2-amino-N-[(2R)-3-(1-benzothiophen-3-yl)-1-oxo-1-[[1-(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl)imidazol-4-yl]amino]propan-2-yl]-2-methylbutanamide;bis(2,2,2-trifluoroacetic acid)

C35H38F6N6O7S — CID 159953005

About 2-amino-N-[(2R)-3-(1-benzothiophen-3-yl)-1-oxo-1-[[1-(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl)imidazol-4-yl]amino]propan-2-yl]-2-methylbutanamide;bis(2,2,2-trifluoroacetic acid)

2-amino-N-[(2R)-3-(1-benzothiophen-3-yl)-1-oxo-1-[[1-(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl)imidazol-4-yl]amino]propan-2-yl]-2-methylbutanamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 159953005) has the molecular formula C35H38F6N6O7S and a molecular weight of 800.78 g/mol. Its IUPAC name is 2-amino-N-[(2R)-3-(1-benzothiophen-3-yl)-1-oxo-1-[[1-(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl)imidazol-4-yl]amino]propan-2-yl]-2-methylbutanamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-amino-N-[(2R)-3-(1-benzothiophen-3-yl)-1-oxo-1-[[1-(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl)imidazol-4-yl]amino]propan-2-yl]-2-methylbutanamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 159953005
• Molecular Formula: C35H38F6N6O7S
• Molecular Weight: 800.78 g/mol
• Exact Mass: 800.24
• IUPAC Name: 2-amino-N-[(2R)-3-(1-benzothiophen-3-yl)-1-oxo-1-[[1-(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl)imidazol-4-yl]amino]propan-2-yl]-2-methylbutanamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: CCC(C)(N)C(=O)N[C@H](Cc1csc2ccccc12)C(=O)Nc1cn(C(C(=O)N2CCCC2)c2ccccc2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C31H36N6O3S.2C2HF3O2/c1-3-31(2,32)30(40)34-24(17-22-19-41-25-14-8-7-13-23(22)25)28(38)35-26-18-37(20-33-26)27(21-11-5-4-6-12-21)29(39)36-15-9-10-16-36;2*3-2(4,5)1(6)7/h4-8,11-14,18-20,24,27H,3,9-10,15-17,32H2,1-2H3,(H,34,40)(H,35,38);2*(H,6,7)/t24-,27?,31?;;/m1../s1
• InChIKey: IMOQONBJMNDLRR-UHCBJJKGSA-N
• XLogP: 5.37
• TPSA: 196.95 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.78
LogP ≤ 5	5.37
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-oxo-1-[[1-(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl)imidazol-4-yl]amino]propan-2-yl]-2-methylbutanamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 2-amino-N-[(2R)-3-(1-benzothiophen-3-yl)-1-oxo-1-[[1-(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl)imidazol-4-yl]amino]propan-2-yl]-2-methylbutanamide;bis(2,2,2-trifluoroacetic acid) (CID 159953005) is 2-amino-N-[(2R)-3-(1-benzothiophen-3-yl)-1-oxo-1-[[1-(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl)imidazol-4-yl]amino]propan-2-yl]-2-methylbutanamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 2-amino-N-[(2R)-3-(1-benzothiophen-3-yl)-1-oxo-1-[[1-(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl)imidazol-4-yl]amino]propan-2-yl]-2-methylbutanamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 2-amino-N-[(2R)-3-(1-benzothiophen-3-yl)-1-oxo-1-[[1-(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl)imidazol-4-yl]amino]propan-2-yl]-2-methylbutanamide;bis(2,2,2-trifluoroacetic acid) is CCC(C)(N)C(=O)N[C@H](Cc1csc2ccccc12)C(=O)Nc1cn(C(C(=O)N2CCCC2)c2ccccc2)cn1.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-oxo-1-[[1-(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl)imidazol-4-yl]amino]propan-2-yl]-2-methylbutanamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is IMOQONBJMNDLRR-UHCBJJKGSA-N. The full InChI is InChI=1S/C31H36N6O3S.2C2HF3O2/c1-3-31(2,32)30(40)34-24(17-22-19-41-25-14-8-7-13-23(22)25)28(38)35-26-18-37(20-33-26)27(21-11-5-4-6-12-21)29(39)36-15-9-10-16-36;2*3-2(4,5)1(6)7/h4-8,11-14,18-20,24,27H,3,9-10,15-17,32H2,1-2H3,(H,34,40)(H,35,38);2*(H,6,7)/t24-,27?,31?;;/m1../s1.

What are the key properties of 2-amino-N-[(2R)-3-(1-benzothiophen-3-yl)-1-oxo-1-[[1-(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl)imidazol-4-yl]amino]propan-2-yl]-2-methylbutanamide;bis(2,2,2-trifluoroacetic acid)?

2-amino-N-[(2R)-3-(1-benzothiophen-3-yl)-1-oxo-1-[[1-(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl)imidazol-4-yl]amino]propan-2-yl]-2-methylbutanamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 800.78 g/mol, XLogP of 5.37, 10 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-oxo-1-[[1-(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl)imidazol-4-yl]amino]propan-2-yl]-2-methylbutanamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 159953005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).