(2S)-2-[1-[4-[2-[4-(1,2-dihydroxy-2-methylpropyl)phenyl]ethynyl]phenyl]ethenyl-methylamino]-N-hydroxy-N',2-dimethylpropanediamide

C26H31N3O5 — CID 118671382

IUPAC(2S)-2-[1-[4-[2-[4-(1,2-dihydroxy-2-methylpropyl)phenyl]ethynyl]phenyl]ethenyl-methylamino]-N-hydroxy-N',2-dimethylpropanediamide
SMILESC=C(c1ccc(C#Cc2ccc(C(O)C(C)(C)O)cc2)cc1)N(C)[C@@](C)(C(=O)NC)C(=O)NO
InChIInChI=1S/C26H31N3O5/c1-17(29(6)26(4,23(31)27-5)24(32)28-34)20-13-9-18(10-14-20)7-8-19-11-15-21(16-12-19)22(30)25(2,3)33/h9-16,22,30,33-34H,1H2,2-6H3,(H,27,31)(H,28,32)/t22?,26-/m0/s1
InChIKeyCOTCCRACNFUYFP-XGCAABAXSA-N
MW465.55 g/mol
LogP1.80
Rot. Bonds7

About (2S)-2-[1-[4-[2-[4-(1,2-dihydroxy-2-methylpropyl)phenyl]ethynyl]phenyl]ethenyl-methylamino]-N-hydroxy-N',2-dimethylpropanediamide

(2S)-2-[1-[4-[2-[4-(1,2-dihydroxy-2-methylpropyl)phenyl]ethynyl]phenyl]ethenyl-methylamino]-N-hydroxy-N',2-dimethylpropanediamide (PubChem CID 118671382) has the molecular formula C26H31N3O5 and a molecular weight of 465.55 g/mol. Its IUPAC name is (2S)-2-[1-[4-[2-[4-(1,2-dihydroxy-2-methylpropyl)phenyl]ethynyl]phenyl]ethenyl-methylamino]-N-hydroxy-N',2-dimethylpropanediamide.

Molecular Properties

Compound Name(2S)-2-[1-[4-[2-[4-(1,2-dihydroxy-2-methylpropyl)phenyl]ethynyl]phenyl]ethenyl-methylamino]-N-hydroxy-N',2-dimethylpropanediamide
PubChem CID118671382
Molecular FormulaC26H31N3O5
Molecular Weight465.55 g/mol
Exact Mass465.23
IUPAC Name(2S)-2-[1-[4-[2-[4-(1,2-dihydroxy-2-methylpropyl)phenyl]ethynyl]phenyl]ethenyl-methylamino]-N-hydroxy-N',2-dimethylpropanediamide
SMILESC=C(c1ccc(C#Cc2ccc(C(O)C(C)(C)O)cc2)cc1)N(C)[C@@](C)(C(=O)NC)C(=O)NO
InChIInChI=1S/C26H31N3O5/c1-17(29(6)26(4,23(31)27-5)24(32)28-34)20-13-9-18(10-14-20)7-8-19-11-15-21(16-12-19)22(30)25(2,3)33/h9-16,22,30,33-34H,1H2,2-6H3,(H,27,31)(H,28,32)/t22?,26-/m0/s1
InChIKeyCOTCCRACNFUYFP-XGCAABAXSA-N
XLogP1.80
TPSA122.13 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 51.80
H-Bond Donors ≤ 55
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
(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-(1,3-benzodioxol-5-yl)ethynyl]benzoyl]-methylamino]-N-hydroxy-N',2-dimethylpropanediamide
CID 89412990
2-[[4-[2-[4-[[cyclopropyl(methyl)amino]methyl]phenyl]ethynyl]benzoyl]-methylamino]-N-hydroxy-N',2-dimethylpropanediamide
CID 89413419
4-[2-[4-[(1S)-1,2-dihydroxyethyl]phenyl]ethynyl]-N-methyl-N-[(2R)-2-methyl-1-(methylamino)-1,3-dioxopentan-2-yl]benzamide
CID 160903866
(2S)-2-[[4-[2-[4-[(3-fluoroazetidin-1-yl)methyl]phenyl]ethynyl]benzoyl]-methylamino]-N-hydroxy-N',2-dimethylpropanediamide
CID 89413203
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-[(1S)-1,2-dihydroxyethyl]phenyl]ethynyl]benzoyl]-methylamino]-2-methyl-3-(methylamino)-3-oxopropanoyl]amino] dihydrogen phosphate
CID 146408797
(2S)-N-hydroxy-2-[[4-[2-[4-[(3-methoxypropylamino)methyl]phenyl]ethynyl]benzoyl]-methylamino]-N',2-dimethylpropanediamide
CID 89413535
(2S)-2-[[4-[2-[5-(ethoxymethyl)furan-3-yl]ethynyl]benzoyl]-methylamino]-N-hydroxy-N',2-dimethylpropanediamide
CID 89413657
N-hydroxy-2-[[4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]benzoyl]-methylamino]-N',2-dimethylpropanediamide
CID 78127539

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-[4-[2-[4-(1,2-dihydroxy-2-methylpropyl)phenyl]ethynyl]phenyl]ethenyl-methylamino]-N-hydroxy-N',2-dimethylpropanediamide?
The IUPAC name of (2S)-2-[1-[4-[2-[4-(1,2-dihydroxy-2-methylpropyl)phenyl]ethynyl]phenyl]ethenyl-methylamino]-N-hydroxy-N',2-dimethylpropanediamide (CID 118671382) is (2S)-2-[1-[4-[2-[4-(1,2-dihydroxy-2-methylpropyl)phenyl]ethynyl]phenyl]ethenyl-methylamino]-N-hydroxy-N',2-dimethylpropanediamide.
What is the SMILES notation for (2S)-2-[1-[4-[2-[4-(1,2-dihydroxy-2-methylpropyl)phenyl]ethynyl]phenyl]ethenyl-methylamino]-N-hydroxy-N',2-dimethylpropanediamide?
The canonical SMILES for (2S)-2-[1-[4-[2-[4-(1,2-dihydroxy-2-methylpropyl)phenyl]ethynyl]phenyl]ethenyl-methylamino]-N-hydroxy-N',2-dimethylpropanediamide is C=C(c1ccc(C#Cc2ccc(C(O)C(C)(C)O)cc2)cc1)N(C)[C@@](C)(C(=O)NC)C(=O)NO.
What is the InChIKey of (2S)-2-[1-[4-[2-[4-(1,2-dihydroxy-2-methylpropyl)phenyl]ethynyl]phenyl]ethenyl-methylamino]-N-hydroxy-N',2-dimethylpropanediamide?
The InChIKey is COTCCRACNFUYFP-XGCAABAXSA-N. The full InChI is InChI=1S/C26H31N3O5/c1-17(29(6)26(4,23(31)27-5)24(32)28-34)20-13-9-18(10-14-20)7-8-19-11-15-21(16-12-19)22(30)25(2,3)33/h9-16,22,30,33-34H,1H2,2-6H3,(H,27,31)(H,28,32)/t22?,26-/m0/s1.
What are the key properties of (2S)-2-[1-[4-[2-[4-(1,2-dihydroxy-2-methylpropyl)phenyl]ethynyl]phenyl]ethenyl-methylamino]-N-hydroxy-N',2-dimethylpropanediamide?
(2S)-2-[1-[4-[2-[4-(1,2-dihydroxy-2-methylpropyl)phenyl]ethynyl]phenyl]ethenyl-methylamino]-N-hydroxy-N',2-dimethylpropanediamide has a molecular weight of 465.55 g/mol, XLogP of 1.80, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1-[4-[2-[4-(1,2-dihydroxy-2-methylpropyl)phenyl]ethynyl]phenyl]ethenyl-methylamino]-N-hydroxy-N',2-dimethylpropanediamide is sourced from PubChem (CID 118671382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).