(2S)-N-hydroxy-2-[[4-[2-[4-[(3-methoxypropylamino)methyl]phenyl]ethynyl]benzoyl]-methylamino]-N',2-dimethylpropanediamide

C26H32N4O5 — CID 89413535

IUPAC(2S)-N-hydroxy-2-[[4-[2-[4-[(3-methoxypropylamino)methyl]phenyl]ethynyl]benzoyl]-methylamino]-N',2-dimethylpropanediamide
SMILESCNC(=O)[C@@](C)(C(=O)NO)N(C)C(=O)c1ccc(C#Cc2ccc(CNCCCOC)cc2)cc1
InChIInChI=1S/C26H32N4O5/c1-26(24(32)27-2,25(33)29-34)30(3)23(31)22-14-12-20(13-15-22)7-6-19-8-10-21(11-9-19)18-28-16-5-17-35-4/h8-15,28,34H,5,16-18H2,1-4H3,(H,27,32)(H,29,33)/t26-/m0/s1
InChIKeyZNJLGIDORXXUAF-SANMLTNESA-N
MW480.57 g/mol
LogP1.29
Rot. Bonds10

About (2S)-N-hydroxy-2-[[4-[2-[4-[(3-methoxypropylamino)methyl]phenyl]ethynyl]benzoyl]-methylamino]-N',2-dimethylpropanediamide

(2S)-N-hydroxy-2-[[4-[2-[4-[(3-methoxypropylamino)methyl]phenyl]ethynyl]benzoyl]-methylamino]-N',2-dimethylpropanediamide (PubChem CID 89413535) has the molecular formula C26H32N4O5 and a molecular weight of 480.57 g/mol. Its IUPAC name is (2S)-N-hydroxy-2-[[4-[2-[4-[(3-methoxypropylamino)methyl]phenyl]ethynyl]benzoyl]-methylamino]-N',2-dimethylpropanediamide.

Molecular Properties

Compound Name(2S)-N-hydroxy-2-[[4-[2-[4-[(3-methoxypropylamino)methyl]phenyl]ethynyl]benzoyl]-methylamino]-N',2-dimethylpropanediamide
PubChem CID89413535
Molecular FormulaC26H32N4O5
Molecular Weight480.57 g/mol
Exact Mass480.24
IUPAC Name(2S)-N-hydroxy-2-[[4-[2-[4-[(3-methoxypropylamino)methyl]phenyl]ethynyl]benzoyl]-methylamino]-N',2-dimethylpropanediamide
SMILESCNC(=O)[C@@](C)(C(=O)NO)N(C)C(=O)c1ccc(C#Cc2ccc(CNCCCOC)cc2)cc1
InChIInChI=1S/C26H32N4O5/c1-26(24(32)27-2,25(33)29-34)30(3)23(31)22-14-12-20(13-15-22)7-6-19-8-10-21(11-9-19)18-28-16-5-17-35-4/h8-15,28,34H,5,16-18H2,1-4H3,(H,27,32)(H,29,33)/t26-/m0/s1
InChIKeyZNJLGIDORXXUAF-SANMLTNESA-N
XLogP1.29
TPSA120.00 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.57
LogP ≤ 51.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

(2S)-N-hydroxy-N',2-dimethyl-2-[methyl-[4-[2-[4-[(2-methylpropylamino)methyl]phenyl]ethynyl]benzoyl]amino]propanediamide
CID 89413561
N-hydroxy-2-[[4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]benzoyl]-methylamino]-N',2-dimethylpropanediamide
CID 78127539
N-hydroxy-N',2-dimethyl-2-[methyl-[4-[2-[4-[(oxan-4-ylamino)methyl]phenyl]ethynyl]benzoyl]amino]propanediamide
CID 138673247
(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-[2-[4-[2-(3-methoxyazetidin-1-yl)ethyl]phenyl]ethynyl]benzoyl]-methylamino]-N',2-dimethylpropanediamide
CID 138673228
N-hydroxy-2-[[4-(4-hydroxybut-1-ynyl)benzoyl]-methylamino]-N',2-dimethylpropanediamide
CID 130207812
(2S)-2-[[4-[2-[4-[(3-fluoroazetidin-1-yl)methyl]phenyl]ethynyl]benzoyl]-methylamino]-N-hydroxy-N',2-dimethylpropanediamide
CID 89413203
(2S)-2-[[4-[2-(1,3-benzodioxol-5-yl)ethynyl]benzoyl]-methylamino]-N-hydroxy-N',2-dimethylpropanediamide
CID 89412990
(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
(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
4-[2-[4-(4-cyanobutyl)phenyl]ethynyl]-N-[(2R)-4-hydroxy-2-methyl-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methylbenzamide
CID 147179614

Frequently Asked Questions

What is the IUPAC name of (2S)-N-hydroxy-2-[[4-[2-[4-[(3-methoxypropylamino)methyl]phenyl]ethynyl]benzoyl]-methylamino]-N',2-dimethylpropanediamide?
The IUPAC name of (2S)-N-hydroxy-2-[[4-[2-[4-[(3-methoxypropylamino)methyl]phenyl]ethynyl]benzoyl]-methylamino]-N',2-dimethylpropanediamide (CID 89413535) is (2S)-N-hydroxy-2-[[4-[2-[4-[(3-methoxypropylamino)methyl]phenyl]ethynyl]benzoyl]-methylamino]-N',2-dimethylpropanediamide.
What is the SMILES notation for (2S)-N-hydroxy-2-[[4-[2-[4-[(3-methoxypropylamino)methyl]phenyl]ethynyl]benzoyl]-methylamino]-N',2-dimethylpropanediamide?
The canonical SMILES for (2S)-N-hydroxy-2-[[4-[2-[4-[(3-methoxypropylamino)methyl]phenyl]ethynyl]benzoyl]-methylamino]-N',2-dimethylpropanediamide is CNC(=O)[C@@](C)(C(=O)NO)N(C)C(=O)c1ccc(C#Cc2ccc(CNCCCOC)cc2)cc1.
What is the InChIKey of (2S)-N-hydroxy-2-[[4-[2-[4-[(3-methoxypropylamino)methyl]phenyl]ethynyl]benzoyl]-methylamino]-N',2-dimethylpropanediamide?
The InChIKey is ZNJLGIDORXXUAF-SANMLTNESA-N. The full InChI is InChI=1S/C26H32N4O5/c1-26(24(32)27-2,25(33)29-34)30(3)23(31)22-14-12-20(13-15-22)7-6-19-8-10-21(11-9-19)18-28-16-5-17-35-4/h8-15,28,34H,5,16-18H2,1-4H3,(H,27,32)(H,29,33)/t26-/m0/s1.
What are the key properties of (2S)-N-hydroxy-2-[[4-[2-[4-[(3-methoxypropylamino)methyl]phenyl]ethynyl]benzoyl]-methylamino]-N',2-dimethylpropanediamide?
(2S)-N-hydroxy-2-[[4-[2-[4-[(3-methoxypropylamino)methyl]phenyl]ethynyl]benzoyl]-methylamino]-N',2-dimethylpropanediamide has a molecular weight of 480.57 g/mol, XLogP of 1.29, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-hydroxy-2-[[4-[2-[4-[(3-methoxypropylamino)methyl]phenyl]ethynyl]benzoyl]-methylamino]-N',2-dimethylpropanediamide is sourced from PubChem (CID 89413535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).