N-[1-amino-3-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-[(5-thiophen-2-yl-2-pyridinyl)methyl]amino]-1-oxopropan-2-yl]-1-hydroxy-3H-2,1-benzoxaborole-6-carboxamide

C29H26B2N4O7S — CID 163369769

About N-[1-amino-3-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-[(5-thiophen-2-yl-2-pyridinyl)methyl]amino]-1-oxopropan-2-yl]-1-hydroxy-3H-2,1-benzoxaborole-6-carboxamide

N-[1-amino-3-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-[(5-thiophen-2-yl-2-pyridinyl)methyl]amino]-1-oxopropan-2-yl]-1-hydroxy-3H-2,1-benzoxaborole-6-carboxamide (PubChem CID 163369769) has the molecular formula C29H26B2N4O7S and a molecular weight of 596.24 g/mol. Its IUPAC name is N-[1-amino-3-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-[(5-thiophen-2-yl-2-pyridinyl)methyl]amino]-1-oxopropan-2-yl]-1-hydroxy-3H-2,1-benzoxaborole-6-carboxamide.

Molecular Properties

• Compound Name: N-[1-amino-3-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-[(5-thiophen-2-yl-2-pyridinyl)methyl]amino]-1-oxopropan-2-yl]-1-hydroxy-3H-2,1-benzoxaborole-6-carboxamide
• PubChem CID: 163369769
• Molecular Formula: C29H26B2N4O7S
• Molecular Weight: 596.24 g/mol
• Exact Mass: 596.17
• IUPAC Name: N-[1-amino-3-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-[(5-thiophen-2-yl-2-pyridinyl)methyl]amino]-1-oxopropan-2-yl]-1-hydroxy-3H-2,1-benzoxaborole-6-carboxamide
• SMILES: NC(=O)C(CN(Cc1ccc(-c2cccs2)cn1)C(=O)c1ccc2c(c1)B(O)OC2)NC(=O)c1ccc2c(c1)B(O)OC2
• InChI: InChI=1S/C29H26B2N4O7S/c32-27(36)25(34-28(37)17-3-5-20-15-41-30(39)23(20)10-17)14-35(13-22-8-7-19(12-33-22)26-2-1-9-43-26)29(38)18-4-6-21-16-42-31(40)24(21)11-18/h1-12,25,39-40H,13-16H2,(H2,32,36)(H,34,37)
• InChIKey: KBUSAJRPAFWHJD-UHFFFAOYSA-N
• XLogP: 0.17
• TPSA: 164.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.24
LogP ≤ 5	0.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-amino-3-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-[(5-thiophen-2-yl-2-pyridinyl)methyl]amino]-1-oxopropan-2-yl]-1-hydroxy-3H-2,1-benzoxaborole-6-carboxamide?

The IUPAC name of N-[1-amino-3-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-[(5-thiophen-2-yl-2-pyridinyl)methyl]amino]-1-oxopropan-2-yl]-1-hydroxy-3H-2,1-benzoxaborole-6-carboxamide (CID 163369769) is N-[1-amino-3-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-[(5-thiophen-2-yl-2-pyridinyl)methyl]amino]-1-oxopropan-2-yl]-1-hydroxy-3H-2,1-benzoxaborole-6-carboxamide.

What is the SMILES notation for N-[1-amino-3-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-[(5-thiophen-2-yl-2-pyridinyl)methyl]amino]-1-oxopropan-2-yl]-1-hydroxy-3H-2,1-benzoxaborole-6-carboxamide?

The canonical SMILES for N-[1-amino-3-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-[(5-thiophen-2-yl-2-pyridinyl)methyl]amino]-1-oxopropan-2-yl]-1-hydroxy-3H-2,1-benzoxaborole-6-carboxamide is NC(=O)C(CN(Cc1ccc(-c2cccs2)cn1)C(=O)c1ccc2c(c1)B(O)OC2)NC(=O)c1ccc2c(c1)B(O)OC2.

What is the InChIKey of N-[1-amino-3-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-[(5-thiophen-2-yl-2-pyridinyl)methyl]amino]-1-oxopropan-2-yl]-1-hydroxy-3H-2,1-benzoxaborole-6-carboxamide?

The InChIKey is KBUSAJRPAFWHJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26B2N4O7S/c32-27(36)25(34-28(37)17-3-5-20-15-41-30(39)23(20)10-17)14-35(13-22-8-7-19(12-33-22)26-2-1-9-43-26)29(38)18-4-6-21-16-42-31(40)24(21)11-18/h1-12,25,39-40H,13-16H2,(H2,32,36)(H,34,37).

What are the key properties of N-[1-amino-3-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-[(5-thiophen-2-yl-2-pyridinyl)methyl]amino]-1-oxopropan-2-yl]-1-hydroxy-3H-2,1-benzoxaborole-6-carboxamide?

N-[1-amino-3-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-[(5-thiophen-2-yl-2-pyridinyl)methyl]amino]-1-oxopropan-2-yl]-1-hydroxy-3H-2,1-benzoxaborole-6-carboxamide has a molecular weight of 596.24 g/mol, XLogP of 0.17, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-amino-3-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-[(5-thiophen-2-yl-2-pyridinyl)methyl]amino]-1-oxopropan-2-yl]-1-hydroxy-3H-2,1-benzoxaborole-6-carboxamide is sourced from PubChem (CID 163369769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).