[[2-ethoxy-4-[5-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]methoxy-hydroxy-oxophosphanium

C27H38N4O10P+ — CID 146444720

About [[2-ethoxy-4-[5-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]methoxy-hydroxy-oxophosphanium

[[2-ethoxy-4-[5-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]methoxy-hydroxy-oxophosphanium (PubChem CID 146444720) has the molecular formula C27H38N4O10P+ and a molecular weight of 609.59 g/mol. Its IUPAC name is [[2-ethoxy-4-[5-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]methoxy-hydroxy-oxophosphanium.

Molecular Properties

• Compound Name: [[2-ethoxy-4-[5-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]methoxy-hydroxy-oxophosphanium
• PubChem CID: 146444720
• Molecular Formula: C27H38N4O10P+
• Molecular Weight: 609.59 g/mol
• Exact Mass: 609.23
• IUPAC Name: [[2-ethoxy-4-[5-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]methoxy-hydroxy-oxophosphanium
• SMILES: CCCCCC(C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)NCO[P+](=O)O)c(OCC)c2)o1)C(CC)N(O)C=O
• InChI: InChI=1S/C27H37N4O10P/c1-4-7-8-9-19(21(5-2)31(36)17-32)25(33)28-15-29-27(35)23-13-12-22(41-23)18-10-11-20(24(14-18)39-6-3)26(34)30-16-40-42(37)38/h10-14,17,19,21,36H,4-9,15-16H2,1-3H3,(H3-,28,29,30,33,34,35,37,38)/p+1
• InChIKey: OOCBMOBRXNGDAC-UHFFFAOYSA-O
• XLogP: 3.33
• TPSA: 196.74 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.59
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	5
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': '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 [[2-ethoxy-4-[5-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]methoxy-hydroxy-oxophosphanium?

The IUPAC name of [[2-ethoxy-4-[5-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]methoxy-hydroxy-oxophosphanium (CID 146444720) is [[2-ethoxy-4-[5-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]methoxy-hydroxy-oxophosphanium.

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

The canonical SMILES for [[2-ethoxy-4-[5-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]methoxy-hydroxy-oxophosphanium is CCCCCC(C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)NCO[P+](=O)O)c(OCC)c2)o1)C(CC)N(O)C=O.

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

The InChIKey is OOCBMOBRXNGDAC-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H37N4O10P/c1-4-7-8-9-19(21(5-2)31(36)17-32)25(33)28-15-29-27(35)23-13-12-22(41-23)18-10-11-20(24(14-18)39-6-3)26(34)30-16-40-42(37)38/h10-14,17,19,21,36H,4-9,15-16H2,1-3H3,(H3-,28,29,30,33,34,35,37,38)/p+1.

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

[[2-ethoxy-4-[5-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]methoxy-hydroxy-oxophosphanium has a molecular weight of 609.59 g/mol, XLogP of 3.33, 19 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [[2-ethoxy-4-[5-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]methoxy-hydroxy-oxophosphanium is sourced from PubChem (CID 146444720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).