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

C25H36N3O9P — CID 118225779

IUPAC[2-ethoxy-4-[5-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]phenyl]phosphonic acid
SMILESCCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(P(=O)(O)O)c(OCC)c2)o1)[C@@H](CC)N(O)C=O
InChIInChI=1S/C25H36N3O9P/c1-4-7-8-9-18(19(5-2)28(32)16-29)24(30)26-15-27-25(31)21-12-11-20(37-21)17-10-13-23(38(33,34)35)22(14-17)36-6-3/h10-14,16,18-19,32H,4-9,15H2,1-3H3,(H,26,30)(H,27,31)(H2,33,34,35)/t18-,19-/m1/s1
InChIKeyFGXIOOMXSBYXDY-RTBURBONSA-N
MW553.55 g/mol
LogP2.77
Rot. Bonds16

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

[2-ethoxy-4-[5-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]phenyl]phosphonic acid (PubChem CID 118225779) has the molecular formula C25H36N3O9P and a molecular weight of 553.55 g/mol. Its IUPAC name is [2-ethoxy-4-[5-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]phenyl]phosphonic acid.

Molecular Properties

Compound Name[2-ethoxy-4-[5-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]phenyl]phosphonic acid
PubChem CID118225779
Molecular FormulaC25H36N3O9P
Molecular Weight553.55 g/mol
Exact Mass553.22
IUPAC Name[2-ethoxy-4-[5-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]phenyl]phosphonic acid
SMILESCCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(P(=O)(O)O)c(OCC)c2)o1)[C@@H](CC)N(O)C=O
InChIInChI=1S/C25H36N3O9P/c1-4-7-8-9-18(19(5-2)28(32)16-29)24(30)26-15-27-25(31)21-12-11-20(37-21)17-10-13-23(38(33,34)35)22(14-17)36-6-3/h10-14,16,18-19,32H,4-9,15H2,1-3H3,(H,26,30)(H,27,31)(H2,33,34,35)/t18-,19-/m1/s1
InChIKeyFGXIOOMXSBYXDY-RTBURBONSA-N
XLogP2.77
TPSA178.64 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.55
LogP ≤ 52.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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'}

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Frequently Asked Questions

What is the IUPAC name of [2-ethoxy-4-[5-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]phenyl]phosphonic acid?
The IUPAC name of [2-ethoxy-4-[5-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]phenyl]phosphonic acid (CID 118225779) is [2-ethoxy-4-[5-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]phenyl]phosphonic acid.
What is the SMILES notation for [2-ethoxy-4-[5-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]phenyl]phosphonic acid?
The canonical SMILES for [2-ethoxy-4-[5-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]phenyl]phosphonic acid is CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(P(=O)(O)O)c(OCC)c2)o1)[C@@H](CC)N(O)C=O.
What is the InChIKey of [2-ethoxy-4-[5-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]phenyl]phosphonic acid?
The InChIKey is FGXIOOMXSBYXDY-RTBURBONSA-N. The full InChI is InChI=1S/C25H36N3O9P/c1-4-7-8-9-18(19(5-2)28(32)16-29)24(30)26-15-27-25(31)21-12-11-20(37-21)17-10-13-23(38(33,34)35)22(14-17)36-6-3/h10-14,16,18-19,32H,4-9,15H2,1-3H3,(H,26,30)(H,27,31)(H2,33,34,35)/t18-,19-/m1/s1.
What are the key properties of [2-ethoxy-4-[5-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]phenyl]phosphonic acid?
[2-ethoxy-4-[5-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]phenyl]phosphonic acid has a molecular weight of 553.55 g/mol, XLogP of 2.77, 16 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethoxy-4-[5-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]phenyl]phosphonic acid is sourced from PubChem (CID 118225779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).