N-hydroxy-N',2-dimethyl-2-[methyl-[4-[2-[4-[(oxolan-3-ylamino)methyl]phenyl]ethynyl]benzoyl]amino]propanediamide

C26H30N4O5 — CID 138673217

IUPACN-hydroxy-N',2-dimethyl-2-[methyl-[4-[2-[4-[(oxolan-3-ylamino)methyl]phenyl]ethynyl]benzoyl]amino]propanediamide
SMILESCNC(=O)C(C)(C(=O)NO)N(C)C(=O)c1ccc(C#Cc2ccc(CNC3CCOC3)cc2)cc1
InChIInChI=1S/C26H30N4O5/c1-26(24(32)27-2,25(33)29-34)30(3)23(31)21-12-10-19(11-13-21)5-4-18-6-8-20(9-7-18)16-28-22-14-15-35-17-22/h6-13,22,28,34H,14-17H2,1-3H3,(H,27,32)(H,29,33)
InChIKeyLXUIXBRSCUODSC-UHFFFAOYSA-N
MW478.55 g/mol
LogP1.05
Rot. Bonds7

About N-hydroxy-N',2-dimethyl-2-[methyl-[4-[2-[4-[(oxolan-3-ylamino)methyl]phenyl]ethynyl]benzoyl]amino]propanediamide

N-hydroxy-N',2-dimethyl-2-[methyl-[4-[2-[4-[(oxolan-3-ylamino)methyl]phenyl]ethynyl]benzoyl]amino]propanediamide (PubChem CID 138673217) has the molecular formula C26H30N4O5 and a molecular weight of 478.55 g/mol. Its IUPAC name is N-hydroxy-N',2-dimethyl-2-[methyl-[4-[2-[4-[(oxolan-3-ylamino)methyl]phenyl]ethynyl]benzoyl]amino]propanediamide.

Molecular Properties

Compound NameN-hydroxy-N',2-dimethyl-2-[methyl-[4-[2-[4-[(oxolan-3-ylamino)methyl]phenyl]ethynyl]benzoyl]amino]propanediamide
PubChem CID138673217
Molecular FormulaC26H30N4O5
Molecular Weight478.55 g/mol
Exact Mass478.22
IUPAC NameN-hydroxy-N',2-dimethyl-2-[methyl-[4-[2-[4-[(oxolan-3-ylamino)methyl]phenyl]ethynyl]benzoyl]amino]propanediamide
SMILESCNC(=O)C(C)(C(=O)NO)N(C)C(=O)c1ccc(C#Cc2ccc(CNC3CCOC3)cc2)cc1
InChIInChI=1S/C26H30N4O5/c1-26(24(32)27-2,25(33)29-34)30(3)23(31)21-12-10-19(11-13-21)5-4-18-6-8-20(9-7-18)16-28-22-14-15-35-17-22/h6-13,22,28,34H,14-17H2,1-3H3,(H,27,32)(H,29,33)
InChIKeyLXUIXBRSCUODSC-UHFFFAOYSA-N
XLogP1.05
TPSA120.00 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 51.05
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-[(oxan-4-ylamino)methyl]phenyl]ethynyl]benzoyl]amino]propanediamide
CID 138673247
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)-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
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
(2S)-2-[[4-[2-[5-(ethoxymethyl)furan-3-yl]ethynyl]benzoyl]-methylamino]-N-hydroxy-N',2-dimethylpropanediamide
CID 89413657
(2S)-2-[[4-[2-[4-(1,2-dihydroxyethyl)-3-fluorophenyl]ethynyl]benzoyl]-methylamino]-N-hydroxy-N',2-dimethylpropanediamide
CID 90436374

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-N',2-dimethyl-2-[methyl-[4-[2-[4-[(oxolan-3-ylamino)methyl]phenyl]ethynyl]benzoyl]amino]propanediamide?
The IUPAC name of N-hydroxy-N',2-dimethyl-2-[methyl-[4-[2-[4-[(oxolan-3-ylamino)methyl]phenyl]ethynyl]benzoyl]amino]propanediamide (CID 138673217) is N-hydroxy-N',2-dimethyl-2-[methyl-[4-[2-[4-[(oxolan-3-ylamino)methyl]phenyl]ethynyl]benzoyl]amino]propanediamide.
What is the SMILES notation for N-hydroxy-N',2-dimethyl-2-[methyl-[4-[2-[4-[(oxolan-3-ylamino)methyl]phenyl]ethynyl]benzoyl]amino]propanediamide?
The canonical SMILES for N-hydroxy-N',2-dimethyl-2-[methyl-[4-[2-[4-[(oxolan-3-ylamino)methyl]phenyl]ethynyl]benzoyl]amino]propanediamide is CNC(=O)C(C)(C(=O)NO)N(C)C(=O)c1ccc(C#Cc2ccc(CNC3CCOC3)cc2)cc1.
What is the InChIKey of N-hydroxy-N',2-dimethyl-2-[methyl-[4-[2-[4-[(oxolan-3-ylamino)methyl]phenyl]ethynyl]benzoyl]amino]propanediamide?
The InChIKey is LXUIXBRSCUODSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O5/c1-26(24(32)27-2,25(33)29-34)30(3)23(31)21-12-10-19(11-13-21)5-4-18-6-8-20(9-7-18)16-28-22-14-15-35-17-22/h6-13,22,28,34H,14-17H2,1-3H3,(H,27,32)(H,29,33).
What are the key properties of N-hydroxy-N',2-dimethyl-2-[methyl-[4-[2-[4-[(oxolan-3-ylamino)methyl]phenyl]ethynyl]benzoyl]amino]propanediamide?
N-hydroxy-N',2-dimethyl-2-[methyl-[4-[2-[4-[(oxolan-3-ylamino)methyl]phenyl]ethynyl]benzoyl]amino]propanediamide has a molecular weight of 478.55 g/mol, XLogP of 1.05, 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-[(oxolan-3-ylamino)methyl]phenyl]ethynyl]benzoyl]amino]propanediamide is sourced from PubChem (CID 138673217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).