(2R)-2-[3-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]-N,N'-dibenzylpentanediamide;2,2,2-trifluoroacetic acid

C52H60F5N7O8 — CID 146257652

About (2R)-2-[3-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]-N,N'-dibenzylpentanediamide;2,2,2-trifluoroacetic acid

(2R)-2-[3-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]-N,N'-dibenzylpentanediamide;2,2,2-trifluoroacetic acid (PubChem CID 146257652) has the molecular formula C52H60F5N7O8 and a molecular weight of 1006.08 g/mol. Its IUPAC name is (2R)-2-[3-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]-N,N'-dibenzylpentanediamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2R)-2-[3-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]-N,N'-dibenzylpentanediamide;2,2,2-trifluoroacetic acid
• PubChem CID: 146257652
• Molecular Formula: C52H60F5N7O8
• Molecular Weight: 1006.08 g/mol
• Exact Mass: 1005.44
• IUPAC Name: (2R)-2-[3-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]-N,N'-dibenzylpentanediamide;2,2,2-trifluoroacetic acid
• SMILES: CC(C)(C)[C@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CC[C@H](N)C(=O)NCCC(=O)N[C@H](CCC(=O)NCc1ccccc1)C(=O)NCc1ccccc1)C(=O)CO.O=C(O)C(F)(F)F
• InChI: InChI=1S/C50H59F2N7O6.C2HF3O2/c1-50(2,3)47(43-27-37(39-28-38(51)19-20-40(39)52)32-58(43)31-36-17-11-6-12-18-36)59(46(63)33-60)26-24-41(53)48(64)54-25-23-45(62)57-42(49(65)56-30-35-15-9-5-10-16-35)21-22-44(61)55-29-34-13-7-4-8-14-34;3-2(4,5)1(6)7/h4-20,27-28,32,41-42,47,60H,21-26,29-31,33,53H2,1-3H3,(H,54,64)(H,55,61)(H,56,65)(H,57,62);(H,6,7)/t41-,42+,47-;/m0./s1
• InChIKey: QUZZWWSSFYYREG-PWUDJUJDSA-N
• XLogP: 6.14
• TPSA: 225.19 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 22
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1006.08
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]-N,N'-dibenzylpentanediamide;2,2,2-trifluoroacetic acid?

The IUPAC name of (2R)-2-[3-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]-N,N'-dibenzylpentanediamide;2,2,2-trifluoroacetic acid (CID 146257652) is (2R)-2-[3-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]-N,N'-dibenzylpentanediamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (2R)-2-[3-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]-N,N'-dibenzylpentanediamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for (2R)-2-[3-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]-N,N'-dibenzylpentanediamide;2,2,2-trifluoroacetic acid is CC(C)(C)[C@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CC[C@H](N)C(=O)NCCC(=O)N[C@H](CCC(=O)NCc1ccccc1)C(=O)NCc1ccccc1)C(=O)CO.O=C(O)C(F)(F)F.

What is the InChIKey of (2R)-2-[3-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]-N,N'-dibenzylpentanediamide;2,2,2-trifluoroacetic acid?

The InChIKey is QUZZWWSSFYYREG-PWUDJUJDSA-N. The full InChI is InChI=1S/C50H59F2N7O6.C2HF3O2/c1-50(2,3)47(43-27-37(39-28-38(51)19-20-40(39)52)32-58(43)31-36-17-11-6-12-18-36)59(46(63)33-60)26-24-41(53)48(64)54-25-23-45(62)57-42(49(65)56-30-35-15-9-5-10-16-35)21-22-44(61)55-29-34-13-7-4-8-14-34;3-2(4,5)1(6)7/h4-20,27-28,32,41-42,47,60H,21-26,29-31,33,53H2,1-3H3,(H,54,64)(H,55,61)(H,56,65)(H,57,62);(H,6,7)/t41-,42+,47-;/m0./s1.

What are the key properties of (2R)-2-[3-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]-N,N'-dibenzylpentanediamide;2,2,2-trifluoroacetic acid?

(2R)-2-[3-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]-N,N'-dibenzylpentanediamide;2,2,2-trifluoroacetic acid has a molecular weight of 1006.08 g/mol, XLogP of 6.14, 22 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[3-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]-N,N'-dibenzylpentanediamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146257652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).