(2S)-4-amino-2-[[(1S)-3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-1-carboxypropyl]-[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoyl]amino]-4-oxobutanoic acid

C39H44F2N6O9 — CID 175290265

About (2S)-4-amino-2-[[(1S)-3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-1-carboxypropyl]-[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoyl]amino]-4-oxobutanoic acid

(2S)-4-amino-2-[[(1S)-3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-1-carboxypropyl]-[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoyl]amino]-4-oxobutanoic acid (PubChem CID 175290265) has the molecular formula C39H44F2N6O9 and a molecular weight of 778.81 g/mol. Its IUPAC name is (2S)-4-amino-2-[[(1S)-3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-1-carboxypropyl]-[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (2S)-4-amino-2-[[(1S)-3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-1-carboxypropyl]-[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoyl]amino]-4-oxobutanoic acid
• PubChem CID: 175290265
• Molecular Formula: C39H44F2N6O9
• Molecular Weight: 778.81 g/mol
• Exact Mass: 778.31
• IUPAC Name: (2S)-4-amino-2-[[(1S)-3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-1-carboxypropyl]-[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoyl]amino]-4-oxobutanoic acid
• SMILES: C[C@H](NC(=O)CN1C(=O)C=CC1=O)C(=O)N([C@@H](CCN[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C)C(=O)O)[C@@H](CC(N)=O)C(=O)O
• InChI: InChI=1S/C39H44F2N6O9/c1-22(44-32(49)21-46-33(50)12-13-34(46)51)36(52)47(30(38(55)56)18-31(42)48)28(37(53)54)14-15-43-35(39(2,3)4)29-16-24(26-17-25(40)10-11-27(26)41)20-45(29)19-23-8-6-5-7-9-23/h5-13,16-17,20,22,28,30,35,43H,14-15,18-19,21H2,1-4H3,(H2,42,48)(H,44,49)(H,53,54)(H,55,56)/t22-,28-,30-,35-/m0/s1
• InChIKey: BEOLTWSSIMXHAG-GYAKOBHMSA-N
• XLogP: 2.59
• TPSA: 221.44 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	778.81
LogP ≤ 5	2.59
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 (2S)-4-amino-2-[[(1S)-3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-1-carboxypropyl]-[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoyl]amino]-4-oxobutanoic acid?

The IUPAC name of (2S)-4-amino-2-[[(1S)-3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-1-carboxypropyl]-[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoyl]amino]-4-oxobutanoic acid (CID 175290265) is (2S)-4-amino-2-[[(1S)-3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-1-carboxypropyl]-[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoyl]amino]-4-oxobutanoic acid.

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

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

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

The InChIKey is BEOLTWSSIMXHAG-GYAKOBHMSA-N. The full InChI is InChI=1S/C39H44F2N6O9/c1-22(44-32(49)21-46-33(50)12-13-34(46)51)36(52)47(30(38(55)56)18-31(42)48)28(37(53)54)14-15-43-35(39(2,3)4)29-16-24(26-17-25(40)10-11-27(26)41)20-45(29)19-23-8-6-5-7-9-23/h5-13,16-17,20,22,28,30,35,43H,14-15,18-19,21H2,1-4H3,(H2,42,48)(H,44,49)(H,53,54)(H,55,56)/t22-,28-,30-,35-/m0/s1.

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

(2S)-4-amino-2-[[(1S)-3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-1-carboxypropyl]-[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoyl]amino]-4-oxobutanoic acid has a molecular weight of 778.81 g/mol, XLogP of 2.59, 18 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-amino-2-[[(1S)-3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-1-carboxypropyl]-[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 175290265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).