(2R)-2-amino-3-[1-[5-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-oxopentyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid;2,2,2-trifluoroacetic acid

C42H51F5N6O10S — CID 161191680

About (2R)-2-amino-3-[1-[5-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-oxopentyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid;2,2,2-trifluoroacetic acid

(2R)-2-amino-3-[1-[5-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-oxopentyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 161191680) has the molecular formula C42H51F5N6O10S and a molecular weight of 926.96 g/mol. Its IUPAC name is (2R)-2-amino-3-[1-[5-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-oxopentyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2R)-2-amino-3-[1-[5-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-oxopentyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 161191680
• Molecular Formula: C42H51F5N6O10S
• Molecular Weight: 926.96 g/mol
• Exact Mass: 926.33
• IUPAC Name: (2R)-2-amino-3-[1-[5-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-oxopentyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid;2,2,2-trifluoroacetic acid
• SMILES: CC(C)(C)[C@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CC[C@H](N)C(=O)NCCCC(=O)CN1C(=O)CC(SC[C@H](N)C(=O)O)C1=O)C(=O)CO.O=C(O)C(F)(F)F
• InChI: InChI=1S/C40H50F2N6O8S.C2HF3O2/c1-40(2,3)36(32-16-25(28-17-26(41)11-12-29(28)42)20-46(32)19-24-8-5-4-6-9-24)47(35(52)22-49)15-13-30(43)37(53)45-14-7-10-27(50)21-48-34(51)18-33(38(48)54)57-23-31(44)39(55)56;3-2(4,5)1(6)7/h4-6,8-9,11-12,16-17,20,30-31,33,36,49H,7,10,13-15,18-19,21-23,43-44H2,1-3H3,(H,45,53)(H,55,56);(H,6,7)/t30-,31-,33?,36-;/m0./s1
• InChIKey: LJGAXBJFXGKCML-ZYRGQVEVSA-N
• XLogP: 3.48
• TPSA: 255.66 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	926.96
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

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-amino-3-[1-[5-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-oxopentyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of (2R)-2-amino-3-[1-[5-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-oxopentyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid;2,2,2-trifluoroacetic acid (CID 161191680) is (2R)-2-amino-3-[1-[5-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-oxopentyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (2R)-2-amino-3-[1-[5-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-oxopentyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for (2R)-2-amino-3-[1-[5-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-oxopentyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid;2,2,2-trifluoroacetic acid is CC(C)(C)[C@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CC[C@H](N)C(=O)NCCCC(=O)CN1C(=O)CC(SC[C@H](N)C(=O)O)C1=O)C(=O)CO.O=C(O)C(F)(F)F.

What is the InChIKey of (2R)-2-amino-3-[1-[5-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-oxopentyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is LJGAXBJFXGKCML-ZYRGQVEVSA-N. The full InChI is InChI=1S/C40H50F2N6O8S.C2HF3O2/c1-40(2,3)36(32-16-25(28-17-26(41)11-12-29(28)42)20-46(32)19-24-8-5-4-6-9-24)47(35(52)22-49)15-13-30(43)37(53)45-14-7-10-27(50)21-48-34(51)18-33(38(48)54)57-23-31(44)39(55)56;3-2(4,5)1(6)7/h4-6,8-9,11-12,16-17,20,30-31,33,36,49H,7,10,13-15,18-19,21-23,43-44H2,1-3H3,(H,45,53)(H,55,56);(H,6,7)/t30-,31-,33?,36-;/m0./s1.

What are the key properties of (2R)-2-amino-3-[1-[5-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-oxopentyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid;2,2,2-trifluoroacetic acid?

(2R)-2-amino-3-[1-[5-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-oxopentyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 926.96 g/mol, XLogP of 3.48, 20 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-amino-3-[1-[5-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-oxopentyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 161191680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).