[[4-[5-[[2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]methylphosphonic acid

C25H35N4O9P — CID 118225932

About [[4-[5-[[2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]methylphosphonic acid

[[4-[5-[[2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]methylphosphonic acid (PubChem CID 118225932) has the molecular formula C25H35N4O9P and a molecular weight of 566.55 g/mol. Its IUPAC name is [[4-[5-[[2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]methylphosphonic acid.

Molecular Properties

• Compound Name: [[4-[5-[[2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]methylphosphonic acid
• PubChem CID: 118225932
• Molecular Formula: C25H35N4O9P
• Molecular Weight: 566.55 g/mol
• Exact Mass: 566.21
• IUPAC Name: [[4-[5-[[2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]methylphosphonic acid
• SMILES: CCCCCC(C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)NCP(=O)(O)O)cc2)o1)[C@@H](CC)N(O)C=O
• InChI: InChI=1S/C25H35N4O9P/c1-3-5-6-7-19(20(4-2)29(34)16-30)24(32)26-14-27-25(33)22-13-12-21(38-22)17-8-10-18(11-9-17)23(31)28-15-39(35,36)37/h8-13,16,19-20,34H,3-7,14-15H2,1-2H3,(H,26,32)(H,27,33)(H,28,31)(H2,35,36,37)/t19?,20-/m1/s1
• InChIKey: KGDLOJBSDRDZEH-GFOWMXPYSA-N
• XLogP: 2.44
• TPSA: 198.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.55
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[4-[5-[[2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]methylphosphonic acid?

The IUPAC name of [[4-[5-[[2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]methylphosphonic acid (CID 118225932) is [[4-[5-[[2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]methylphosphonic acid.

What is the SMILES notation for [[4-[5-[[2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]methylphosphonic acid?

The canonical SMILES for [[4-[5-[[2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]methylphosphonic acid is CCCCCC(C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)NCP(=O)(O)O)cc2)o1)[C@@H](CC)N(O)C=O.

What is the InChIKey of [[4-[5-[[2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]methylphosphonic acid?

The InChIKey is KGDLOJBSDRDZEH-GFOWMXPYSA-N. The full InChI is InChI=1S/C25H35N4O9P/c1-3-5-6-7-19(20(4-2)29(34)16-30)24(32)26-14-27-25(33)22-13-12-21(38-22)17-8-10-18(11-9-17)23(31)28-15-39(35,36)37/h8-13,16,19-20,34H,3-7,14-15H2,1-2H3,(H,26,32)(H,27,33)(H,28,31)(H2,35,36,37)/t19?,20-/m1/s1.

What are the key properties of [[4-[5-[[2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]methylphosphonic acid?

[[4-[5-[[2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]methylphosphonic acid has a molecular weight of 566.55 g/mol, XLogP of 2.44, 16 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [[4-[5-[[2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]methylphosphonic acid is sourced from PubChem (CID 118225932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).