(2R)-2-[[(2S)-4-[acetyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-aminobutanoyl]amino]-3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid

C39H43F5N6O9 — CID 175352383

About (2R)-2-[[(2S)-4-[acetyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-aminobutanoyl]amino]-3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid

(2R)-2-[[(2S)-4-[acetyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-aminobutanoyl]amino]-3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 175352383) has the molecular formula C39H43F5N6O9 and a molecular weight of 834.80 g/mol. Its IUPAC name is (2R)-2-[[(2S)-4-[acetyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-aminobutanoyl]amino]-3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2R)-2-[[(2S)-4-[acetyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-aminobutanoyl]amino]-3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 175352383
• Molecular Formula: C39H43F5N6O9
• Molecular Weight: 834.80 g/mol
• Exact Mass: 834.30
• IUPAC Name: (2R)-2-[[(2S)-4-[acetyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-aminobutanoyl]amino]-3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid
• SMILES: CC(=O)N(CC[C@H](N)C(=O)N[C@H](CNC(=O)CN1C(=O)C=CC1=O)C(=O)O)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C.O=C(O)C(F)(F)F
• InChI: InChI=1S/C37H42F2N6O7.C2HF3O2/c1-22(46)44(15-14-28(40)35(50)42-29(36(51)52)18-41-31(47)21-45-32(48)12-13-33(45)49)34(37(2,3)4)30-16-24(26-17-25(38)10-11-27(26)39)20-43(30)19-23-8-6-5-7-9-23;3-2(4,5)1(6)7/h5-13,16-17,20,28-29,34H,14-15,18-19,21,40H2,1-4H3,(H,41,47)(H,42,50)(H,51,52);(H,6,7)/t28-,29+,34-;/m0./s1
• InChIKey: YQKGXSKQGXDCNX-RFGXGMIJSA-N
• XLogP: 3.38
• TPSA: 221.44 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	834.80
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-4-[acetyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-aminobutanoyl]amino]-3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of (2R)-2-[[(2S)-4-[acetyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-aminobutanoyl]amino]-3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid (CID 175352383) is (2R)-2-[[(2S)-4-[acetyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-aminobutanoyl]amino]-3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (2R)-2-[[(2S)-4-[acetyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-aminobutanoyl]amino]-3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for (2R)-2-[[(2S)-4-[acetyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-aminobutanoyl]amino]-3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid is CC(=O)N(CC[C@H](N)C(=O)N[C@H](CNC(=O)CN1C(=O)C=CC1=O)C(=O)O)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C.O=C(O)C(F)(F)F.

What is the InChIKey of (2R)-2-[[(2S)-4-[acetyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-aminobutanoyl]amino]-3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is YQKGXSKQGXDCNX-RFGXGMIJSA-N. The full InChI is InChI=1S/C37H42F2N6O7.C2HF3O2/c1-22(46)44(15-14-28(40)35(50)42-29(36(51)52)18-41-31(47)21-45-32(48)12-13-33(45)49)34(37(2,3)4)30-16-24(26-17-25(38)10-11-27(26)39)20-43(30)19-23-8-6-5-7-9-23;3-2(4,5)1(6)7/h5-13,16-17,20,28-29,34H,14-15,18-19,21,40H2,1-4H3,(H,41,47)(H,42,50)(H,51,52);(H,6,7)/t28-,29+,34-;/m0./s1.

What are the key properties of (2R)-2-[[(2S)-4-[acetyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-aminobutanoyl]amino]-3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid?

(2R)-2-[[(2S)-4-[acetyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-aminobutanoyl]amino]-3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 834.80 g/mol, XLogP of 3.38, 15 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(2S)-4-[acetyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-aminobutanoyl]amino]-3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175352383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).