2-[2-ethoxy-4-[5-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]phenyl]acetic acid

C27H37N3O8 — CID 118225987

About 2-[2-ethoxy-4-[5-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]phenyl]acetic acid

2-[2-ethoxy-4-[5-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]phenyl]acetic acid (PubChem CID 118225987) has the molecular formula C27H37N3O8 and a molecular weight of 531.61 g/mol. Its IUPAC name is 2-[2-ethoxy-4-[5-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-ethoxy-4-[5-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]phenyl]acetic acid
• PubChem CID: 118225987
• Molecular Formula: C27H37N3O8
• Molecular Weight: 531.61 g/mol
• Exact Mass: 531.26
• IUPAC Name: 2-[2-ethoxy-4-[5-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]phenyl]acetic acid
• SMILES: CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(CC(=O)O)c(OCC)c2)o1)[C@@H](CC)N(O)C=O
• InChI: InChI=1S/C27H37N3O8/c1-4-7-8-9-20(21(5-2)30(36)17-31)26(34)28-16-29-27(35)23-13-12-22(38-23)18-10-11-19(15-25(32)33)24(14-18)37-6-3/h10-14,17,20-21,36H,4-9,15-16H2,1-3H3,(H,28,34)(H,29,35)(H,32,33)/t20-,21-/m1/s1
• InChIKey: DEOXMRIOTCQUHQ-NHCUHLMSSA-N
• XLogP: 3.60
• TPSA: 158.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.61
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	4
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 2-[2-ethoxy-4-[5-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]phenyl]acetic acid?

The IUPAC name of 2-[2-ethoxy-4-[5-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]phenyl]acetic acid (CID 118225987) is 2-[2-ethoxy-4-[5-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]phenyl]acetic acid.

What is the SMILES notation for 2-[2-ethoxy-4-[5-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]phenyl]acetic acid?

The canonical SMILES for 2-[2-ethoxy-4-[5-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]phenyl]acetic acid is CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(CC(=O)O)c(OCC)c2)o1)[C@@H](CC)N(O)C=O.

What is the InChIKey of 2-[2-ethoxy-4-[5-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]phenyl]acetic acid?

The InChIKey is DEOXMRIOTCQUHQ-NHCUHLMSSA-N. The full InChI is InChI=1S/C27H37N3O8/c1-4-7-8-9-20(21(5-2)30(36)17-31)26(34)28-16-29-27(35)23-13-12-22(38-23)18-10-11-19(15-25(32)33)24(14-18)37-6-3/h10-14,17,20-21,36H,4-9,15-16H2,1-3H3,(H,28,34)(H,29,35)(H,32,33)/t20-,21-/m1/s1.

What are the key properties of 2-[2-ethoxy-4-[5-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]phenyl]acetic acid?

2-[2-ethoxy-4-[5-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]phenyl]acetic acid has a molecular weight of 531.61 g/mol, XLogP of 3.60, 17 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-ethoxy-4-[5-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]phenyl]acetic acid is sourced from PubChem (CID 118225987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).