N-[1-[[1-[[1-[[3-(methanesulfonamido)phenyl]methyl]imidazol-4-yl]amino]-1-oxo-5-phenylpentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-methylboronamidic acid

C27H37BN6O5S — CID 20710727

About N-[1-[[1-[[1-[[3-(methanesulfonamido)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-[[3-(methanesulfonamido)phenyl]methyl]imidazol-4-yl]amino]-1-oxo-5-phenylpentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-methylboronamidic acid (PubChem CID 20710727) has the molecular formula C27H37BN6O5S and a molecular weight of 568.51 g/mol. Its IUPAC name is N-[1-[[1-[[1-[[3-(methanesulfonamido)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-[[3-(methanesulfonamido)phenyl]methyl]imidazol-4-yl]amino]-1-oxo-5-phenylpentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-methylboronamidic acid
• PubChem CID: 20710727
• Molecular Formula: C27H37BN6O5S
• Molecular Weight: 568.51 g/mol
• Exact Mass: 568.26
• IUPAC Name: N-[1-[[1-[[1-[[3-(methanesulfonamido)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(Cc2cccc(NS(C)(=O)=O)c2)cn1
• InChI: InChI=1S/C27H37BN6O5S/c1-27(2,33-28(3)37)26(36)30-23(15-9-12-20-10-6-5-7-11-20)25(35)31-24-18-34(19-29-24)17-21-13-8-14-22(16-21)32-40(4,38)39/h5-8,10-11,13-14,16,18-19,23,32-33,37H,9,12,15,17H2,1-4H3,(H,30,36)(H,31,35)
• InChIKey: NVPGWJFENRDSFF-UHFFFAOYSA-N
• XLogP: 2.23
• TPSA: 154.45 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.51
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

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-[[3-(methanesulfonamido)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-[[3-(methanesulfonamido)phenyl]methyl]imidazol-4-yl]amino]-1-oxo-5-phenylpentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-methylboronamidic acid (CID 20710727) is N-[1-[[1-[[1-[[3-(methanesulfonamido)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-[[3-(methanesulfonamido)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-[[3-(methanesulfonamido)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(Cc2cccc(NS(C)(=O)=O)c2)cn1.

What is the InChIKey of N-[1-[[1-[[1-[[3-(methanesulfonamido)phenyl]methyl]imidazol-4-yl]amino]-1-oxo-5-phenylpentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-methylboronamidic acid?

The InChIKey is NVPGWJFENRDSFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37BN6O5S/c1-27(2,33-28(3)37)26(36)30-23(15-9-12-20-10-6-5-7-11-20)25(35)31-24-18-34(19-29-24)17-21-13-8-14-22(16-21)32-40(4,38)39/h5-8,10-11,13-14,16,18-19,23,32-33,37H,9,12,15,17H2,1-4H3,(H,30,36)(H,31,35).

What are the key properties of N-[1-[[1-[[1-[[3-(methanesulfonamido)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-[[3-(methanesulfonamido)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 568.51 g/mol, XLogP of 2.23, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[1-[[1-[[3-(methanesulfonamido)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 20710727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).