(2S)-6-[[(2S)-4-[acetyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-aminobutanoyl]amino]-2-[[(2S)-2-[[(2S)-2-[(2-bromoacetyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]hexanoic acid

C43H59BrF2N8O7 — CID 175104186

About (2S)-6-[[(2S)-4-[acetyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-aminobutanoyl]amino]-2-[[(2S)-2-[[(2S)-2-[(2-bromoacetyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]hexanoic acid

(2S)-6-[[(2S)-4-[acetyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-aminobutanoyl]amino]-2-[[(2S)-2-[[(2S)-2-[(2-bromoacetyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]hexanoic acid (PubChem CID 175104186) has the molecular formula C43H59BrF2N8O7 and a molecular weight of 917.89 g/mol. Its IUPAC name is (2S)-6-[[(2S)-4-[acetyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-aminobutanoyl]amino]-2-[[(2S)-2-[[(2S)-2-[(2-bromoacetyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-6-[[(2S)-4-[acetyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-aminobutanoyl]amino]-2-[[(2S)-2-[[(2S)-2-[(2-bromoacetyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]hexanoic acid
• PubChem CID: 175104186
• Molecular Formula: C43H59BrF2N8O7
• Molecular Weight: 917.89 g/mol
• Exact Mass: 916.37
• IUPAC Name: (2S)-6-[[(2S)-4-[acetyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-aminobutanoyl]amino]-2-[[(2S)-2-[[(2S)-2-[(2-bromoacetyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]hexanoic acid
• SMILES: CC(=O)N(CC[C@H](N)C(=O)NCCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CBr)C(C)C)C(=O)O)[C@@H](c1nc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C
• InChI: InChI=1S/C43H59BrF2N8O7/c1-25(2)36(52-35(56)22-44)41(59)49-26(3)39(57)51-33(42(60)61)15-11-12-19-48-40(58)32(47)18-20-54(27(4)55)37(43(5,6)7)38-50-34(30-21-29(45)16-17-31(30)46)24-53(38)23-28-13-9-8-10-14-28/h8-10,13-14,16-17,21,24-26,32-33,36-37H,11-12,15,18-20,22-23,47H2,1-7H3,(H,48,58)(H,49,59)(H,51,57)(H,52,56)(H,60,61)/t26-,32-,33-,36-,37-/m0/s1
• InChIKey: KRCVBDWSAOXSDO-OUVQQFSBSA-N
• XLogP: 4.43
• TPSA: 217.85 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 22
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	917.89
LogP ≤ 5	4.43
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 (2S)-6-[[(2S)-4-[acetyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-aminobutanoyl]amino]-2-[[(2S)-2-[[(2S)-2-[(2-bromoacetyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]hexanoic acid?

The IUPAC name of (2S)-6-[[(2S)-4-[acetyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-aminobutanoyl]amino]-2-[[(2S)-2-[[(2S)-2-[(2-bromoacetyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]hexanoic acid (CID 175104186) is (2S)-6-[[(2S)-4-[acetyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-aminobutanoyl]amino]-2-[[(2S)-2-[[(2S)-2-[(2-bromoacetyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]hexanoic acid.

What is the SMILES notation for (2S)-6-[[(2S)-4-[acetyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-aminobutanoyl]amino]-2-[[(2S)-2-[[(2S)-2-[(2-bromoacetyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]hexanoic acid?

The canonical SMILES for (2S)-6-[[(2S)-4-[acetyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-aminobutanoyl]amino]-2-[[(2S)-2-[[(2S)-2-[(2-bromoacetyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]hexanoic acid is CC(=O)N(CC[C@H](N)C(=O)NCCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CBr)C(C)C)C(=O)O)[C@@H](c1nc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C.

What is the InChIKey of (2S)-6-[[(2S)-4-[acetyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-aminobutanoyl]amino]-2-[[(2S)-2-[[(2S)-2-[(2-bromoacetyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]hexanoic acid?

The InChIKey is KRCVBDWSAOXSDO-OUVQQFSBSA-N. The full InChI is InChI=1S/C43H59BrF2N8O7/c1-25(2)36(52-35(56)22-44)41(59)49-26(3)39(57)51-33(42(60)61)15-11-12-19-48-40(58)32(47)18-20-54(27(4)55)37(43(5,6)7)38-50-34(30-21-29(45)16-17-31(30)46)24-53(38)23-28-13-9-8-10-14-28/h8-10,13-14,16-17,21,24-26,32-33,36-37H,11-12,15,18-20,22-23,47H2,1-7H3,(H,48,58)(H,49,59)(H,51,57)(H,52,56)(H,60,61)/t26-,32-,33-,36-,37-/m0/s1.

What are the key properties of (2S)-6-[[(2S)-4-[acetyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-aminobutanoyl]amino]-2-[[(2S)-2-[[(2S)-2-[(2-bromoacetyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]hexanoic acid?

(2S)-6-[[(2S)-4-[acetyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-aminobutanoyl]amino]-2-[[(2S)-2-[[(2S)-2-[(2-bromoacetyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]hexanoic acid has a molecular weight of 917.89 g/mol, XLogP of 4.43, 22 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-[[(2S)-4-[acetyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-aminobutanoyl]amino]-2-[[(2S)-2-[[(2S)-2-[(2-bromoacetyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]hexanoic acid is sourced from PubChem (CID 175104186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).