[3-ethoxy-5-[5-[[2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]phenyl]-(2-methylpropanoyloxymethoxy)phosphinic acid

C30H44N3O11P — CID 137361478

About [3-ethoxy-5-[5-[[2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]phenyl]-(2-methylpropanoyloxymethoxy)phosphinic acid

[3-ethoxy-5-[5-[[2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]phenyl]-(2-methylpropanoyloxymethoxy)phosphinic acid (PubChem CID 137361478) has the molecular formula C30H44N3O11P and a molecular weight of 653.67 g/mol. Its IUPAC name is [3-ethoxy-5-[5-[[2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]phenyl]-(2-methylpropanoyloxymethoxy)phosphinic acid.

Molecular Properties

• Compound Name: [3-ethoxy-5-[5-[[2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]phenyl]-(2-methylpropanoyloxymethoxy)phosphinic acid
• PubChem CID: 137361478
• Molecular Formula: C30H44N3O11P
• Molecular Weight: 653.67 g/mol
• Exact Mass: 653.27
• IUPAC Name: [3-ethoxy-5-[5-[[2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]phenyl]-(2-methylpropanoyloxymethoxy)phosphinic acid
• SMILES: CCCCCC(C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(P(=O)(O)OCOC(=O)C(C)C)c2)o1)[C@@H](CC)N(O)C=O
• InChI: InChI=1S/C30H44N3O11P/c1-6-9-10-11-24(25(7-2)33(38)18-34)28(35)31-17-32-29(36)27-13-12-26(44-27)21-14-22(41-8-3)16-23(15-21)45(39,40)43-19-42-30(37)20(4)5/h12-16,18,20,24-25,38H,6-11,17,19H2,1-5H3,(H,31,35)(H,32,36)(H,39,40)/t24?,25-/m1/s1
• InChIKey: JFZSYSVDLOBVLA-WUBHUQEYSA-N
• XLogP: 3.96
• TPSA: 193.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	653.67
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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 [3-ethoxy-5-[5-[[2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]phenyl]-(2-methylpropanoyloxymethoxy)phosphinic acid?

The IUPAC name of [3-ethoxy-5-[5-[[2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]phenyl]-(2-methylpropanoyloxymethoxy)phosphinic acid (CID 137361478) is [3-ethoxy-5-[5-[[2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]phenyl]-(2-methylpropanoyloxymethoxy)phosphinic acid.

What is the SMILES notation for [3-ethoxy-5-[5-[[2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]phenyl]-(2-methylpropanoyloxymethoxy)phosphinic acid?

The canonical SMILES for [3-ethoxy-5-[5-[[2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]phenyl]-(2-methylpropanoyloxymethoxy)phosphinic acid is CCCCCC(C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(P(=O)(O)OCOC(=O)C(C)C)c2)o1)[C@@H](CC)N(O)C=O.

What is the InChIKey of [3-ethoxy-5-[5-[[2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]phenyl]-(2-methylpropanoyloxymethoxy)phosphinic acid?

The InChIKey is JFZSYSVDLOBVLA-WUBHUQEYSA-N. The full InChI is InChI=1S/C30H44N3O11P/c1-6-9-10-11-24(25(7-2)33(38)18-34)28(35)31-17-32-29(36)27-13-12-26(44-27)21-14-22(41-8-3)16-23(15-21)45(39,40)43-19-42-30(37)20(4)5/h12-16,18,20,24-25,38H,6-11,17,19H2,1-5H3,(H,31,35)(H,32,36)(H,39,40)/t24?,25-/m1/s1.

What are the key properties of [3-ethoxy-5-[5-[[2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]phenyl]-(2-methylpropanoyloxymethoxy)phosphinic acid?

[3-ethoxy-5-[5-[[2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]phenyl]-(2-methylpropanoyloxymethoxy)phosphinic acid has a molecular weight of 653.67 g/mol, XLogP of 3.96, 20 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-ethoxy-5-[5-[[2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]phenyl]-(2-methylpropanoyloxymethoxy)phosphinic acid is sourced from PubChem (CID 137361478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).