N-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoyl]amino]methyl]-3-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)benzamide

C24H35BN4O8 — CID 145227715

About N-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoyl]amino]methyl]-3-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)benzamide

N-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoyl]amino]methyl]-3-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)benzamide (PubChem CID 145227715) has the molecular formula C24H35BN4O8 and a molecular weight of 518.38 g/mol. Its IUPAC name is N-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoyl]amino]methyl]-3-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)benzamide.

Molecular Properties

• Compound Name: N-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoyl]amino]methyl]-3-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)benzamide
• PubChem CID: 145227715
• Molecular Formula: C24H35BN4O8
• Molecular Weight: 518.38 g/mol
• Exact Mass: 518.25
• IUPAC Name: N-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoyl]amino]methyl]-3-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)benzamide
• SMILES: CCCCC[C@@H](C(=O)NCNC(=O)c1cccc(B2OC(=O)CN(C)CC(=O)O2)c1)[C@@H](CC)N(O)C=O
• InChI: InChI=1S/C24H35BN4O8/c1-4-6-7-11-19(20(5-2)29(35)16-30)24(34)27-15-26-23(33)17-9-8-10-18(12-17)25-36-21(31)13-28(3)14-22(32)37-25/h8-10,12,16,19-20,35H,4-7,11,13-15H2,1-3H3,(H,26,33)(H,27,34)/t19-,20-/m1/s1
• InChIKey: QEELQLPPZCDFMJ-WOJBJXKFSA-N
• XLogP: 0.04
• TPSA: 154.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.38
LogP ≤ 5	0.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoyl]amino]methyl]-3-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)benzamide?

The IUPAC name of N-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoyl]amino]methyl]-3-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)benzamide (CID 145227715) is N-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoyl]amino]methyl]-3-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)benzamide.

What is the SMILES notation for N-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoyl]amino]methyl]-3-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)benzamide?

The canonical SMILES for N-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoyl]amino]methyl]-3-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)benzamide is CCCCC[C@@H](C(=O)NCNC(=O)c1cccc(B2OC(=O)CN(C)CC(=O)O2)c1)[C@@H](CC)N(O)C=O.

What is the InChIKey of N-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoyl]amino]methyl]-3-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)benzamide?

The InChIKey is QEELQLPPZCDFMJ-WOJBJXKFSA-N. The full InChI is InChI=1S/C24H35BN4O8/c1-4-6-7-11-19(20(5-2)29(35)16-30)24(34)27-15-26-23(33)17-9-8-10-18(12-17)25-36-21(31)13-28(3)14-22(32)37-25/h8-10,12,16,19-20,35H,4-7,11,13-15H2,1-3H3,(H,26,33)(H,27,34)/t19-,20-/m1/s1.

What are the key properties of N-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoyl]amino]methyl]-3-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)benzamide?

N-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoyl]amino]methyl]-3-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)benzamide has a molecular weight of 518.38 g/mol, XLogP of 0.04, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoyl]amino]methyl]-3-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)benzamide is sourced from PubChem (CID 145227715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).