2-amino-N-[(2R)-3-(1-benzothiophen-3-yl)-1-[[1-[2-(4-methylpiperidin-1-yl)-2-oxo-1-phenylethyl]imidazol-4-yl]amino]-1-oxopropan-2-yl]-2-methylpropanamide;bis(2,2,2-trifluoroacetic acid)

C36H40F6N6O7S — CID 20598872

About 2-amino-N-[(2R)-3-(1-benzothiophen-3-yl)-1-[[1-[2-(4-methylpiperidin-1-yl)-2-oxo-1-phenylethyl]imidazol-4-yl]amino]-1-oxopropan-2-yl]-2-methylpropanamide;bis(2,2,2-trifluoroacetic acid)

2-amino-N-[(2R)-3-(1-benzothiophen-3-yl)-1-[[1-[2-(4-methylpiperidin-1-yl)-2-oxo-1-phenylethyl]imidazol-4-yl]amino]-1-oxopropan-2-yl]-2-methylpropanamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 20598872) has the molecular formula C36H40F6N6O7S and a molecular weight of 814.81 g/mol. Its IUPAC name is 2-amino-N-[(2R)-3-(1-benzothiophen-3-yl)-1-[[1-[2-(4-methylpiperidin-1-yl)-2-oxo-1-phenylethyl]imidazol-4-yl]amino]-1-oxopropan-2-yl]-2-methylpropanamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-amino-N-[(2R)-3-(1-benzothiophen-3-yl)-1-[[1-[2-(4-methylpiperidin-1-yl)-2-oxo-1-phenylethyl]imidazol-4-yl]amino]-1-oxopropan-2-yl]-2-methylpropanamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 20598872
• Molecular Formula: C36H40F6N6O7S
• Molecular Weight: 814.81 g/mol
• Exact Mass: 814.26
• IUPAC Name: 2-amino-N-[(2R)-3-(1-benzothiophen-3-yl)-1-[[1-[2-(4-methylpiperidin-1-yl)-2-oxo-1-phenylethyl]imidazol-4-yl]amino]-1-oxopropan-2-yl]-2-methylpropanamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: CC1CCN(C(=O)C(c2ccccc2)n2cnc(NC(=O)[C@@H](Cc3csc4ccccc34)NC(=O)C(C)(C)N)c2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C32H38N6O3S.2C2HF3O2/c1-21-13-15-37(16-14-21)30(40)28(22-9-5-4-6-10-22)38-18-27(34-20-38)36-29(39)25(35-31(41)32(2,3)33)17-23-19-42-26-12-8-7-11-24(23)26;2*3-2(4,5)1(6)7/h4-12,18-21,25,28H,13-17,33H2,1-3H3,(H,35,41)(H,36,39);2*(H,6,7)/t25-,28?;;/m1../s1
• InChIKey: GKZCXPKYQLWYDB-MXZVBBPRSA-N
• XLogP: 5.62
• TPSA: 196.95 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	814.81
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(2R)-3-(1-benzothiophen-3-yl)-1-[[1-[2-(4-methylpiperidin-1-yl)-2-oxo-1-phenylethyl]imidazol-4-yl]amino]-1-oxopropan-2-yl]-2-methylpropanamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 2-amino-N-[(2R)-3-(1-benzothiophen-3-yl)-1-[[1-[2-(4-methylpiperidin-1-yl)-2-oxo-1-phenylethyl]imidazol-4-yl]amino]-1-oxopropan-2-yl]-2-methylpropanamide;bis(2,2,2-trifluoroacetic acid) (CID 20598872) is 2-amino-N-[(2R)-3-(1-benzothiophen-3-yl)-1-[[1-[2-(4-methylpiperidin-1-yl)-2-oxo-1-phenylethyl]imidazol-4-yl]amino]-1-oxopropan-2-yl]-2-methylpropanamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 2-amino-N-[(2R)-3-(1-benzothiophen-3-yl)-1-[[1-[2-(4-methylpiperidin-1-yl)-2-oxo-1-phenylethyl]imidazol-4-yl]amino]-1-oxopropan-2-yl]-2-methylpropanamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 2-amino-N-[(2R)-3-(1-benzothiophen-3-yl)-1-[[1-[2-(4-methylpiperidin-1-yl)-2-oxo-1-phenylethyl]imidazol-4-yl]amino]-1-oxopropan-2-yl]-2-methylpropanamide;bis(2,2,2-trifluoroacetic acid) is CC1CCN(C(=O)C(c2ccccc2)n2cnc(NC(=O)[C@@H](Cc3csc4ccccc34)NC(=O)C(C)(C)N)c2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 2-amino-N-[(2R)-3-(1-benzothiophen-3-yl)-1-[[1-[2-(4-methylpiperidin-1-yl)-2-oxo-1-phenylethyl]imidazol-4-yl]amino]-1-oxopropan-2-yl]-2-methylpropanamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is GKZCXPKYQLWYDB-MXZVBBPRSA-N. The full InChI is InChI=1S/C32H38N6O3S.2C2HF3O2/c1-21-13-15-37(16-14-21)30(40)28(22-9-5-4-6-10-22)38-18-27(34-20-38)36-29(39)25(35-31(41)32(2,3)33)17-23-19-42-26-12-8-7-11-24(23)26;2*3-2(4,5)1(6)7/h4-12,18-21,25,28H,13-17,33H2,1-3H3,(H,35,41)(H,36,39);2*(H,6,7)/t25-,28?;;/m1../s1.

What are the key properties of 2-amino-N-[(2R)-3-(1-benzothiophen-3-yl)-1-[[1-[2-(4-methylpiperidin-1-yl)-2-oxo-1-phenylethyl]imidazol-4-yl]amino]-1-oxopropan-2-yl]-2-methylpropanamide;bis(2,2,2-trifluoroacetic acid)?

2-amino-N-[(2R)-3-(1-benzothiophen-3-yl)-1-[[1-[2-(4-methylpiperidin-1-yl)-2-oxo-1-phenylethyl]imidazol-4-yl]amino]-1-oxopropan-2-yl]-2-methylpropanamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 814.81 g/mol, XLogP of 5.62, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[(2R)-3-(1-benzothiophen-3-yl)-1-[[1-[2-(4-methylpiperidin-1-yl)-2-oxo-1-phenylethyl]imidazol-4-yl]amino]-1-oxopropan-2-yl]-2-methylpropanamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 20598872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).