5-(3-dimethoxyphosphoryl-5-ethoxyphenyl)-N-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]octanoyl]amino]methyl]furan-2-carboxamide

C28H42N3O9P — CID 146199638

About 5-(3-dimethoxyphosphoryl-5-ethoxyphenyl)-N-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]octanoyl]amino]methyl]furan-2-carboxamide

5-(3-dimethoxyphosphoryl-5-ethoxyphenyl)-N-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]octanoyl]amino]methyl]furan-2-carboxamide (PubChem CID 146199638) has the molecular formula C28H42N3O9P and a molecular weight of 595.63 g/mol. Its IUPAC name is 5-(3-dimethoxyphosphoryl-5-ethoxyphenyl)-N-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]octanoyl]amino]methyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-(3-dimethoxyphosphoryl-5-ethoxyphenyl)-N-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]octanoyl]amino]methyl]furan-2-carboxamide
• PubChem CID: 146199638
• Molecular Formula: C28H42N3O9P
• Molecular Weight: 595.63 g/mol
• Exact Mass: 595.27
• IUPAC Name: 5-(3-dimethoxyphosphoryl-5-ethoxyphenyl)-N-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]octanoyl]amino]methyl]furan-2-carboxamide
• SMILES: CCCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(P(=O)(OC)OC)c2)o1)[C@@H](CC)N(O)C=O
• InChI: InChI=1S/C28H42N3O9P/c1-6-9-10-11-12-23(24(7-2)31(35)19-32)27(33)29-18-30-28(34)26-14-13-25(40-26)20-15-21(39-8-3)17-22(16-20)41(36,37-4)38-5/h13-17,19,23-24,35H,6-12,18H2,1-5H3,(H,29,33)(H,30,34)/t23-,24-/m1/s1
• InChIKey: RLPXCIDVSUQRCE-DNQXCXABSA-N
• XLogP: 4.47
• TPSA: 156.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.63
LogP ≤ 5	4.47
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': '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 5-(3-dimethoxyphosphoryl-5-ethoxyphenyl)-N-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]octanoyl]amino]methyl]furan-2-carboxamide?

The IUPAC name of 5-(3-dimethoxyphosphoryl-5-ethoxyphenyl)-N-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]octanoyl]amino]methyl]furan-2-carboxamide (CID 146199638) is 5-(3-dimethoxyphosphoryl-5-ethoxyphenyl)-N-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]octanoyl]amino]methyl]furan-2-carboxamide.

What is the SMILES notation for 5-(3-dimethoxyphosphoryl-5-ethoxyphenyl)-N-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]octanoyl]amino]methyl]furan-2-carboxamide?

The canonical SMILES for 5-(3-dimethoxyphosphoryl-5-ethoxyphenyl)-N-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]octanoyl]amino]methyl]furan-2-carboxamide is CCCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(P(=O)(OC)OC)c2)o1)[C@@H](CC)N(O)C=O.

What is the InChIKey of 5-(3-dimethoxyphosphoryl-5-ethoxyphenyl)-N-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]octanoyl]amino]methyl]furan-2-carboxamide?

The InChIKey is RLPXCIDVSUQRCE-DNQXCXABSA-N. The full InChI is InChI=1S/C28H42N3O9P/c1-6-9-10-11-12-23(24(7-2)31(35)19-32)27(33)29-18-30-28(34)26-14-13-25(40-26)20-15-21(39-8-3)17-22(16-20)41(36,37-4)38-5/h13-17,19,23-24,35H,6-12,18H2,1-5H3,(H,29,33)(H,30,34)/t23-,24-/m1/s1.

What are the key properties of 5-(3-dimethoxyphosphoryl-5-ethoxyphenyl)-N-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]octanoyl]amino]methyl]furan-2-carboxamide?

5-(3-dimethoxyphosphoryl-5-ethoxyphenyl)-N-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]octanoyl]amino]methyl]furan-2-carboxamide has a molecular weight of 595.63 g/mol, XLogP of 4.47, 19 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-dimethoxyphosphoryl-5-ethoxyphenyl)-N-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]octanoyl]amino]methyl]furan-2-carboxamide is sourced from PubChem (CID 146199638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).