[2-ethoxy-4-[3-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]phenyl]phenyl]phosphonic acid

C27H38N3O8P — CID 154505329

About [2-ethoxy-4-[3-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]phenyl]phenyl]phosphonic acid

[2-ethoxy-4-[3-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]phenyl]phenyl]phosphonic acid (PubChem CID 154505329) has the molecular formula C27H38N3O8P and a molecular weight of 563.59 g/mol. Its IUPAC name is [2-ethoxy-4-[3-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]phenyl]phenyl]phosphonic acid.

Molecular Properties

• Compound Name: [2-ethoxy-4-[3-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]phenyl]phenyl]phosphonic acid
• PubChem CID: 154505329
• Molecular Formula: C27H38N3O8P
• Molecular Weight: 563.59 g/mol
• Exact Mass: 563.24
• IUPAC Name: [2-ethoxy-4-[3-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]phenyl]phenyl]phosphonic acid
• SMILES: CCCCC[C@@H](C(=O)NCNC(=O)c1cccc(-c2ccc(P(=O)(O)O)c(OCC)c2)c1)[C@@H](CC)N(O)C=O
• InChI: InChI=1S/C27H38N3O8P/c1-4-7-8-12-22(23(5-2)30(34)18-31)27(33)29-17-28-26(32)21-11-9-10-19(15-21)20-13-14-25(39(35,36)37)24(16-20)38-6-3/h9-11,13-16,18,22-23,34H,4-8,12,17H2,1-3H3,(H,28,32)(H,29,33)(H2,35,36,37)/t22-,23-/m1/s1
• InChIKey: QKGAJYRKHWRULS-DHIUTWEWSA-N
• XLogP: 3.18
• TPSA: 165.50 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.59
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

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-[3-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]phenyl]phenyl]phosphonic acid?

The IUPAC name of [2-ethoxy-4-[3-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]phenyl]phenyl]phosphonic acid (CID 154505329) is [2-ethoxy-4-[3-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]phenyl]phenyl]phosphonic acid.

What is the SMILES notation for [2-ethoxy-4-[3-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]phenyl]phenyl]phosphonic acid?

The canonical SMILES for [2-ethoxy-4-[3-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]phenyl]phenyl]phosphonic acid is CCCCC[C@@H](C(=O)NCNC(=O)c1cccc(-c2ccc(P(=O)(O)O)c(OCC)c2)c1)[C@@H](CC)N(O)C=O.

What is the InChIKey of [2-ethoxy-4-[3-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]phenyl]phenyl]phosphonic acid?

The InChIKey is QKGAJYRKHWRULS-DHIUTWEWSA-N. The full InChI is InChI=1S/C27H38N3O8P/c1-4-7-8-12-22(23(5-2)30(34)18-31)27(33)29-17-28-26(32)21-11-9-10-19(15-21)20-13-14-25(39(35,36)37)24(16-20)38-6-3/h9-11,13-16,18,22-23,34H,4-8,12,17H2,1-3H3,(H,28,32)(H,29,33)(H2,35,36,37)/t22-,23-/m1/s1.

What are the key properties of [2-ethoxy-4-[3-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]phenyl]phenyl]phosphonic acid?

[2-ethoxy-4-[3-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]phenyl]phenyl]phosphonic acid has a molecular weight of 563.59 g/mol, XLogP of 3.18, 16 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-ethoxy-4-[3-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]phenyl]phenyl]phosphonic acid is sourced from PubChem (CID 154505329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).