(4R)-8-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-4-[(2-bromoacetyl)amino]-5-oxooctanoic acid;2,2,2-trifluoroacetic acid

C40H49BrF5N5O9 — CID 161387526

About (4R)-8-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-4-[(2-bromoacetyl)amino]-5-oxooctanoic acid;2,2,2-trifluoroacetic acid

(4R)-8-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-4-[(2-bromoacetyl)amino]-5-oxooctanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 161387526) has the molecular formula C40H49BrF5N5O9 and a molecular weight of 918.75 g/mol. Its IUPAC name is (4R)-8-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-4-[(2-bromoacetyl)amino]-5-oxooctanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (4R)-8-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-4-[(2-bromoacetyl)amino]-5-oxooctanoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 161387526
• Molecular Formula: C40H49BrF5N5O9
• Molecular Weight: 918.75 g/mol
• Exact Mass: 917.26
• IUPAC Name: (4R)-8-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-4-[(2-bromoacetyl)amino]-5-oxooctanoic 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)[C@@H](CCC(=O)O)NC(=O)CBr)C(=O)CO.O=C(O)C(F)(F)F
• InChI: InChI=1S/C38H48BrF2N5O7.C2HF3O2/c1-38(2,3)36(31-18-25(27-19-26(40)11-12-28(27)41)22-45(31)21-24-8-5-4-6-9-24)46(34(50)23-47)17-15-29(42)37(53)43-16-7-10-32(48)30(13-14-35(51)52)44-33(49)20-39;3-2(4,5)1(6)7/h4-6,8-9,11-12,18-19,22,29-30,36,47H,7,10,13-17,20-21,23,42H2,1-3H3,(H,43,53)(H,44,49)(H,51,52);(H,6,7)/t29-,30+,36-;/m0./s1
• InChIKey: LMNYVFQQYHVBEQ-URMXAEHKSA-N
• XLogP: 4.95
• TPSA: 221.36 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	918.75
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-8-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-4-[(2-bromoacetyl)amino]-5-oxooctanoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of (4R)-8-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-4-[(2-bromoacetyl)amino]-5-oxooctanoic acid;2,2,2-trifluoroacetic acid (CID 161387526) is (4R)-8-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-4-[(2-bromoacetyl)amino]-5-oxooctanoic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (4R)-8-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-4-[(2-bromoacetyl)amino]-5-oxooctanoic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for (4R)-8-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-4-[(2-bromoacetyl)amino]-5-oxooctanoic 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)[C@@H](CCC(=O)O)NC(=O)CBr)C(=O)CO.O=C(O)C(F)(F)F.

What is the InChIKey of (4R)-8-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-4-[(2-bromoacetyl)amino]-5-oxooctanoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is LMNYVFQQYHVBEQ-URMXAEHKSA-N. The full InChI is InChI=1S/C38H48BrF2N5O7.C2HF3O2/c1-38(2,3)36(31-18-25(27-19-26(40)11-12-28(27)41)22-45(31)21-24-8-5-4-6-9-24)46(34(50)23-47)17-15-29(42)37(53)43-16-7-10-32(48)30(13-14-35(51)52)44-33(49)20-39;3-2(4,5)1(6)7/h4-6,8-9,11-12,18-19,22,29-30,36,47H,7,10,13-17,20-21,23,42H2,1-3H3,(H,43,53)(H,44,49)(H,51,52);(H,6,7)/t29-,30+,36-;/m0./s1.

What are the key properties of (4R)-8-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-4-[(2-bromoacetyl)amino]-5-oxooctanoic acid;2,2,2-trifluoroacetic acid?

(4R)-8-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-4-[(2-bromoacetyl)amino]-5-oxooctanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 918.75 g/mol, XLogP of 4.95, 20 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-8-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-4-[(2-bromoacetyl)amino]-5-oxooctanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 161387526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).