[2-amino-6-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-4-pyridinyl]boronic acid;5-bromo-2,3-dimethylimidazo[1,2-a]pyridine;tert-butyl N-[1-[[6-amino-4-(2,3-dimethylimidazo[1,2-a]pyridin-5-yl)-2-pyridinyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

C46H62BBrN12O8 — CID 160711094

About [2-amino-6-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-4-pyridinyl]boronic acid;5-bromo-2,3-dimethylimidazo[1,2-a]pyridine;tert-butyl N-[1-[[6-amino-4-(2,3-dimethylimidazo[1,2-a]pyridin-5-yl)-2-pyridinyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

[2-amino-6-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-4-pyridinyl]boronic acid;5-bromo-2,3-dimethylimidazo[1,2-a]pyridine;tert-butyl N-[1-[[6-amino-4-(2,3-dimethylimidazo[1,2-a]pyridin-5-yl)-2-pyridinyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (PubChem CID 160711094) has the molecular formula C46H62BBrN12O8 and a molecular weight of 1001.79 g/mol. Its IUPAC name is [2-amino-6-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-4-pyridinyl]boronic acid;5-bromo-2,3-dimethylimidazo[1,2-a]pyridine;tert-butyl N-[1-[[6-amino-4-(2,3-dimethylimidazo[1,2-a]pyridin-5-yl)-2-pyridinyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: [2-amino-6-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-4-pyridinyl]boronic acid;5-bromo-2,3-dimethylimidazo[1,2-a]pyridine;tert-butyl N-[1-[[6-amino-4-(2,3-dimethylimidazo[1,2-a]pyridin-5-yl)-2-pyridinyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
• PubChem CID: 160711094
• Molecular Formula: C46H62BBrN12O8
• Molecular Weight: 1001.79 g/mol
• Exact Mass: 1000.41
• IUPAC Name: [2-amino-6-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-4-pyridinyl]boronic acid;5-bromo-2,3-dimethylimidazo[1,2-a]pyridine;tert-butyl N-[1-[[6-amino-4-(2,3-dimethylimidazo[1,2-a]pyridin-5-yl)-2-pyridinyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
• SMILES: CC(C(=O)Nc1cc(B(O)O)cc(N)n1)N(C)C(=O)OC(C)(C)C.Cc1nc2cccc(-c3cc(N)nc(NC(=O)C(C)N(C)C(=O)OC(C)(C)C)c3)n2c1C.Cc1nc2cccc(Br)n2c1C
• InChI: InChI=1S/C23H30N6O3.C14H23BN4O5.C9H9BrN2/c1-13-14(2)29-17(9-8-10-20(29)25-13)16-11-18(24)26-19(12-16)27-21(30)15(3)28(7)22(31)32-23(4,5)6;1-8(19(5)13(21)24-14(2,3)4)12(20)18-11-7-9(15(22)23)6-10(16)17-11;1-6-7(2)12-8(10)4-3-5-9(12)11-6/h8-12,15H,1-7H3,(H3,24,26,27,30);6-8,22-23H,1-5H3,(H3,16,17,18,20);3-5H,1-2H3
• InChIKey: RRWGBCMHKUZXDB-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 270.16 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1001.79
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-amino-6-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-4-pyridinyl]boronic acid;5-bromo-2,3-dimethylimidazo[1,2-a]pyridine;tert-butyl N-[1-[[6-amino-4-(2,3-dimethylimidazo[1,2-a]pyridin-5-yl)-2-pyridinyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

The IUPAC name of [2-amino-6-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-4-pyridinyl]boronic acid;5-bromo-2,3-dimethylimidazo[1,2-a]pyridine;tert-butyl N-[1-[[6-amino-4-(2,3-dimethylimidazo[1,2-a]pyridin-5-yl)-2-pyridinyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (CID 160711094) is [2-amino-6-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-4-pyridinyl]boronic acid;5-bromo-2,3-dimethylimidazo[1,2-a]pyridine;tert-butyl N-[1-[[6-amino-4-(2,3-dimethylimidazo[1,2-a]pyridin-5-yl)-2-pyridinyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.

What is the SMILES notation for [2-amino-6-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-4-pyridinyl]boronic acid;5-bromo-2,3-dimethylimidazo[1,2-a]pyridine;tert-butyl N-[1-[[6-amino-4-(2,3-dimethylimidazo[1,2-a]pyridin-5-yl)-2-pyridinyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

The canonical SMILES for [2-amino-6-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-4-pyridinyl]boronic acid;5-bromo-2,3-dimethylimidazo[1,2-a]pyridine;tert-butyl N-[1-[[6-amino-4-(2,3-dimethylimidazo[1,2-a]pyridin-5-yl)-2-pyridinyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is CC(C(=O)Nc1cc(B(O)O)cc(N)n1)N(C)C(=O)OC(C)(C)C.Cc1nc2cccc(-c3cc(N)nc(NC(=O)C(C)N(C)C(=O)OC(C)(C)C)c3)n2c1C.Cc1nc2cccc(Br)n2c1C.

What is the InChIKey of [2-amino-6-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-4-pyridinyl]boronic acid;5-bromo-2,3-dimethylimidazo[1,2-a]pyridine;tert-butyl N-[1-[[6-amino-4-(2,3-dimethylimidazo[1,2-a]pyridin-5-yl)-2-pyridinyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

The InChIKey is RRWGBCMHKUZXDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O3.C14H23BN4O5.C9H9BrN2/c1-13-14(2)29-17(9-8-10-20(29)25-13)16-11-18(24)26-19(12-16)27-21(30)15(3)28(7)22(31)32-23(4,5)6;1-8(19(5)13(21)24-14(2,3)4)12(20)18-11-7-9(15(22)23)6-10(16)17-11;1-6-7(2)12-8(10)4-3-5-9(12)11-6/h8-12,15H,1-7H3,(H3,24,26,27,30);6-8,22-23H,1-5H3,(H3,16,17,18,20);3-5H,1-2H3.

What are the key properties of [2-amino-6-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-4-pyridinyl]boronic acid;5-bromo-2,3-dimethylimidazo[1,2-a]pyridine;tert-butyl N-[1-[[6-amino-4-(2,3-dimethylimidazo[1,2-a]pyridin-5-yl)-2-pyridinyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

[2-amino-6-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-4-pyridinyl]boronic acid;5-bromo-2,3-dimethylimidazo[1,2-a]pyridine;tert-butyl N-[1-[[6-amino-4-(2,3-dimethylimidazo[1,2-a]pyridin-5-yl)-2-pyridinyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate has a molecular weight of 1001.79 g/mol, XLogP of 6.04, 8 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [2-amino-6-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-4-pyridinyl]boronic acid;5-bromo-2,3-dimethylimidazo[1,2-a]pyridine;tert-butyl N-[1-[[6-amino-4-(2,3-dimethylimidazo[1,2-a]pyridin-5-yl)-2-pyridinyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 160711094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).