(2S)-2-amino-N-[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-[[5-(2,5-dioxopyrrol-1-yl)-4-oxopentyl]amino]-1-oxobutan-2-yl]butanediamide;2,2,2-trifluoroacetic acid

C43H50F5N7O10 — CID 159763552

About (2S)-2-amino-N-[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-[[5-(2,5-dioxopyrrol-1-yl)-4-oxopentyl]amino]-1-oxobutan-2-yl]butanediamide;2,2,2-trifluoroacetic acid

(2S)-2-amino-N-[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-[[5-(2,5-dioxopyrrol-1-yl)-4-oxopentyl]amino]-1-oxobutan-2-yl]butanediamide;2,2,2-trifluoroacetic acid (PubChem CID 159763552) has the molecular formula C43H50F5N7O10 and a molecular weight of 919.90 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-[[5-(2,5-dioxopyrrol-1-yl)-4-oxopentyl]amino]-1-oxobutan-2-yl]butanediamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-N-[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-[[5-(2,5-dioxopyrrol-1-yl)-4-oxopentyl]amino]-1-oxobutan-2-yl]butanediamide;2,2,2-trifluoroacetic acid
• PubChem CID: 159763552
• Molecular Formula: C43H50F5N7O10
• Molecular Weight: 919.90 g/mol
• Exact Mass: 919.35
• IUPAC Name: (2S)-2-amino-N-[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-[[5-(2,5-dioxopyrrol-1-yl)-4-oxopentyl]amino]-1-oxobutan-2-yl]butanediamide;2,2,2-trifluoroacetic acid
• SMILES: CC(C)(C)[C@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CC[C@H](NC(=O)[C@@H](N)CC(N)=O)C(=O)NCCCC(=O)CN1C(=O)C=CC1=O)C(=O)CO.O=C(O)C(F)(F)F
• InChI: InChI=1S/C41H49F2N7O8.C2HF3O2/c1-41(2,3)38(33-18-26(29-19-27(42)11-12-30(29)43)22-48(33)21-25-8-5-4-6-9-25)49(37(56)24-51)17-15-32(47-39(57)31(44)20-34(45)53)40(58)46-16-7-10-28(52)23-50-35(54)13-14-36(50)55;3-2(4,5)1(6)7/h4-6,8-9,11-14,18-19,22,31-32,38,51H,7,10,15-17,20-21,23-24,44H2,1-3H3,(H2,45,53)(H,46,58)(H,47,57);(H,6,7)/t31-,32-,38-;/m0./s1
• InChIKey: BEDPPPDTFVPUHR-HGZJFXJRSA-N
• XLogP: 2.49
• TPSA: 264.53 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	919.90
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

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 (2S)-2-amino-N-[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-[[5-(2,5-dioxopyrrol-1-yl)-4-oxopentyl]amino]-1-oxobutan-2-yl]butanediamide;2,2,2-trifluoroacetic acid?

The IUPAC name of (2S)-2-amino-N-[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-[[5-(2,5-dioxopyrrol-1-yl)-4-oxopentyl]amino]-1-oxobutan-2-yl]butanediamide;2,2,2-trifluoroacetic acid (CID 159763552) is (2S)-2-amino-N-[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-[[5-(2,5-dioxopyrrol-1-yl)-4-oxopentyl]amino]-1-oxobutan-2-yl]butanediamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (2S)-2-amino-N-[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-[[5-(2,5-dioxopyrrol-1-yl)-4-oxopentyl]amino]-1-oxobutan-2-yl]butanediamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for (2S)-2-amino-N-[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-[[5-(2,5-dioxopyrrol-1-yl)-4-oxopentyl]amino]-1-oxobutan-2-yl]butanediamide;2,2,2-trifluoroacetic acid is CC(C)(C)[C@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CC[C@H](NC(=O)[C@@H](N)CC(N)=O)C(=O)NCCCC(=O)CN1C(=O)C=CC1=O)C(=O)CO.O=C(O)C(F)(F)F.

What is the InChIKey of (2S)-2-amino-N-[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-[[5-(2,5-dioxopyrrol-1-yl)-4-oxopentyl]amino]-1-oxobutan-2-yl]butanediamide;2,2,2-trifluoroacetic acid?

The InChIKey is BEDPPPDTFVPUHR-HGZJFXJRSA-N. The full InChI is InChI=1S/C41H49F2N7O8.C2HF3O2/c1-41(2,3)38(33-18-26(29-19-27(42)11-12-30(29)43)22-48(33)21-25-8-5-4-6-9-25)49(37(56)24-51)17-15-32(47-39(57)31(44)20-34(45)53)40(58)46-16-7-10-28(52)23-50-35(54)13-14-36(50)55;3-2(4,5)1(6)7/h4-6,8-9,11-14,18-19,22,31-32,38,51H,7,10,15-17,20-21,23-24,44H2,1-3H3,(H2,45,53)(H,46,58)(H,47,57);(H,6,7)/t31-,32-,38-;/m0./s1.

What are the key properties of (2S)-2-amino-N-[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-[[5-(2,5-dioxopyrrol-1-yl)-4-oxopentyl]amino]-1-oxobutan-2-yl]butanediamide;2,2,2-trifluoroacetic acid?

(2S)-2-amino-N-[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-[[5-(2,5-dioxopyrrol-1-yl)-4-oxopentyl]amino]-1-oxobutan-2-yl]butanediamide;2,2,2-trifluoroacetic acid has a molecular weight of 919.90 g/mol, XLogP of 2.49, 20 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-N-[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-[[5-(2,5-dioxopyrrol-1-yl)-4-oxopentyl]amino]-1-oxobutan-2-yl]butanediamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 159763552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).