5-bromo-N-[[2-[[formyl(phenylmethoxy)amino]methyl]heptanoylamino]methyl]furan-2-carboxamide

C22H28BrN3O5 — CID 118225866

IUPAC5-bromo-N-[[2-[[formyl(phenylmethoxy)amino]methyl]heptanoylamino]methyl]furan-2-carboxamide
SMILESCCCCCC(CN(C=O)OCc1ccccc1)C(=O)NCNC(=O)c1ccc(Br)o1
InChIInChI=1S/C22H28BrN3O5/c1-2-3-5-10-18(13-26(16-27)30-14-17-8-6-4-7-9-17)21(28)24-15-25-22(29)19-11-12-20(23)31-19/h4,6-9,11-12,16,18H,2-3,5,10,13-15H2,1H3,(H,24,28)(H,25,29)
InChIKeyLYRAIHQUYZJDIA-UHFFFAOYSA-N
MW494.39 g/mol
LogP3.63
Rot. Bonds14

About 5-bromo-N-[[2-[[formyl(phenylmethoxy)amino]methyl]heptanoylamino]methyl]furan-2-carboxamide

5-bromo-N-[[2-[[formyl(phenylmethoxy)amino]methyl]heptanoylamino]methyl]furan-2-carboxamide (PubChem CID 118225866) has the molecular formula C22H28BrN3O5 and a molecular weight of 494.39 g/mol. Its IUPAC name is 5-bromo-N-[[2-[[formyl(phenylmethoxy)amino]methyl]heptanoylamino]methyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[[2-[[formyl(phenylmethoxy)amino]methyl]heptanoylamino]methyl]furan-2-carboxamide
PubChem CID118225866
Molecular FormulaC22H28BrN3O5
Molecular Weight494.39 g/mol
Exact Mass493.12
IUPAC Name5-bromo-N-[[2-[[formyl(phenylmethoxy)amino]methyl]heptanoylamino]methyl]furan-2-carboxamide
SMILESCCCCCC(CN(C=O)OCc1ccccc1)C(=O)NCNC(=O)c1ccc(Br)o1
InChIInChI=1S/C22H28BrN3O5/c1-2-3-5-10-18(13-26(16-27)30-14-17-8-6-4-7-9-17)21(28)24-15-25-22(29)19-11-12-20(23)31-19/h4,6-9,11-12,16,18H,2-3,5,10,13-15H2,1H3,(H,24,28)(H,25,29)
InChIKeyLYRAIHQUYZJDIA-UHFFFAOYSA-N
XLogP3.63
TPSA100.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.39
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]heptanoyl]amino]methyl]-5-(6-methoxy-2-pyridinyl)furan-2-carboxamide
CID 118230838
N-[[2-[[formyl(phenylmethoxy)amino]methyl]heptanoylamino]methyl]-5-[3-(methylsulfamoyl)phenyl]furan-2-carboxamide
CID 122699079
5-(2,5-dimethoxyphenyl)-N-[[[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]heptanoyl]amino]methyl]furan-2-carboxamide
CID 122699029
5-(3-cyanophenyl)-N-[[[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]heptanoyl]amino]methyl]furan-2-carboxamide
CID 118229730
5-(2,5-dimethoxyphenyl)-N-[[[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]octanoyl]amino]methyl]furan-2-carboxamide
CID 146199585
N-[[[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]heptanoyl]amino]methyl]-5-[3-(2,2,2-trifluoroethoxy)phenyl]furan-2-carboxamide
CID 118230978
N-[[[2-[[formyl(phenylmethoxy)amino]methyl]-4-phenylbutanoyl]amino]methyl]-5-phenylfuran-2-carboxamide
CID 122698986
3-(3-ethenylphenyl)-N-[[[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]heptanoyl]amino]methyl]benzamide
CID 145227985
2-[[formyl(phenylmethoxy)amino]methyl]-N-[[1-[5-[3-(2-oxopropyl)phenyl]furan-2-yl]ethenylamino]methyl]heptanamide
CID 144883839
2-[[formyl(phenylmethoxy)amino]methyl]hexanoic acid
CID 22256535
N-[[[2-(cyclopentylmethyl)-3-[formyl(phenylmethoxy)amino]propanoyl]amino]methyl]-5-phenylfuran-2-carboxamide
CID 122699037
N-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methyl]-5-[3-(phosphorosooxymethyl)phenyl]furan-2-carboxamide
CID 122699015

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[[2-[[formyl(phenylmethoxy)amino]methyl]heptanoylamino]methyl]furan-2-carboxamide?
The IUPAC name of 5-bromo-N-[[2-[[formyl(phenylmethoxy)amino]methyl]heptanoylamino]methyl]furan-2-carboxamide (CID 118225866) is 5-bromo-N-[[2-[[formyl(phenylmethoxy)amino]methyl]heptanoylamino]methyl]furan-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[[2-[[formyl(phenylmethoxy)amino]methyl]heptanoylamino]methyl]furan-2-carboxamide?
The canonical SMILES for 5-bromo-N-[[2-[[formyl(phenylmethoxy)amino]methyl]heptanoylamino]methyl]furan-2-carboxamide is CCCCCC(CN(C=O)OCc1ccccc1)C(=O)NCNC(=O)c1ccc(Br)o1.
What is the InChIKey of 5-bromo-N-[[2-[[formyl(phenylmethoxy)amino]methyl]heptanoylamino]methyl]furan-2-carboxamide?
The InChIKey is LYRAIHQUYZJDIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28BrN3O5/c1-2-3-5-10-18(13-26(16-27)30-14-17-8-6-4-7-9-17)21(28)24-15-25-22(29)19-11-12-20(23)31-19/h4,6-9,11-12,16,18H,2-3,5,10,13-15H2,1H3,(H,24,28)(H,25,29).
What are the key properties of 5-bromo-N-[[2-[[formyl(phenylmethoxy)amino]methyl]heptanoylamino]methyl]furan-2-carboxamide?
5-bromo-N-[[2-[[formyl(phenylmethoxy)amino]methyl]heptanoylamino]methyl]furan-2-carboxamide has a molecular weight of 494.39 g/mol, XLogP of 3.63, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[[2-[[formyl(phenylmethoxy)amino]methyl]heptanoylamino]methyl]furan-2-carboxamide is sourced from PubChem (CID 118225866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).