(2R)-3-[3-[[3-(alumetan-1-yl)-3-methylbutanoyl]amino]propanoylamino]-2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoic acid

C₄₂H₅₇AlF₂N₆O₇ — CID 152786732

About (2R)-3-[3-[[3-(alumetan-1-yl)-3-methylbutanoyl]amino]propanoylamino]-2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoic acid

(2R)-3-[3-[[3-(alumetan-1-yl)-3-methylbutanoyl]amino]propanoylamino]-2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoic acid (PubChem CID 152786732) has the molecular formula C₄₂H₅₇AlF₂N₆O₇ and a molecular weight of 822.93 g/mol. Its IUPAC name is (2R)-3-[3-[[3-(alumetan-1-yl)-3-methylbutanoyl]amino]propanoylamino]-2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2R)-3-[3-[[3-(alumetan-1-yl)-3-methylbutanoyl]amino]propanoylamino]-2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoic acid
• PubChem CID: 152786732
• Molecular Formula: C₄₂H₅₇AlF₂N₆O₇
• Molecular Weight: 822.93 g/mol
• Exact Mass: 822.41
• IUPAC Name: (2R)-3-[3-[[3-(alumetan-1-yl)-3-methylbutanoyl]amino]propanoylamino]-2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoic acid
• SMILES: CC(C)(C)[C@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CC[C@H](N)C(=O)N[C@H](CNC(=O)CCNC(=O)CC(C)(C)[Al]1CCC1)C(=O)O)C(=O)CO
• InChI: InChI=1S/C39H51F2N6O7.C3H6.Al/c1-24(2)17-34(50)43-15-13-33(49)44-20-31(38(53)54)45-37(52)30(42)14-16-47(35(51)23-48)36(39(3,4)5)32-18-26(28-19-27(40)11-12-29(28)41)22-46(32)21-25-9-7-6-8-10-25;1-3-2;/h6-12,18-19,22,30-31,36,48H,13-17,20-21,23,42H2,1-5H3,(H,43,50)(H,44,49)(H,45,52)(H,53,54);1-3H2;/t30-,31+,36-;;/m0../s1
• InChIKey: RYRPDKGXXXSBJK-OBTRYZADSA-N
• XLogP: 4.37
• TPSA: 196.09 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	822.93
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[3-[[3-(alumetan-1-yl)-3-methylbutanoyl]amino]propanoylamino]-2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoic acid?

The IUPAC name of (2R)-3-[3-[[3-(alumetan-1-yl)-3-methylbutanoyl]amino]propanoylamino]-2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoic acid (CID 152786732) is (2R)-3-[3-[[3-(alumetan-1-yl)-3-methylbutanoyl]amino]propanoylamino]-2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoic acid.

What is the SMILES notation for (2R)-3-[3-[[3-(alumetan-1-yl)-3-methylbutanoyl]amino]propanoylamino]-2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoic acid?

The canonical SMILES for (2R)-3-[3-[[3-(alumetan-1-yl)-3-methylbutanoyl]amino]propanoylamino]-2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoic acid is CC(C)(C)[C@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CC[C@H](N)C(=O)N[C@H](CNC(=O)CCNC(=O)CC(C)(C)[Al]1CCC1)C(=O)O)C(=O)CO.

What is the InChIKey of (2R)-3-[3-[[3-(alumetan-1-yl)-3-methylbutanoyl]amino]propanoylamino]-2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoic acid?

The InChIKey is RYRPDKGXXXSBJK-OBTRYZADSA-N. The full InChI is InChI=1S/C39H51F2N6O7.C3H6.Al/c1-24(2)17-34(50)43-15-13-33(49)44-20-31(38(53)54)45-37(52)30(42)14-16-47(35(51)23-48)36(39(3,4)5)32-18-26(28-19-27(40)11-12-29(28)41)22-46(32)21-25-9-7-6-8-10-25;1-3-2;/h6-12,18-19,22,30-31,36,48H,13-17,20-21,23,42H2,1-5H3,(H,43,50)(H,44,49)(H,45,52)(H,53,54);1-3H2;/t30-,31+,36-;;/m0../s1.

What are the key properties of (2R)-3-[3-[[3-(alumetan-1-yl)-3-methylbutanoyl]amino]propanoylamino]-2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoic acid?

(2R)-3-[3-[[3-(alumetan-1-yl)-3-methylbutanoyl]amino]propanoylamino]-2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoic acid has a molecular weight of 822.93 g/mol, XLogP of 4.37, 20 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-[3-[[3-(alumetan-1-yl)-3-methylbutanoyl]amino]propanoylamino]-2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoic acid is sourced from PubChem (CID 152786732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 152786732 — identifiers, structure, computed properties (public domain)

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