(2S)-2-[[4-[2-(1,3-benzodioxol-5-yl)ethynyl]benzoyl]-methylamino]-N-hydroxy-N',2-dimethylpropanediamide

C22H21N3O6 — CID 89412990

IUPAC(2S)-2-[[4-[2-(1,3-benzodioxol-5-yl)ethynyl]benzoyl]-methylamino]-N-hydroxy-N',2-dimethylpropanediamide
SMILESCNC(=O)[C@@](C)(C(=O)NO)N(C)C(=O)c1ccc(C#Cc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C22H21N3O6/c1-22(20(27)23-2,21(28)24-29)25(3)19(26)16-9-6-14(7-10-16)4-5-15-8-11-17-18(12-15)31-13-30-17/h6-12,29H,13H2,1-3H3,(H,23,27)(H,24,28)/t22-/m0/s1
InChIKeyVYTOMNPCAMJCIE-QFIPXVFZSA-N
MW423.43 g/mol
LogP0.90
Rot. Bonds4

About (2S)-2-[[4-[2-(1,3-benzodioxol-5-yl)ethynyl]benzoyl]-methylamino]-N-hydroxy-N',2-dimethylpropanediamide

(2S)-2-[[4-[2-(1,3-benzodioxol-5-yl)ethynyl]benzoyl]-methylamino]-N-hydroxy-N',2-dimethylpropanediamide (PubChem CID 89412990) has the molecular formula C22H21N3O6 and a molecular weight of 423.43 g/mol. Its IUPAC name is (2S)-2-[[4-[2-(1,3-benzodioxol-5-yl)ethynyl]benzoyl]-methylamino]-N-hydroxy-N',2-dimethylpropanediamide.

Molecular Properties

Compound Name(2S)-2-[[4-[2-(1,3-benzodioxol-5-yl)ethynyl]benzoyl]-methylamino]-N-hydroxy-N',2-dimethylpropanediamide
PubChem CID89412990
Molecular FormulaC22H21N3O6
Molecular Weight423.43 g/mol
Exact Mass423.14
IUPAC Name(2S)-2-[[4-[2-(1,3-benzodioxol-5-yl)ethynyl]benzoyl]-methylamino]-N-hydroxy-N',2-dimethylpropanediamide
SMILESCNC(=O)[C@@](C)(C(=O)NO)N(C)C(=O)c1ccc(C#Cc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C22H21N3O6/c1-22(20(27)23-2,21(28)24-29)25(3)19(26)16-9-6-14(7-10-16)4-5-15-8-11-17-18(12-15)31-13-30-17/h6-12,29H,13H2,1-3H3,(H,23,27)(H,24,28)/t22-/m0/s1
InChIKeyVYTOMNPCAMJCIE-QFIPXVFZSA-N
XLogP0.90
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.43
LogP ≤ 50.90
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

N-hydroxy-2-[[4-(4-hydroxybut-1-ynyl)benzoyl]-methylamino]-N',2-dimethylpropanediamide
CID 130207812
(2S)-2-[[4-[2-[4-(1,2-dihydroxyethyl)-3-fluorophenyl]ethynyl]benzoyl]-methylamino]-N-hydroxy-N',2-dimethylpropanediamide
CID 90436374
N-hydroxy-2-[[4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]benzoyl]-methylamino]-N',2-dimethylpropanediamide
CID 78127539
(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)-N-hydroxy-2-[[4-[2-[4-[2-(3-methoxyazetidin-1-yl)ethyl]phenyl]ethynyl]benzoyl]-methylamino]-N',2-dimethylpropanediamide
CID 89413123
methyl 4-[2-[3-[2-(1,3-benzodioxol-5-yl)ethynyl]phenyl]ethynyl]benzoate
CID 170459639
(2S)-2-[1-[4-[2-[4-(1,2-dihydroxy-2-methylpropyl)phenyl]ethynyl]phenyl]ethenyl-methylamino]-N-hydroxy-N',2-dimethylpropanediamide
CID 118671382
4-[2-[4-[(1R)-1,2-dihydroxyethyl]-3-fluorophenyl]ethynyl]-N-[(2R)-4-hydroxy-2-methyl-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methylbenzamide
CID 158702906
(2S)-N-hydroxy-N',2-dimethyl-2-[methyl-[4-(1-methyl-2,3-dihydroindol-5-yl)benzoyl]amino]propanediamide
CID 89413306
4-[2-[4-(4-cyanobutyl)phenyl]ethynyl]-N-[(2R)-4-hydroxy-2-methyl-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methylbenzamide
CID 147179614
N-(1,3-benzodioxol-5-yl)-4-(3-hydroxy-3-methylbut-1-ynyl)benzamide
CID 755409
N-[(2R)-4-hydroxy-2-methyl-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-[2-[4-(6,6,6-trifluorohexyl)phenyl]ethynyl]benzamide
CID 159308294

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[2-(1,3-benzodioxol-5-yl)ethynyl]benzoyl]-methylamino]-N-hydroxy-N',2-dimethylpropanediamide?
The IUPAC name of (2S)-2-[[4-[2-(1,3-benzodioxol-5-yl)ethynyl]benzoyl]-methylamino]-N-hydroxy-N',2-dimethylpropanediamide (CID 89412990) is (2S)-2-[[4-[2-(1,3-benzodioxol-5-yl)ethynyl]benzoyl]-methylamino]-N-hydroxy-N',2-dimethylpropanediamide.
What is the SMILES notation for (2S)-2-[[4-[2-(1,3-benzodioxol-5-yl)ethynyl]benzoyl]-methylamino]-N-hydroxy-N',2-dimethylpropanediamide?
The canonical SMILES for (2S)-2-[[4-[2-(1,3-benzodioxol-5-yl)ethynyl]benzoyl]-methylamino]-N-hydroxy-N',2-dimethylpropanediamide is CNC(=O)[C@@](C)(C(=O)NO)N(C)C(=O)c1ccc(C#Cc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of (2S)-2-[[4-[2-(1,3-benzodioxol-5-yl)ethynyl]benzoyl]-methylamino]-N-hydroxy-N',2-dimethylpropanediamide?
The InChIKey is VYTOMNPCAMJCIE-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H21N3O6/c1-22(20(27)23-2,21(28)24-29)25(3)19(26)16-9-6-14(7-10-16)4-5-15-8-11-17-18(12-15)31-13-30-17/h6-12,29H,13H2,1-3H3,(H,23,27)(H,24,28)/t22-/m0/s1.
What are the key properties of (2S)-2-[[4-[2-(1,3-benzodioxol-5-yl)ethynyl]benzoyl]-methylamino]-N-hydroxy-N',2-dimethylpropanediamide?
(2S)-2-[[4-[2-(1,3-benzodioxol-5-yl)ethynyl]benzoyl]-methylamino]-N-hydroxy-N',2-dimethylpropanediamide has a molecular weight of 423.43 g/mol, XLogP of 0.90, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[2-(1,3-benzodioxol-5-yl)ethynyl]benzoyl]-methylamino]-N-hydroxy-N',2-dimethylpropanediamide is sourced from PubChem (CID 89412990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).