N-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methyl]-5-[3-(phosphorosooxymethyl)phenyl]furan-2-carboxamide

C22H28N3O7P — CID 122699015

IUPACN-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methyl]-5-[3-(phosphorosooxymethyl)phenyl]furan-2-carboxamide
SMILESCCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2cccc(COP=O)c2)o1
InChIInChI=1S/C22H28N3O7P/c1-2-3-4-7-18(12-25(29)15-26)21(27)23-14-24-22(28)20-10-9-19(32-20)17-8-5-6-16(11-17)13-31-33-30/h5-6,8-11,15,18,29H,2-4,7,12-14H2,1H3,(H,23,27)(H,24,28)/t18-/m1/s1
InChIKeyQOTHXZBAVKHQLG-GOSISDBHSA-N
MW477.45 g/mol
LogP3.52
Rot. Bonds15

About N-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methyl]-5-[3-(phosphorosooxymethyl)phenyl]furan-2-carboxamide

N-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methyl]-5-[3-(phosphorosooxymethyl)phenyl]furan-2-carboxamide (PubChem CID 122699015) has the molecular formula C22H28N3O7P and a molecular weight of 477.45 g/mol. Its IUPAC name is N-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methyl]-5-[3-(phosphorosooxymethyl)phenyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methyl]-5-[3-(phosphorosooxymethyl)phenyl]furan-2-carboxamide
PubChem CID122699015
Molecular FormulaC22H28N3O7P
Molecular Weight477.45 g/mol
Exact Mass477.17
IUPAC NameN-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methyl]-5-[3-(phosphorosooxymethyl)phenyl]furan-2-carboxamide
SMILESCCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2cccc(COP=O)c2)o1
InChIInChI=1S/C22H28N3O7P/c1-2-3-4-7-18(12-25(29)15-26)21(27)23-14-24-22(28)20-10-9-19(32-20)17-8-5-6-16(11-17)13-31-33-30/h5-6,8-11,15,18,29H,2-4,7,12-14H2,1H3,(H,23,27)(H,24,28)/t18-/m1/s1
InChIKeyQOTHXZBAVKHQLG-GOSISDBHSA-N
XLogP3.52
TPSA138.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.45
LogP ≤ 53.52
H-Bond Donors ≤ 53
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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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
2-[3-[5-[[2-[[formyl(hydroxy)amino]methyl]heptanoylamino]methylcarbamoyl]furan-2-yl]phenyl]propanoic acid
CID 118225719
5-(3-cyanophenyl)-N-[[[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]heptanoyl]amino]methyl]furan-2-carboxamide
CID 118229730
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-[[2-[[formyl(phenylmethoxy)amino]methyl]heptanoylamino]methyl]-5-[3-(methylsulfamoyl)phenyl]furan-2-carboxamide
CID 122699079
N-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methyl]-5-(1-methylindazol-6-yl)furan-2-carboxamide
CID 118225800
N-[[[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]heptanoyl]amino]methyl]-5-[3-(2,2,2-trifluoroethoxy)phenyl]furan-2-carboxamide
CID 118230978
N-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]-4-phenylbutanoyl]amino]methyl]-5-(3-methylsulfonylphenyl)furan-2-carboxamide
CID 118230872
2-[[formyl(phenylmethoxy)amino]methyl]-N-[[1-[5-[3-(2-oxopropyl)phenyl]furan-2-yl]ethenylamino]methyl]heptanamide
CID 144883839
5-[3-(4-aminobutanoyl)-5-ethoxyphenyl]-N-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methyl]furan-2-carboxamide
CID 159180945

Frequently Asked Questions

What is the IUPAC name of N-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methyl]-5-[3-(phosphorosooxymethyl)phenyl]furan-2-carboxamide?
The IUPAC name of N-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methyl]-5-[3-(phosphorosooxymethyl)phenyl]furan-2-carboxamide (CID 122699015) is N-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methyl]-5-[3-(phosphorosooxymethyl)phenyl]furan-2-carboxamide.
What is the SMILES notation for N-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methyl]-5-[3-(phosphorosooxymethyl)phenyl]furan-2-carboxamide?
The canonical SMILES for N-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methyl]-5-[3-(phosphorosooxymethyl)phenyl]furan-2-carboxamide is CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2cccc(COP=O)c2)o1.
What is the InChIKey of N-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methyl]-5-[3-(phosphorosooxymethyl)phenyl]furan-2-carboxamide?
The InChIKey is QOTHXZBAVKHQLG-GOSISDBHSA-N. The full InChI is InChI=1S/C22H28N3O7P/c1-2-3-4-7-18(12-25(29)15-26)21(27)23-14-24-22(28)20-10-9-19(32-20)17-8-5-6-16(11-17)13-31-33-30/h5-6,8-11,15,18,29H,2-4,7,12-14H2,1H3,(H,23,27)(H,24,28)/t18-/m1/s1.
What are the key properties of N-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methyl]-5-[3-(phosphorosooxymethyl)phenyl]furan-2-carboxamide?
N-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methyl]-5-[3-(phosphorosooxymethyl)phenyl]furan-2-carboxamide has a molecular weight of 477.45 g/mol, XLogP of 3.52, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methyl]-5-[3-(phosphorosooxymethyl)phenyl]furan-2-carboxamide is sourced from PubChem (CID 122699015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).