(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-N-[4-[3-(2,5-dioxopyrrol-1-yl)phenyl]-4-oxobutyl]butanamide;2,2,2-trifluoroacetic acid

C44H46F5N5O8 — CID 162056496

About (2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-N-[4-[3-(2,5-dioxopyrrol-1-yl)phenyl]-4-oxobutyl]butanamide;2,2,2-trifluoroacetic acid

(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-N-[4-[3-(2,5-dioxopyrrol-1-yl)phenyl]-4-oxobutyl]butanamide;2,2,2-trifluoroacetic acid (PubChem CID 162056496) has the molecular formula C44H46F5N5O8 and a molecular weight of 867.87 g/mol. Its IUPAC name is (2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-N-[4-[3-(2,5-dioxopyrrol-1-yl)phenyl]-4-oxobutyl]butanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-N-[4-[3-(2,5-dioxopyrrol-1-yl)phenyl]-4-oxobutyl]butanamide;2,2,2-trifluoroacetic acid
• PubChem CID: 162056496
• Molecular Formula: C44H46F5N5O8
• Molecular Weight: 867.87 g/mol
• Exact Mass: 867.33
• IUPAC Name: (2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-N-[4-[3-(2,5-dioxopyrrol-1-yl)phenyl]-4-oxobutyl]butanamide;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)c1cccc(N2C(=O)C=CC2=O)c1)C(=O)CO.O=C(O)C(F)(F)F
• InChI: InChI=1S/C42H45F2N5O6.C2HF3O2/c1-42(2,3)40(35-22-29(32-23-30(43)14-15-33(32)44)25-47(35)24-27-9-5-4-6-10-27)48(39(54)26-50)20-18-34(45)41(55)46-19-8-13-36(51)28-11-7-12-31(21-28)49-37(52)16-17-38(49)53;3-2(4,5)1(6)7/h4-7,9-12,14-17,21-23,25,34,40,50H,8,13,18-20,24,26,45H2,1-3H3,(H,46,55);(H,6,7)/t34-,40-;/m0./s1
• InChIKey: SCLVCLGWSXTXHE-RHZJHRDKSA-N
• XLogP: 5.95
• TPSA: 192.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	867.87
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-N-[4-[3-(2,5-dioxopyrrol-1-yl)phenyl]-4-oxobutyl]butanamide;2,2,2-trifluoroacetic acid?

The IUPAC name of (2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-N-[4-[3-(2,5-dioxopyrrol-1-yl)phenyl]-4-oxobutyl]butanamide;2,2,2-trifluoroacetic acid (CID 162056496) is (2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-N-[4-[3-(2,5-dioxopyrrol-1-yl)phenyl]-4-oxobutyl]butanamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-N-[4-[3-(2,5-dioxopyrrol-1-yl)phenyl]-4-oxobutyl]butanamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for (2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-N-[4-[3-(2,5-dioxopyrrol-1-yl)phenyl]-4-oxobutyl]butanamide;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)c1cccc(N2C(=O)C=CC2=O)c1)C(=O)CO.O=C(O)C(F)(F)F.

What is the InChIKey of (2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-N-[4-[3-(2,5-dioxopyrrol-1-yl)phenyl]-4-oxobutyl]butanamide;2,2,2-trifluoroacetic acid?

The InChIKey is SCLVCLGWSXTXHE-RHZJHRDKSA-N. The full InChI is InChI=1S/C42H45F2N5O6.C2HF3O2/c1-42(2,3)40(35-22-29(32-23-30(43)14-15-33(32)44)25-47(35)24-27-9-5-4-6-10-27)48(39(54)26-50)20-18-34(45)41(55)46-19-8-13-36(51)28-11-7-12-31(21-28)49-37(52)16-17-38(49)53;3-2(4,5)1(6)7/h4-7,9-12,14-17,21-23,25,34,40,50H,8,13,18-20,24,26,45H2,1-3H3,(H,46,55);(H,6,7)/t34-,40-;/m0./s1.

What are the key properties of (2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-N-[4-[3-(2,5-dioxopyrrol-1-yl)phenyl]-4-oxobutyl]butanamide;2,2,2-trifluoroacetic acid?

(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-N-[4-[3-(2,5-dioxopyrrol-1-yl)phenyl]-4-oxobutyl]butanamide;2,2,2-trifluoroacetic acid has a molecular weight of 867.87 g/mol, XLogP of 5.95, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-N-[4-[3-(2,5-dioxopyrrol-1-yl)phenyl]-4-oxobutyl]butanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 162056496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).