(2S)-4-amino-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]-4-oxobutanoic acid

C35H44F2N6O7 — CID 135177403

About (2S)-4-amino-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]-4-oxobutanoic acid

(2S)-4-amino-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]-4-oxobutanoic acid (PubChem CID 135177403) has the molecular formula C35H44F2N6O7 and a molecular weight of 698.77 g/mol. Its IUPAC name is (2S)-4-amino-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]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (2S)-4-amino-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]-4-oxobutanoic acid
• PubChem CID: 135177403
• Molecular Formula: C35H44F2N6O7
• Molecular Weight: 698.77 g/mol
• Exact Mass: 698.32
• IUPAC Name: (2S)-4-amino-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]-4-oxobutanoic acid
• SMILES: CC(C)(C)[C@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CC[C@H](N)C(=O)NCCC(=O)N[C@@H](CC(N)=O)C(=O)O)C(=O)CO
• InChI: InChI=1S/C35H44F2N6O7/c1-35(2,3)32(28-15-22(24-16-23(36)9-10-25(24)37)19-42(28)18-21-7-5-4-6-8-21)43(31(47)20-44)14-12-26(38)33(48)40-13-11-30(46)41-27(34(49)50)17-29(39)45/h4-10,15-16,19,26-27,32,44H,11-14,17-18,20,38H2,1-3H3,(H2,39,45)(H,40,48)(H,41,46)(H,49,50)/t26-,27-,32-/m0/s1
• InChIKey: PDHJNWAVGSKMJR-IUEKTVKYSA-N
• XLogP: 2.06
• TPSA: 210.08 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.77
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-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]-4-oxobutanoic acid?

The IUPAC name of (2S)-4-amino-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]-4-oxobutanoic acid (CID 135177403) is (2S)-4-amino-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]-4-oxobutanoic acid.

What is the SMILES notation for (2S)-4-amino-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]-4-oxobutanoic acid?

The canonical SMILES for (2S)-4-amino-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]-4-oxobutanoic acid is CC(C)(C)[C@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CC[C@H](N)C(=O)NCCC(=O)N[C@@H](CC(N)=O)C(=O)O)C(=O)CO.

What is the InChIKey of (2S)-4-amino-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]-4-oxobutanoic acid?

The InChIKey is PDHJNWAVGSKMJR-IUEKTVKYSA-N. The full InChI is InChI=1S/C35H44F2N6O7/c1-35(2,3)32(28-15-22(24-16-23(36)9-10-25(24)37)19-42(28)18-21-7-5-4-6-8-21)43(31(47)20-44)14-12-26(38)33(48)40-13-11-30(46)41-27(34(49)50)17-29(39)45/h4-10,15-16,19,26-27,32,44H,11-14,17-18,20,38H2,1-3H3,(H2,39,45)(H,40,48)(H,41,46)(H,49,50)/t26-,27-,32-/m0/s1.

What are the key properties of (2S)-4-amino-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]-4-oxobutanoic acid?

(2S)-4-amino-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]-4-oxobutanoic acid has a molecular weight of 698.77 g/mol, XLogP of 2.06, 17 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-amino-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]-4-oxobutanoic acid is sourced from PubChem (CID 135177403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).