(1R,2S,5S)-N-[2-amino-1-(2-methyl-3-oxo-1H-pyrazol-4-yl)-2-oxoethyl]-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C22H31F3N6O5 — CID 170166376

About (1R,2S,5S)-N-[2-amino-1-(2-methyl-3-oxo-1H-pyrazol-4-yl)-2-oxoethyl]-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-N-[2-amino-1-(2-methyl-3-oxo-1H-pyrazol-4-yl)-2-oxoethyl]-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 170166376) has the molecular formula C22H31F3N6O5 and a molecular weight of 516.52 g/mol. Its IUPAC name is (1R,2S,5S)-N-[2-amino-1-(2-methyl-3-oxo-1H-pyrazol-4-yl)-2-oxoethyl]-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1R,2S,5S)-N-[2-amino-1-(2-methyl-3-oxo-1H-pyrazol-4-yl)-2-oxoethyl]-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 170166376
• Molecular Formula: C22H31F3N6O5
• Molecular Weight: 516.52 g/mol
• Exact Mass: 516.23
• IUPAC Name: (1R,2S,5S)-N-[2-amino-1-(2-methyl-3-oxo-1H-pyrazol-4-yl)-2-oxoethyl]-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: Cn1[nH]cc(C(NC(=O)[C@@H]2[C@@H]3[C@H](CN2C(=O)C(NC(=O)C(F)(F)F)C(C)(C)C)C3(C)C)C(N)=O)c1=O
• InChI: InChI=1S/C22H31F3N6O5/c1-20(2,3)14(29-19(36)22(23,24)25)18(35)31-8-10-11(21(10,4)5)13(31)16(33)28-12(15(26)32)9-7-27-30(6)17(9)34/h7,10-14,27H,8H2,1-6H3,(H2,26,32)(H,28,33)(H,29,36)/t10-,11-,12?,13-,14?/m0/s1
• InChIKey: IGSDGADJZDZOPF-YCQMLSDISA-N
• XLogP: -0.07
• TPSA: 159.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.52
LogP ≤ 5	-0.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-N-[2-amino-1-(2-methyl-3-oxo-1H-pyrazol-4-yl)-2-oxoethyl]-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1R,2S,5S)-N-[2-amino-1-(2-methyl-3-oxo-1H-pyrazol-4-yl)-2-oxoethyl]-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 170166376) is (1R,2S,5S)-N-[2-amino-1-(2-methyl-3-oxo-1H-pyrazol-4-yl)-2-oxoethyl]-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (1R,2S,5S)-N-[2-amino-1-(2-methyl-3-oxo-1H-pyrazol-4-yl)-2-oxoethyl]-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (1R,2S,5S)-N-[2-amino-1-(2-methyl-3-oxo-1H-pyrazol-4-yl)-2-oxoethyl]-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is Cn1[nH]cc(C(NC(=O)[C@@H]2[C@@H]3[C@H](CN2C(=O)C(NC(=O)C(F)(F)F)C(C)(C)C)C3(C)C)C(N)=O)c1=O.

What is the InChIKey of (1R,2S,5S)-N-[2-amino-1-(2-methyl-3-oxo-1H-pyrazol-4-yl)-2-oxoethyl]-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is IGSDGADJZDZOPF-YCQMLSDISA-N. The full InChI is InChI=1S/C22H31F3N6O5/c1-20(2,3)14(29-19(36)22(23,24)25)18(35)31-8-10-11(21(10,4)5)13(31)16(33)28-12(15(26)32)9-7-27-30(6)17(9)34/h7,10-14,27H,8H2,1-6H3,(H2,26,32)(H,28,33)(H,29,36)/t10-,11-,12?,13-,14?/m0/s1.

What are the key properties of (1R,2S,5S)-N-[2-amino-1-(2-methyl-3-oxo-1H-pyrazol-4-yl)-2-oxoethyl]-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(1R,2S,5S)-N-[2-amino-1-(2-methyl-3-oxo-1H-pyrazol-4-yl)-2-oxoethyl]-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 516.52 g/mol, XLogP of -0.07, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S)-N-[2-amino-1-(2-methyl-3-oxo-1H-pyrazol-4-yl)-2-oxoethyl]-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 170166376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).