(2R)-2-[[(2S)-2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-3-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-hydroxypropanoyl]amino]propanoic acid;3,3,3-trifluoroprop-1-en-2-ol

C43H50F5N7O11 — CID 145373171

About (2R)-2-[[(2S)-2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-3-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-hydroxypropanoyl]amino]propanoic acid;3,3,3-trifluoroprop-1-en-2-ol

(2R)-2-[[(2S)-2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-3-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-hydroxypropanoyl]amino]propanoic acid;3,3,3-trifluoroprop-1-en-2-ol (PubChem CID 145373171) has the molecular formula C43H50F5N7O11 and a molecular weight of 935.90 g/mol. Its IUPAC name is (2R)-2-[[(2S)-2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-3-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-hydroxypropanoyl]amino]propanoic acid;3,3,3-trifluoroprop-1-en-2-ol.

Molecular Properties

• Compound Name: (2R)-2-[[(2S)-2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-3-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-hydroxypropanoyl]amino]propanoic acid;3,3,3-trifluoroprop-1-en-2-ol
• PubChem CID: 145373171
• Molecular Formula: C43H50F5N7O11
• Molecular Weight: 935.90 g/mol
• Exact Mass: 935.35
• IUPAC Name: (2R)-2-[[(2S)-2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-3-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-hydroxypropanoyl]amino]propanoic acid;3,3,3-trifluoroprop-1-en-2-ol
• SMILES: C=C(O)C(F)(F)F.CC(C)(C)C(c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CC[C@H](N)C(=O)N[C@H](CNC(=O)C(CO)NC(=O)CN1C(=O)C=CC1=O)C(=O)O)C(=O)CO
• InChI: InChI=1S/C40H47F2N7O10.C3H3F3O/c1-40(2,3)36(31-15-24(26-16-25(41)9-10-27(26)42)19-47(31)18-23-7-5-4-6-8-23)48(35(55)22-51)14-13-28(43)37(56)46-29(39(58)59)17-44-38(57)30(21-50)45-32(52)20-49-33(53)11-12-34(49)54;1-2(7)3(4,5)6/h4-12,15-16,19,28-30,36,50-51H,13-14,17-18,20-22,43H2,1-3H3,(H,44,57)(H,45,52)(H,46,56)(H,58,59);7H,1H2/t28-,29+,30?,36?;/m0./s1
• InChIKey: DNJHUCLMLLLJTD-KGSCFSTHSA-N
• XLogP: 1.82
• TPSA: 273.93 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	935.90
LogP ≤ 5	1.82
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2R)-2-[[(2S)-2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-3-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-hydroxypropanoyl]amino]propanoic acid;3,3,3-trifluoroprop-1-en-2-ol (CID 145373171) is (2R)-2-[[(2S)-2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-3-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-hydroxypropanoyl]amino]propanoic acid;3,3,3-trifluoroprop-1-en-2-ol.

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

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

What is the InChIKey of (2R)-2-[[(2S)-2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-3-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-hydroxypropanoyl]amino]propanoic acid;3,3,3-trifluoroprop-1-en-2-ol?

The InChIKey is DNJHUCLMLLLJTD-KGSCFSTHSA-N. The full InChI is InChI=1S/C40H47F2N7O10.C3H3F3O/c1-40(2,3)36(31-15-24(26-16-25(41)9-10-27(26)42)19-47(31)18-23-7-5-4-6-8-23)48(35(55)22-51)14-13-28(43)37(56)46-29(39(58)59)17-44-38(57)30(21-50)45-32(52)20-49-33(53)11-12-34(49)54;1-2(7)3(4,5)6/h4-12,15-16,19,28-30,36,50-51H,13-14,17-18,20-22,43H2,1-3H3,(H,44,57)(H,45,52)(H,46,56)(H,58,59);7H,1H2/t28-,29+,30?,36?;/m0./s1.

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

(2R)-2-[[(2S)-2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-3-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-hydroxypropanoyl]amino]propanoic acid;3,3,3-trifluoroprop-1-en-2-ol has a molecular weight of 935.90 g/mol, XLogP of 1.82, 19 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(2S)-2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-3-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-hydroxypropanoyl]amino]propanoic acid;3,3,3-trifluoroprop-1-en-2-ol is sourced from PubChem (CID 145373171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).