N,2-dihydroxy-N'-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-3-[[4-(oxidoamino)phenyl]methyl]butanediamide

C21H25N4O6- — CID 163545836

IUPACN,2-dihydroxy-N'-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-3-[[4-(oxidoamino)phenyl]methyl]butanediamide
SMILESCNC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccc(N[O-])cc1)C(O)C(=O)NO
InChIInChI=1S/C21H25N4O6/c1-22-20(28)17(12-13-5-3-2-4-6-13)23-19(27)16(18(26)21(29)25-31)11-14-7-9-15(24-30)10-8-14/h2-10,16-18,24,26,31H,11-12H2,1H3,(H,22,28)(H,23,27)(H,25,29)/q-1
InChIKeyFMUZIFOESQMXBJ-UHFFFAOYSA-N
MW429.45 g/mol
LogP0.09
Rot. Bonds10

About N,2-dihydroxy-N'-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-3-[[4-(oxidoamino)phenyl]methyl]butanediamide

N,2-dihydroxy-N'-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-3-[[4-(oxidoamino)phenyl]methyl]butanediamide (PubChem CID 163545836) has the molecular formula C21H25N4O6- and a molecular weight of 429.45 g/mol. Its IUPAC name is N,2-dihydroxy-N'-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-3-[[4-(oxidoamino)phenyl]methyl]butanediamide.

Molecular Properties

Compound NameN,2-dihydroxy-N'-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-3-[[4-(oxidoamino)phenyl]methyl]butanediamide
PubChem CID163545836
Molecular FormulaC21H25N4O6-
Molecular Weight429.45 g/mol
Exact Mass429.18
IUPAC NameN,2-dihydroxy-N'-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-3-[[4-(oxidoamino)phenyl]methyl]butanediamide
SMILESCNC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccc(N[O-])cc1)C(O)C(=O)NO
InChIInChI=1S/C21H25N4O6/c1-22-20(28)17(12-13-5-3-2-4-6-13)23-19(27)16(18(26)21(29)25-31)11-14-7-9-15(24-30)10-8-14/h2-10,16-18,24,26,31H,11-12H2,1H3,(H,22,28)(H,23,27)(H,25,29)/q-1
InChIKeyFMUZIFOESQMXBJ-UHFFFAOYSA-N
XLogP0.09
TPSA162.85 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.45
LogP ≤ 50.09
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 N,2-dihydroxy-N'-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-3-[[4-(oxidoamino)phenyl]methyl]butanediamide?
The IUPAC name of N,2-dihydroxy-N'-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-3-[[4-(oxidoamino)phenyl]methyl]butanediamide (CID 163545836) is N,2-dihydroxy-N'-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-3-[[4-(oxidoamino)phenyl]methyl]butanediamide.
What is the SMILES notation for N,2-dihydroxy-N'-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-3-[[4-(oxidoamino)phenyl]methyl]butanediamide?
The canonical SMILES for N,2-dihydroxy-N'-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-3-[[4-(oxidoamino)phenyl]methyl]butanediamide is CNC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccc(N[O-])cc1)C(O)C(=O)NO.
What is the InChIKey of N,2-dihydroxy-N'-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-3-[[4-(oxidoamino)phenyl]methyl]butanediamide?
The InChIKey is FMUZIFOESQMXBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N4O6/c1-22-20(28)17(12-13-5-3-2-4-6-13)23-19(27)16(18(26)21(29)25-31)11-14-7-9-15(24-30)10-8-14/h2-10,16-18,24,26,31H,11-12H2,1H3,(H,22,28)(H,23,27)(H,25,29)/q-1.
What are the key properties of N,2-dihydroxy-N'-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-3-[[4-(oxidoamino)phenyl]methyl]butanediamide?
N,2-dihydroxy-N'-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-3-[[4-(oxidoamino)phenyl]methyl]butanediamide has a molecular weight of 429.45 g/mol, XLogP of 0.09, 10 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,2-dihydroxy-N'-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-3-[[4-(oxidoamino)phenyl]methyl]butanediamide is sourced from PubChem (CID 163545836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).