(2S)-2-[[4-[2-[5-(ethoxymethyl)furan-3-yl]ethynyl]benzoyl]-methylamino]-N-hydroxy-N',2-dimethylpropanediamide

C22H25N3O6 — CID 89413657

IUPAC(2S)-2-[[4-[2-[5-(ethoxymethyl)furan-3-yl]ethynyl]benzoyl]-methylamino]-N-hydroxy-N',2-dimethylpropanediamide
SMILESCCOCc1cc(C#Cc2ccc(C(=O)N(C)[C@@](C)(C(=O)NC)C(=O)NO)cc2)co1
InChIInChI=1S/C22H25N3O6/c1-5-30-14-18-12-16(13-31-18)7-6-15-8-10-17(11-9-15)19(26)25(4)22(2,20(27)23-3)21(28)24-29/h8-13,29H,5,14H2,1-4H3,(H,23,27)(H,24,28)/t22-/m0/s1
InChIKeyCHJYOCQGCHWMAR-QFIPXVFZSA-N
MW427.46 g/mol
LogP1.30
Rot. Bonds7

About (2S)-2-[[4-[2-[5-(ethoxymethyl)furan-3-yl]ethynyl]benzoyl]-methylamino]-N-hydroxy-N',2-dimethylpropanediamide

(2S)-2-[[4-[2-[5-(ethoxymethyl)furan-3-yl]ethynyl]benzoyl]-methylamino]-N-hydroxy-N',2-dimethylpropanediamide (PubChem CID 89413657) has the molecular formula C22H25N3O6 and a molecular weight of 427.46 g/mol. Its IUPAC name is (2S)-2-[[4-[2-[5-(ethoxymethyl)furan-3-yl]ethynyl]benzoyl]-methylamino]-N-hydroxy-N',2-dimethylpropanediamide.

Molecular Properties

Compound Name(2S)-2-[[4-[2-[5-(ethoxymethyl)furan-3-yl]ethynyl]benzoyl]-methylamino]-N-hydroxy-N',2-dimethylpropanediamide
PubChem CID89413657
Molecular FormulaC22H25N3O6
Molecular Weight427.46 g/mol
Exact Mass427.17
IUPAC Name(2S)-2-[[4-[2-[5-(ethoxymethyl)furan-3-yl]ethynyl]benzoyl]-methylamino]-N-hydroxy-N',2-dimethylpropanediamide
SMILESCCOCc1cc(C#Cc2ccc(C(=O)N(C)[C@@](C)(C(=O)NC)C(=O)NO)cc2)co1
InChIInChI=1S/C22H25N3O6/c1-5-30-14-18-12-16(13-31-18)7-6-15-8-10-17(11-9-15)19(26)25(4)22(2,20(27)23-3)21(28)24-29/h8-13,29H,5,14H2,1-4H3,(H,23,27)(H,24,28)/t22-/m0/s1
InChIKeyCHJYOCQGCHWMAR-QFIPXVFZSA-N
XLogP1.30
TPSA121.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 51.30
H-Bond Donors ≤ 53
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

(2S)-2-[[4-[2-(1,3-benzodioxol-5-yl)ethynyl]benzoyl]-methylamino]-N-hydroxy-N',2-dimethylpropanediamide
CID 89412990
N-hydroxy-2-[[4-(4-hydroxybut-1-ynyl)benzoyl]-methylamino]-N',2-dimethylpropanediamide
CID 130207812
N-[(2R)-4-hydroxy-2-methyl-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-[2-[5-(morpholin-4-ylmethyl)furan-3-yl]ethynyl]benzamide
CID 152885356
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-(1,2-dihydroxyethyl)-3-fluorophenyl]ethynyl]benzoyl]-methylamino]-N-hydroxy-N',2-dimethylpropanediamide
CID 90436374
(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-N',2-dimethyl-2-[methyl-[4-[2-[4-[(oxan-4-ylamino)methyl]phenyl]ethynyl]benzoyl]amino]propanediamide
CID 138673247
(2S)-2-[[4-[2-[4-[(3-fluoroazetidin-1-yl)methyl]phenyl]ethynyl]benzoyl]-methylamino]-N-hydroxy-N',2-dimethylpropanediamide
CID 89413203
N-hydroxy-2-[[4-[2-[4-[2-(3-methoxyazetidin-1-yl)ethyl]phenyl]ethynyl]benzoyl]-methylamino]-N',2-dimethylpropanediamide
CID 138673228
N-hydroxy-N',2-dimethyl-2-[methyl-[4-[2-[4-[(oxolan-3-ylamino)methyl]phenyl]ethynyl]benzoyl]amino]propanediamide
CID 138673217

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[2-[5-(ethoxymethyl)furan-3-yl]ethynyl]benzoyl]-methylamino]-N-hydroxy-N',2-dimethylpropanediamide?
The IUPAC name of (2S)-2-[[4-[2-[5-(ethoxymethyl)furan-3-yl]ethynyl]benzoyl]-methylamino]-N-hydroxy-N',2-dimethylpropanediamide (CID 89413657) is (2S)-2-[[4-[2-[5-(ethoxymethyl)furan-3-yl]ethynyl]benzoyl]-methylamino]-N-hydroxy-N',2-dimethylpropanediamide.
What is the SMILES notation for (2S)-2-[[4-[2-[5-(ethoxymethyl)furan-3-yl]ethynyl]benzoyl]-methylamino]-N-hydroxy-N',2-dimethylpropanediamide?
The canonical SMILES for (2S)-2-[[4-[2-[5-(ethoxymethyl)furan-3-yl]ethynyl]benzoyl]-methylamino]-N-hydroxy-N',2-dimethylpropanediamide is CCOCc1cc(C#Cc2ccc(C(=O)N(C)[C@@](C)(C(=O)NC)C(=O)NO)cc2)co1.
What is the InChIKey of (2S)-2-[[4-[2-[5-(ethoxymethyl)furan-3-yl]ethynyl]benzoyl]-methylamino]-N-hydroxy-N',2-dimethylpropanediamide?
The InChIKey is CHJYOCQGCHWMAR-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H25N3O6/c1-5-30-14-18-12-16(13-31-18)7-6-15-8-10-17(11-9-15)19(26)25(4)22(2,20(27)23-3)21(28)24-29/h8-13,29H,5,14H2,1-4H3,(H,23,27)(H,24,28)/t22-/m0/s1.
What are the key properties of (2S)-2-[[4-[2-[5-(ethoxymethyl)furan-3-yl]ethynyl]benzoyl]-methylamino]-N-hydroxy-N',2-dimethylpropanediamide?
(2S)-2-[[4-[2-[5-(ethoxymethyl)furan-3-yl]ethynyl]benzoyl]-methylamino]-N-hydroxy-N',2-dimethylpropanediamide has a molecular weight of 427.46 g/mol, XLogP of 1.30, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[2-[5-(ethoxymethyl)furan-3-yl]ethynyl]benzoyl]-methylamino]-N-hydroxy-N',2-dimethylpropanediamide is sourced from PubChem (CID 89413657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).