N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[[2-[methyl(pyridin-2-ylmethyl)amino]acetyl]amino]phenyl]benzamide

C26H29N5O5 — CID 88587204

IUPACN-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[[2-[methyl(pyridin-2-ylmethyl)amino]acetyl]amino]phenyl]benzamide
SMILESC[C@@H](O)[C@H](NC(=O)c1ccc(-c2ccc(NC(=O)CN(C)Cc3ccccn3)cc2)cc1)C(=O)NO
InChIInChI=1S/C26H29N5O5/c1-17(32)24(26(35)30-36)29-25(34)20-8-6-18(7-9-20)19-10-12-21(13-11-19)28-23(33)16-31(2)15-22-5-3-4-14-27-22/h3-14,17,24,32,36H,15-16H2,1-2H3,(H,28,33)(H,29,34)(H,30,35)/t17-,24+/m1/s1
InChIKeyCTBCHBKAFBRXGX-OSPHWJPCSA-N
MW491.55 g/mol
LogP1.80
Rot. Bonds10

About N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[[2-[methyl(pyridin-2-ylmethyl)amino]acetyl]amino]phenyl]benzamide

N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[[2-[methyl(pyridin-2-ylmethyl)amino]acetyl]amino]phenyl]benzamide (PubChem CID 88587204) has the molecular formula C26H29N5O5 and a molecular weight of 491.55 g/mol. Its IUPAC name is N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[[2-[methyl(pyridin-2-ylmethyl)amino]acetyl]amino]phenyl]benzamide.

Molecular Properties

Compound NameN-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[[2-[methyl(pyridin-2-ylmethyl)amino]acetyl]amino]phenyl]benzamide
PubChem CID88587204
Molecular FormulaC26H29N5O5
Molecular Weight491.55 g/mol
Exact Mass491.22
IUPAC NameN-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[[2-[methyl(pyridin-2-ylmethyl)amino]acetyl]amino]phenyl]benzamide
SMILESC[C@@H](O)[C@H](NC(=O)c1ccc(-c2ccc(NC(=O)CN(C)Cc3ccccn3)cc2)cc1)C(=O)NO
InChIInChI=1S/C26H29N5O5/c1-17(32)24(26(35)30-36)29-25(34)20-8-6-18(7-9-20)19-10-12-21(13-11-19)28-23(33)16-31(2)15-22-5-3-4-14-27-22/h3-14,17,24,32,36H,15-16H2,1-2H3,(H,28,33)(H,29,34)(H,30,35)/t17-,24+/m1/s1
InChIKeyCTBCHBKAFBRXGX-OSPHWJPCSA-N
XLogP1.80
TPSA143.89 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.55
LogP ≤ 51.80
H-Bond Donors ≤ 55
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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Related Compounds

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4-[2-[4-[[2-[ethyl(methyl)amino]acetyl]amino]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;methane
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4-[4-[[2-(cyclopentylamino)acetyl]amino]phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
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N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[[2-[[2-(trifluoromethyl)phenyl]methylamino]acetyl]amino]phenyl]benzamide
CID 87199781
4-[2-[4-[[2-[hexyl(methyl)amino]acetyl]amino]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
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4-[4-[[2-(hexylamino)acetyl]amino]phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
CID 87199602
N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[4-[[2-[methyl-[(2-methylphenyl)methyl]amino]acetyl]amino]phenyl]ethynyl]benzamide
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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[[2-[methyl(pyridin-2-ylmethyl)amino]acetyl]amino]phenyl]benzamide?
The IUPAC name of N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[[2-[methyl(pyridin-2-ylmethyl)amino]acetyl]amino]phenyl]benzamide (CID 88587204) is N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[[2-[methyl(pyridin-2-ylmethyl)amino]acetyl]amino]phenyl]benzamide.
What is the SMILES notation for N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[[2-[methyl(pyridin-2-ylmethyl)amino]acetyl]amino]phenyl]benzamide?
The canonical SMILES for N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[[2-[methyl(pyridin-2-ylmethyl)amino]acetyl]amino]phenyl]benzamide is C[C@@H](O)[C@H](NC(=O)c1ccc(-c2ccc(NC(=O)CN(C)Cc3ccccn3)cc2)cc1)C(=O)NO.
What is the InChIKey of N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[[2-[methyl(pyridin-2-ylmethyl)amino]acetyl]amino]phenyl]benzamide?
The InChIKey is CTBCHBKAFBRXGX-OSPHWJPCSA-N. The full InChI is InChI=1S/C26H29N5O5/c1-17(32)24(26(35)30-36)29-25(34)20-8-6-18(7-9-20)19-10-12-21(13-11-19)28-23(33)16-31(2)15-22-5-3-4-14-27-22/h3-14,17,24,32,36H,15-16H2,1-2H3,(H,28,33)(H,29,34)(H,30,35)/t17-,24+/m1/s1.
What are the key properties of N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[[2-[methyl(pyridin-2-ylmethyl)amino]acetyl]amino]phenyl]benzamide?
N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[[2-[methyl(pyridin-2-ylmethyl)amino]acetyl]amino]phenyl]benzamide has a molecular weight of 491.55 g/mol, XLogP of 1.80, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[[2-[methyl(pyridin-2-ylmethyl)amino]acetyl]amino]phenyl]benzamide is sourced from PubChem (CID 88587204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).