N-hydroxy-N',2-dimethyl-2-[methyl-[4-[2-[4-[(oxan-4-ylamino)methyl]phenyl]ethynyl]benzoyl]amino]propanediamide

C27H32N4O5 — CID 138673247

IUPACN-hydroxy-N',2-dimethyl-2-[methyl-[4-[2-[4-[(oxan-4-ylamino)methyl]phenyl]ethynyl]benzoyl]amino]propanediamide
SMILESCNC(=O)C(C)(C(=O)NO)N(C)C(=O)c1ccc(C#Cc2ccc(CNC3CCOCC3)cc2)cc1
InChIInChI=1S/C27H32N4O5/c1-27(25(33)28-2,26(34)30-35)31(3)24(32)22-12-10-20(11-13-22)5-4-19-6-8-21(9-7-19)18-29-23-14-16-36-17-15-23/h6-13,23,29,35H,14-18H2,1-3H3,(H,28,33)(H,30,34)
InChIKeyXZCLNQKGYBNQGN-UHFFFAOYSA-N
MW492.58 g/mol
LogP1.44
Rot. Bonds7

About N-hydroxy-N',2-dimethyl-2-[methyl-[4-[2-[4-[(oxan-4-ylamino)methyl]phenyl]ethynyl]benzoyl]amino]propanediamide

N-hydroxy-N',2-dimethyl-2-[methyl-[4-[2-[4-[(oxan-4-ylamino)methyl]phenyl]ethynyl]benzoyl]amino]propanediamide (PubChem CID 138673247) has the molecular formula C27H32N4O5 and a molecular weight of 492.58 g/mol. Its IUPAC name is N-hydroxy-N',2-dimethyl-2-[methyl-[4-[2-[4-[(oxan-4-ylamino)methyl]phenyl]ethynyl]benzoyl]amino]propanediamide.

Molecular Properties

Compound NameN-hydroxy-N',2-dimethyl-2-[methyl-[4-[2-[4-[(oxan-4-ylamino)methyl]phenyl]ethynyl]benzoyl]amino]propanediamide
PubChem CID138673247
Molecular FormulaC27H32N4O5
Molecular Weight492.58 g/mol
Exact Mass492.24
IUPAC NameN-hydroxy-N',2-dimethyl-2-[methyl-[4-[2-[4-[(oxan-4-ylamino)methyl]phenyl]ethynyl]benzoyl]amino]propanediamide
SMILESCNC(=O)C(C)(C(=O)NO)N(C)C(=O)c1ccc(C#Cc2ccc(CNC3CCOCC3)cc2)cc1
InChIInChI=1S/C27H32N4O5/c1-27(25(33)28-2,26(34)30-35)31(3)24(32)22-12-10-20(11-13-22)5-4-19-6-8-21(9-7-19)18-29-23-14-16-36-17-15-23/h6-13,23,29,35H,14-18H2,1-3H3,(H,28,33)(H,30,34)
InChIKeyXZCLNQKGYBNQGN-UHFFFAOYSA-N
XLogP1.44
TPSA120.00 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 51.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-hydroxy-N',2-dimethyl-2-[methyl-[4-[2-[4-[(oxolan-3-ylamino)methyl]phenyl]ethynyl]benzoyl]amino]propanediamide
CID 138673217
2-[[4-[2-[4-[[cyclopropyl(methyl)amino]methyl]phenyl]ethynyl]benzoyl]-methylamino]-N-hydroxy-N',2-dimethylpropanediamide
CID 89413419
(2S)-N-hydroxy-N',2-dimethyl-2-[methyl-[4-[2-[4-[(2-methylpropylamino)methyl]phenyl]ethynyl]benzoyl]amino]propanediamide
CID 89413561
(2S)-N-hydroxy-N',2-dimethyl-2-[methyl-[4-[2-[4-[2-(1,4-oxazepan-4-yl)ethyl]phenyl]ethynyl]benzoyl]amino]propanediamide
CID 89413155
(2S)-2-[[4-[2-[4-[(3-fluoroazetidin-1-yl)methyl]phenyl]ethynyl]benzoyl]-methylamino]-N-hydroxy-N',2-dimethylpropanediamide
CID 89413203
(2S)-N-hydroxy-2-[[4-[2-[4-[(3-methoxypropylamino)methyl]phenyl]ethynyl]benzoyl]-methylamino]-N',2-dimethylpropanediamide
CID 89413535
N-hydroxy-2-[[4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]benzoyl]-methylamino]-N',2-dimethylpropanediamide
CID 78127539
(2S)-2-[[4-[2-(1,3-benzodioxol-5-yl)ethynyl]benzoyl]-methylamino]-N-hydroxy-N',2-dimethylpropanediamide
CID 89412990
N-hydroxy-2-[[4-[2-[4-[2-(3-methoxyazetidin-1-yl)ethyl]phenyl]ethynyl]benzoyl]-methylamino]-N',2-dimethylpropanediamide
CID 138673228
(2S)-N-hydroxy-2-[[4-[2-[4-[2-(3-methoxyazetidin-1-yl)ethyl]phenyl]ethynyl]benzoyl]-methylamino]-N',2-dimethylpropanediamide
CID 89413123
N-hydroxy-2-[[4-(4-hydroxybut-1-ynyl)benzoyl]-methylamino]-N',2-dimethylpropanediamide
CID 130207812
2-[[4-[2-[4-[(cyclopentylamino)methyl]phenyl]ethynyl]benzoyl]-methylamino]-N-hydroxy-N'-methylpropanediamide
CID 89413183

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-N',2-dimethyl-2-[methyl-[4-[2-[4-[(oxan-4-ylamino)methyl]phenyl]ethynyl]benzoyl]amino]propanediamide?
The IUPAC name of N-hydroxy-N',2-dimethyl-2-[methyl-[4-[2-[4-[(oxan-4-ylamino)methyl]phenyl]ethynyl]benzoyl]amino]propanediamide (CID 138673247) is N-hydroxy-N',2-dimethyl-2-[methyl-[4-[2-[4-[(oxan-4-ylamino)methyl]phenyl]ethynyl]benzoyl]amino]propanediamide.
What is the SMILES notation for N-hydroxy-N',2-dimethyl-2-[methyl-[4-[2-[4-[(oxan-4-ylamino)methyl]phenyl]ethynyl]benzoyl]amino]propanediamide?
The canonical SMILES for N-hydroxy-N',2-dimethyl-2-[methyl-[4-[2-[4-[(oxan-4-ylamino)methyl]phenyl]ethynyl]benzoyl]amino]propanediamide is CNC(=O)C(C)(C(=O)NO)N(C)C(=O)c1ccc(C#Cc2ccc(CNC3CCOCC3)cc2)cc1.
What is the InChIKey of N-hydroxy-N',2-dimethyl-2-[methyl-[4-[2-[4-[(oxan-4-ylamino)methyl]phenyl]ethynyl]benzoyl]amino]propanediamide?
The InChIKey is XZCLNQKGYBNQGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O5/c1-27(25(33)28-2,26(34)30-35)31(3)24(32)22-12-10-20(11-13-22)5-4-19-6-8-21(9-7-19)18-29-23-14-16-36-17-15-23/h6-13,23,29,35H,14-18H2,1-3H3,(H,28,33)(H,30,34).
What are the key properties of N-hydroxy-N',2-dimethyl-2-[methyl-[4-[2-[4-[(oxan-4-ylamino)methyl]phenyl]ethynyl]benzoyl]amino]propanediamide?
N-hydroxy-N',2-dimethyl-2-[methyl-[4-[2-[4-[(oxan-4-ylamino)methyl]phenyl]ethynyl]benzoyl]amino]propanediamide has a molecular weight of 492.58 g/mol, XLogP of 1.44, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-N',2-dimethyl-2-[methyl-[4-[2-[4-[(oxan-4-ylamino)methyl]phenyl]ethynyl]benzoyl]amino]propanediamide is sourced from PubChem (CID 138673247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).