20H,3,5-7,9-12,28H2,1H3,(H,29,36)
• InChIKey: AKJYTJLFWZMCRP-UHFFFAOYSA-N
• XLogP: 1.09
• TPSA: 126.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.54
LogP ≤ 5	1.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-5-(2-azabicyclo[3.1.0]hexan-2-yl)-5-oxopentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide?

The IUPAC name of 1-[2-amino-5-(2-azabicyclo[3.1.0]hexan-2-yl)-5-oxopentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide (CID 139553960) is 1-[2-amino-5-(2-azabicyclo[3.1.0]hexan-2-yl)-5-oxopentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[2-amino-5-(2-azabicyclo[3.1.0]hexan-2-yl)-5-oxopentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide?

The canonical SMILES for 1-[2-amino-5-(2-azabicyclo[3.1.0]hexan-2-yl)-5-oxopentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide is Cn1nnc2cc(CNC(=O)C3CC(C(F)(F)F)CN3C(=O)C(N)CCC(=O)N3CCC4CC43)ccc21.

What is the InChIKey of 1-[2-amino-5-(2-azabicyclo[3.1.0]hexan-2-yl)-5-oxopentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide?

The InChIKey is AKJYTJLFWZMCRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F3N7O3/c1-32-18-4-2-13(8-17(18)30-31-32)11-29-22(36)20-10-15(24(25,26)27)12-34(20)23(37)16(28)3-5-21(35)33-7-6-14-9-19(14)33/h2,4,8,14-16,19-20H,3,5-7,9-12,28H2,1H3,(H,29,36).

What are the key properties of 1-[2-amino-5-(2-azabicyclo[3.1.0]hexan-2-yl)-5-oxopentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide?

1-[2-amino-5-(2-azabicyclo[3.1.0]hexan-2-yl)-5-oxopentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide has a molecular weight of 521.54 g/mol, XLogP of 1.09, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-amino-5-(2-azabicyclo[3.1.0]hexan-2-yl)-5-oxopentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 139553960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).