N-[1-[[1-[[1-[[2-(dimethylcarbamoyl)phenyl]methyl]imidazol-4-yl]amino]-1-oxo-5-phenylpentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-methylboronamidic acid

C29H39BN6O4 — CID 20710725

About N-[1-[[1-[[1-[[2-(dimethylcarbamoyl)phenyl]methyl]imidazol-4-yl]amino]-1-oxo-5-phenylpentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-methylboronamidic acid

N-[1-[[1-[[1-[[2-(dimethylcarbamoyl)phenyl]methyl]imidazol-4-yl]amino]-1-oxo-5-phenylpentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-methylboronamidic acid (PubChem CID 20710725) has the molecular formula C29H39BN6O4 and a molecular weight of 546.48 g/mol. Its IUPAC name is N-[1-[[1-[[1-[[2-(dimethylcarbamoyl)phenyl]methyl]imidazol-4-yl]amino]-1-oxo-5-phenylpentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-methylboronamidic acid.

Molecular Properties

• Compound Name: N-[1-[[1-[[1-[[2-(dimethylcarbamoyl)phenyl]methyl]imidazol-4-yl]amino]-1-oxo-5-phenylpentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-methylboronamidic acid
• PubChem CID: 20710725
• Molecular Formula: C29H39BN6O4
• Molecular Weight: 546.48 g/mol
• Exact Mass: 546.31
• IUPAC Name: N-[1-[[1-[[1-[[2-(dimethylcarbamoyl)phenyl]methyl]imidazol-4-yl]amino]-1-oxo-5-phenylpentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-methylboronamidic acid
• SMILES: CB(O)NC(C)(C)C(=O)NC(CCCc1ccccc1)C(=O)Nc1cn(Cc2ccccc2C(=O)N(C)C)cn1
• InChI: InChI=1S/C29H39BN6O4/c1-29(2,34-30(3)40)28(39)32-24(17-11-14-21-12-7-6-8-13-21)26(37)33-25-19-36(20-31-25)18-22-15-9-10-16-23(22)27(38)35(4)5/h6-10,12-13,15-16,19-20,24,34,40H,11,14,17-18H2,1-5H3,(H,32,39)(H,33,37)
• InChIKey: DAWXQRCATABYBC-UHFFFAOYSA-N
• XLogP: 2.56
• TPSA: 128.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.48
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	4
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 N-[1-[[1-[[1-[[2-(dimethylcarbamoyl)phenyl]methyl]imidazol-4-yl]amino]-1-oxo-5-phenylpentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-methylboronamidic acid?

The IUPAC name of N-[1-[[1-[[1-[[2-(dimethylcarbamoyl)phenyl]methyl]imidazol-4-yl]amino]-1-oxo-5-phenylpentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-methylboronamidic acid (CID 20710725) is N-[1-[[1-[[1-[[2-(dimethylcarbamoyl)phenyl]methyl]imidazol-4-yl]amino]-1-oxo-5-phenylpentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-methylboronamidic acid.

What is the SMILES notation for N-[1-[[1-[[1-[[2-(dimethylcarbamoyl)phenyl]methyl]imidazol-4-yl]amino]-1-oxo-5-phenylpentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-methylboronamidic acid?

The canonical SMILES for N-[1-[[1-[[1-[[2-(dimethylcarbamoyl)phenyl]methyl]imidazol-4-yl]amino]-1-oxo-5-phenylpentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-methylboronamidic acid is CB(O)NC(C)(C)C(=O)NC(CCCc1ccccc1)C(=O)Nc1cn(Cc2ccccc2C(=O)N(C)C)cn1.

What is the InChIKey of N-[1-[[1-[[1-[[2-(dimethylcarbamoyl)phenyl]methyl]imidazol-4-yl]amino]-1-oxo-5-phenylpentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-methylboronamidic acid?

The InChIKey is DAWXQRCATABYBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39BN6O4/c1-29(2,34-30(3)40)28(39)32-24(17-11-14-21-12-7-6-8-13-21)26(37)33-25-19-36(20-31-25)18-22-15-9-10-16-23(22)27(38)35(4)5/h6-10,12-13,15-16,19-20,24,34,40H,11,14,17-18H2,1-5H3,(H,32,39)(H,33,37).

What are the key properties of N-[1-[[1-[[1-[[2-(dimethylcarbamoyl)phenyl]methyl]imidazol-4-yl]amino]-1-oxo-5-phenylpentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-methylboronamidic acid?

N-[1-[[1-[[1-[[2-(dimethylcarbamoyl)phenyl]methyl]imidazol-4-yl]amino]-1-oxo-5-phenylpentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-methylboronamidic acid has a molecular weight of 546.48 g/mol, XLogP of 2.56, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[1-[[1-[[2-(dimethylcarbamoyl)phenyl]methyl]imidazol-4-yl]amino]-1-oxo-5-phenylpentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-methylboronamidic acid is sourced from PubChem (CID 20710725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).