2-[4-[[3-(1H-indol-3-yl)-2-[[2-methyl-2-(oxoboranylmethylamino)propanoyl]amino]propanoyl]amino]imidazol-1-yl]-2-(4-phenylphenyl)acetic acid

C33H33BN6O5 — CID 20710832

About 2-[4-[[3-(1H-indol-3-yl)-2-[[2-methyl-2-(oxoboranylmethylamino)propanoyl]amino]propanoyl]amino]imidazol-1-yl]-2-(4-phenylphenyl)acetic acid

2-[4-[[3-(1H-indol-3-yl)-2-[[2-methyl-2-(oxoboranylmethylamino)propanoyl]amino]propanoyl]amino]imidazol-1-yl]-2-(4-phenylphenyl)acetic acid (PubChem CID 20710832) has the molecular formula C33H33BN6O5 and a molecular weight of 604.48 g/mol. Its IUPAC name is 2-[4-[[3-(1H-indol-3-yl)-2-[[2-methyl-2-(oxoboranylmethylamino)propanoyl]amino]propanoyl]amino]imidazol-1-yl]-2-(4-phenylphenyl)acetic acid.

Molecular Properties

• Compound Name: 2-[4-[[3-(1H-indol-3-yl)-2-[[2-methyl-2-(oxoboranylmethylamino)propanoyl]amino]propanoyl]amino]imidazol-1-yl]-2-(4-phenylphenyl)acetic acid
• PubChem CID: 20710832
• Molecular Formula: C33H33BN6O5
• Molecular Weight: 604.48 g/mol
• Exact Mass: 604.26
• IUPAC Name: 2-[4-[[3-(1H-indol-3-yl)-2-[[2-methyl-2-(oxoboranylmethylamino)propanoyl]amino]propanoyl]amino]imidazol-1-yl]-2-(4-phenylphenyl)acetic acid
• SMILES: CC(C)(NCB=O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)Nc1cn(C(C(=O)O)c2ccc(-c3ccccc3)cc2)cn1
• InChI: InChI=1S/C33H33BN6O5/c1-33(2,37-19-34-45)32(44)38-27(16-24-17-35-26-11-7-6-10-25(24)26)30(41)39-28-18-40(20-36-28)29(31(42)43)23-14-12-22(13-15-23)21-8-4-3-5-9-21/h3-15,17-18,20,27,29,35,37H,16,19H2,1-2H3,(H,38,44)(H,39,41)(H,42,43)
• InChIKey: AJXDEKRLPNEVSV-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 158.21 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.48
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-(1H-indol-3-yl)-2-[[2-methyl-2-(oxoboranylmethylamino)propanoyl]amino]propanoyl]amino]imidazol-1-yl]-2-(4-phenylphenyl)acetic acid?

The IUPAC name of 2-[4-[[3-(1H-indol-3-yl)-2-[[2-methyl-2-(oxoboranylmethylamino)propanoyl]amino]propanoyl]amino]imidazol-1-yl]-2-(4-phenylphenyl)acetic acid (CID 20710832) is 2-[4-[[3-(1H-indol-3-yl)-2-[[2-methyl-2-(oxoboranylmethylamino)propanoyl]amino]propanoyl]amino]imidazol-1-yl]-2-(4-phenylphenyl)acetic acid.

What is the SMILES notation for 2-[4-[[3-(1H-indol-3-yl)-2-[[2-methyl-2-(oxoboranylmethylamino)propanoyl]amino]propanoyl]amino]imidazol-1-yl]-2-(4-phenylphenyl)acetic acid?

The canonical SMILES for 2-[4-[[3-(1H-indol-3-yl)-2-[[2-methyl-2-(oxoboranylmethylamino)propanoyl]amino]propanoyl]amino]imidazol-1-yl]-2-(4-phenylphenyl)acetic acid is CC(C)(NCB=O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)Nc1cn(C(C(=O)O)c2ccc(-c3ccccc3)cc2)cn1.

What is the InChIKey of 2-[4-[[3-(1H-indol-3-yl)-2-[[2-methyl-2-(oxoboranylmethylamino)propanoyl]amino]propanoyl]amino]imidazol-1-yl]-2-(4-phenylphenyl)acetic acid?

The InChIKey is AJXDEKRLPNEVSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33BN6O5/c1-33(2,37-19-34-45)32(44)38-27(16-24-17-35-26-11-7-6-10-25(24)26)30(41)39-28-18-40(20-36-28)29(31(42)43)23-14-12-22(13-15-23)21-8-4-3-5-9-21/h3-15,17-18,20,27,29,35,37H,16,19H2,1-2H3,(H,38,44)(H,39,41)(H,42,43).

What are the key properties of 2-[4-[[3-(1H-indol-3-yl)-2-[[2-methyl-2-(oxoboranylmethylamino)propanoyl]amino]propanoyl]amino]imidazol-1-yl]-2-(4-phenylphenyl)acetic acid?

2-[4-[[3-(1H-indol-3-yl)-2-[[2-methyl-2-(oxoboranylmethylamino)propanoyl]amino]propanoyl]amino]imidazol-1-yl]-2-(4-phenylphenyl)acetic acid has a molecular weight of 604.48 g/mol, XLogP of 3.75, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[3-(1H-indol-3-yl)-2-[[2-methyl-2-(oxoboranylmethylamino)propanoyl]amino]propanoyl]amino]imidazol-1-yl]-2-(4-phenylphenyl)acetic acid is sourced from PubChem (CID 20710832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).