2-[3-[5-[[2-[[formyl(hydroxy)amino]methyl]heptanoylamino]methylcarbamoyl]furan-2-yl]phenyl]propanoic acid

C24H31N3O7 — CID 118225719

IUPAC2-[3-[5-[[2-[[formyl(hydroxy)amino]methyl]heptanoylamino]methylcarbamoyl]furan-2-yl]phenyl]propanoic acid
SMILESCCCCCC(CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2cccc(C(C)C(=O)O)c2)o1
InChIInChI=1S/C24H31N3O7/c1-3-4-5-7-19(13-27(33)15-28)22(29)25-14-26-23(30)21-11-10-20(34-21)18-9-6-8-17(12-18)16(2)24(31)32/h6,8-12,15-16,19,33H,3-5,7,13-14H2,1-2H3,(H,25,29)(H,26,30)(H,31,32)
InChIKeyOJYJMDRAFRSACC-UHFFFAOYSA-N
MW473.53 g/mol
LogP2.98
Rot. Bonds14

About 2-[3-[5-[[2-[[formyl(hydroxy)amino]methyl]heptanoylamino]methylcarbamoyl]furan-2-yl]phenyl]propanoic acid

2-[3-[5-[[2-[[formyl(hydroxy)amino]methyl]heptanoylamino]methylcarbamoyl]furan-2-yl]phenyl]propanoic acid (PubChem CID 118225719) has the molecular formula C24H31N3O7 and a molecular weight of 473.53 g/mol. Its IUPAC name is 2-[3-[5-[[2-[[formyl(hydroxy)amino]methyl]heptanoylamino]methylcarbamoyl]furan-2-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[3-[5-[[2-[[formyl(hydroxy)amino]methyl]heptanoylamino]methylcarbamoyl]furan-2-yl]phenyl]propanoic acid
PubChem CID118225719
Molecular FormulaC24H31N3O7
Molecular Weight473.53 g/mol
Exact Mass473.22
IUPAC Name2-[3-[5-[[2-[[formyl(hydroxy)amino]methyl]heptanoylamino]methylcarbamoyl]furan-2-yl]phenyl]propanoic acid
SMILESCCCCCC(CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2cccc(C(C)C(=O)O)c2)o1
InChIInChI=1S/C24H31N3O7/c1-3-4-5-7-19(13-27(33)15-28)22(29)25-14-26-23(30)21-11-10-20(34-21)18-9-6-8-17(12-18)16(2)24(31)32/h6,8-12,15-16,19,33H,3-5,7,13-14H2,1-2H3,(H,25,29)(H,26,30)(H,31,32)
InChIKeyOJYJMDRAFRSACC-UHFFFAOYSA-N
XLogP2.98
TPSA149.18 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 52.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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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Related Compounds

5-(3-ethylphenyl)-N-[[2-[[formyl(hydroxy)amino]methyl]heptanoylamino]methyl]furan-2-carboxamide
CID 144883941
N-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methyl]-5-(3-propan-2-yloxyphenyl)furan-2-carboxamide
CID 118226212
N-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methyl]-5-[3-(phosphorosooxymethyl)phenyl]furan-2-carboxamide
CID 122699015
5-[5-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]-2-methoxybenzoic acid
CID 118226239
N-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methyl]-5-(6-methoxy-2-pyridinyl)furan-2-carboxamide
CID 118225857
N-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methyl]-5-(1-methylindazol-6-yl)furan-2-carboxamide
CID 118225800
N-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]-4-phenylbutanoyl]amino]methyl]-5-(3-methylsulfonylphenyl)furan-2-carboxamide
CID 118230872
5-(3-cyanophenyl)-N-[[[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]heptanoyl]amino]methyl]furan-2-carboxamide
CID 118229730
N-[[2-[[formyl(phenylmethoxy)amino]methyl]heptanoylamino]methyl]-5-[3-(methylsulfamoyl)phenyl]furan-2-carboxamide
CID 122699079
5-[3-(4-aminobutanoyl)-5-ethoxyphenyl]-N-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methyl]furan-2-carboxamide
CID 159180945
N-[[[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]heptanoyl]amino]methyl]-5-[3-(2,2,2-trifluoroethoxy)phenyl]furan-2-carboxamide
CID 118230978
2-fluoro-N-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methyl]-3-(3-methoxyphenyl)benzamide
CID 154505330

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-[[2-[[formyl(hydroxy)amino]methyl]heptanoylamino]methylcarbamoyl]furan-2-yl]phenyl]propanoic acid?
The IUPAC name of 2-[3-[5-[[2-[[formyl(hydroxy)amino]methyl]heptanoylamino]methylcarbamoyl]furan-2-yl]phenyl]propanoic acid (CID 118225719) is 2-[3-[5-[[2-[[formyl(hydroxy)amino]methyl]heptanoylamino]methylcarbamoyl]furan-2-yl]phenyl]propanoic acid.
What is the SMILES notation for 2-[3-[5-[[2-[[formyl(hydroxy)amino]methyl]heptanoylamino]methylcarbamoyl]furan-2-yl]phenyl]propanoic acid?
The canonical SMILES for 2-[3-[5-[[2-[[formyl(hydroxy)amino]methyl]heptanoylamino]methylcarbamoyl]furan-2-yl]phenyl]propanoic acid is CCCCCC(CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2cccc(C(C)C(=O)O)c2)o1.
What is the InChIKey of 2-[3-[5-[[2-[[formyl(hydroxy)amino]methyl]heptanoylamino]methylcarbamoyl]furan-2-yl]phenyl]propanoic acid?
The InChIKey is OJYJMDRAFRSACC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O7/c1-3-4-5-7-19(13-27(33)15-28)22(29)25-14-26-23(30)21-11-10-20(34-21)18-9-6-8-17(12-18)16(2)24(31)32/h6,8-12,15-16,19,33H,3-5,7,13-14H2,1-2H3,(H,25,29)(H,26,30)(H,31,32).
What are the key properties of 2-[3-[5-[[2-[[formyl(hydroxy)amino]methyl]heptanoylamino]methylcarbamoyl]furan-2-yl]phenyl]propanoic acid?
2-[3-[5-[[2-[[formyl(hydroxy)amino]methyl]heptanoylamino]methylcarbamoyl]furan-2-yl]phenyl]propanoic acid has a molecular weight of 473.53 g/mol, XLogP of 2.98, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-[[2-[[formyl(hydroxy)amino]methyl]heptanoylamino]methylcarbamoyl]furan-2-yl]phenyl]propanoic acid is sourced from PubChem (CID 118225719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).