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

C50H64F5N7O15 — CID 145215870

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

(2R)-2-[[2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-3-[3-[2-[2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 145215870) has the molecular formula C50H64F5N7O15 and a molecular weight of 1098.09 g/mol. Its IUPAC name is (2R)-2-[[2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-3-[3-[2-[2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2R)-2-[[2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-3-[3-[2-[2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 145215870
• Molecular Formula: C50H64F5N7O15
• Molecular Weight: 1098.09 g/mol
• Exact Mass: 1097.44
• IUPAC Name: (2R)-2-[[2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-3-[3-[2-[2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoic acid;2,2,2-trifluoroacetic acid
• SMILES: CC(C)(C)C(c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CCC(N)C(=O)N[C@H](CNC(=O)CCOCCOCCOCCOCCNC(=O)CN1C(=O)C=CC1=O)C(=O)O)C(=O)CO.O=C(O)C(F)(F)F
• InChI: InChI=1S/C48H63F2N7O13.C2HF3O2/c1-48(2,3)45(39-25-33(35-26-34(49)9-10-36(35)50)29-55(39)28-32-7-5-4-6-8-32)56(44(63)31-58)16-13-37(51)46(64)54-38(47(65)66)27-53-40(59)14-17-67-19-21-69-23-24-70-22-20-68-18-15-52-41(60)30-57-42(61)11-12-43(57)62;3-2(4,5)1(6)7/h4-12,25-26,29,37-38,45,58H,13-24,27-28,30-31,51H2,1-3H3,(H,52,60)(H,53,59)(H,54,64)(H,65,66);(H,6,7)/t37?,38-,45?;/m1./s1
• InChIKey: NBCCIVOLIMJNPM-YKOGXUSWSA-N
• XLogP: 1.92
• TPSA: 307.69 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 31
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1098.09
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2R)-2-[[2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-3-[3-[2-[2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoic acid;2,2,2-trifluoroacetic acid (CID 145215870) is (2R)-2-[[2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-3-[3-[2-[2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoic acid;2,2,2-trifluoroacetic acid.

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

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

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

The InChIKey is NBCCIVOLIMJNPM-YKOGXUSWSA-N. The full InChI is InChI=1S/C48H63F2N7O13.C2HF3O2/c1-48(2,3)45(39-25-33(35-26-34(49)9-10-36(35)50)29-55(39)28-32-7-5-4-6-8-32)56(44(63)31-58)16-13-37(51)46(64)54-38(47(65)66)27-53-40(59)14-17-67-19-21-69-23-24-70-22-20-68-18-15-52-41(60)30-57-42(61)11-12-43(57)62;3-2(4,5)1(6)7/h4-12,25-26,29,37-38,45,58H,13-24,27-28,30-31,51H2,1-3H3,(H,52,60)(H,53,59)(H,54,64)(H,65,66);(H,6,7)/t37?,38-,45?;/m1./s1.

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

(2R)-2-[[2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-3-[3-[2-[2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 1098.09 g/mol, XLogP of 1.92, 31 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-3-[3-[2-[2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 145215870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).