(2S)-N-hydroxy-2-[[4-[2-[4-[2-(3-methoxyazetidin-1-yl)ethyl]phenyl]ethynyl]benzoyl]-methylamino]-N',2-dimethylpropanediamide

C27H32N4O5 — CID 89413123

IUPAC(2S)-N-hydroxy-2-[[4-[2-[4-[2-(3-methoxyazetidin-1-yl)ethyl]phenyl]ethynyl]benzoyl]-methylamino]-N',2-dimethylpropanediamide
SMILESCNC(=O)[C@@](C)(C(=O)NO)N(C)C(=O)c1ccc(C#Cc2ccc(CCN3CC(OC)C3)cc2)cc1
InChIInChI=1S/C27H32N4O5/c1-27(25(33)28-2,26(34)29-35)30(3)24(32)22-13-11-20(12-14-22)6-5-19-7-9-21(10-8-19)15-16-31-17-23(18-31)36-4/h7-14,23,35H,15-18H2,1-4H3,(H,28,33)(H,29,34)/t27-/m0/s1
InChIKeyBIPPYNNOQMFIEB-MHZLTWQESA-N
MW492.58 g/mol
LogP1.04
Rot. Bonds8

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

(2S)-N-hydroxy-2-[[4-[2-[4-[2-(3-methoxyazetidin-1-yl)ethyl]phenyl]ethynyl]benzoyl]-methylamino]-N',2-dimethylpropanediamide (PubChem CID 89413123) has the molecular formula C27H32N4O5 and a molecular weight of 492.58 g/mol. Its IUPAC name is (2S)-N-hydroxy-2-[[4-[2-[4-[2-(3-methoxyazetidin-1-yl)ethyl]phenyl]ethynyl]benzoyl]-methylamino]-N',2-dimethylpropanediamide.

Molecular Properties

Compound Name(2S)-N-hydroxy-2-[[4-[2-[4-[2-(3-methoxyazetidin-1-yl)ethyl]phenyl]ethynyl]benzoyl]-methylamino]-N',2-dimethylpropanediamide
PubChem CID89413123
Molecular FormulaC27H32N4O5
Molecular Weight492.58 g/mol
Exact Mass492.24
IUPAC Name(2S)-N-hydroxy-2-[[4-[2-[4-[2-(3-methoxyazetidin-1-yl)ethyl]phenyl]ethynyl]benzoyl]-methylamino]-N',2-dimethylpropanediamide
SMILESCNC(=O)[C@@](C)(C(=O)NO)N(C)C(=O)c1ccc(C#Cc2ccc(CCN3CC(OC)C3)cc2)cc1
InChIInChI=1S/C27H32N4O5/c1-27(25(33)28-2,26(34)29-35)30(3)24(32)22-13-11-20(12-14-22)6-5-19-7-9-21(10-8-19)15-16-31-17-23(18-31)36-4/h7-14,23,35H,15-18H2,1-4H3,(H,28,33)(H,29,34)/t27-/m0/s1
InChIKeyBIPPYNNOQMFIEB-MHZLTWQESA-N
XLogP1.04
TPSA111.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 51.04
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-[2-[4-[2-(3-methoxyazetidin-1-yl)ethyl]phenyl]ethynyl]benzoyl]-methylamino]-N',2-dimethylpropanediamide
CID 138673228
N-hydroxy-2-[[4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]benzoyl]-methylamino]-N',2-dimethylpropanediamide
CID 78127539
N-[(2R)-4-hydroxy-2-methyl-1-(methylamino)-1,3-dioxobutan-2-yl]-4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]-N-methylbenzamide
CID 158705987
(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)-2-[[4-[2-[4-[(3-fluoroazetidin-1-yl)methyl]phenyl]ethynyl]benzoyl]-methylamino]-N-hydroxy-N',2-dimethylpropanediamide
CID 89413203
2-[[4-[2-[4-[[cyclopropyl(methyl)amino]methyl]phenyl]ethynyl]benzoyl]-methylamino]-N-hydroxy-N',2-dimethylpropanediamide
CID 89413419
4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]-N-methyl-N-[(2R)-2-methyl-1-(methylamino)-4-(oxan-2-yloxy)-1,3-dioxobutan-2-yl]benzamide
CID 158705988
(2S)-N-hydroxy-2-[[4-[2-[4-[(3-methoxypropylamino)methyl]phenyl]ethynyl]benzoyl]-methylamino]-N',2-dimethylpropanediamide
CID 89413535
N-hydroxy-N',2-dimethyl-2-[methyl-[4-[2-[4-[(oxan-4-ylamino)methyl]phenyl]ethynyl]benzoyl]amino]propanediamide
CID 138673247
(2S)-N-hydroxy-N',2-dimethyl-2-[methyl-[4-[2-[4-[(2-methylpropylamino)methyl]phenyl]ethynyl]benzoyl]amino]propanediamide
CID 89413561
N-hydroxy-N',2-dimethyl-2-[methyl-[4-[2-[4-[(oxolan-3-ylamino)methyl]phenyl]ethynyl]benzoyl]amino]propanediamide
CID 138673217
N-hydroxy-2-[[4-(4-hydroxybut-1-ynyl)benzoyl]-methylamino]-N',2-dimethylpropanediamide
CID 130207812

Frequently Asked Questions

What is the IUPAC name of (2S)-N-hydroxy-2-[[4-[2-[4-[2-(3-methoxyazetidin-1-yl)ethyl]phenyl]ethynyl]benzoyl]-methylamino]-N',2-dimethylpropanediamide?
The IUPAC name of (2S)-N-hydroxy-2-[[4-[2-[4-[2-(3-methoxyazetidin-1-yl)ethyl]phenyl]ethynyl]benzoyl]-methylamino]-N',2-dimethylpropanediamide (CID 89413123) is (2S)-N-hydroxy-2-[[4-[2-[4-[2-(3-methoxyazetidin-1-yl)ethyl]phenyl]ethynyl]benzoyl]-methylamino]-N',2-dimethylpropanediamide.
What is the SMILES notation for (2S)-N-hydroxy-2-[[4-[2-[4-[2-(3-methoxyazetidin-1-yl)ethyl]phenyl]ethynyl]benzoyl]-methylamino]-N',2-dimethylpropanediamide?
The canonical SMILES for (2S)-N-hydroxy-2-[[4-[2-[4-[2-(3-methoxyazetidin-1-yl)ethyl]phenyl]ethynyl]benzoyl]-methylamino]-N',2-dimethylpropanediamide is CNC(=O)[C@@](C)(C(=O)NO)N(C)C(=O)c1ccc(C#Cc2ccc(CCN3CC(OC)C3)cc2)cc1.
What is the InChIKey of (2S)-N-hydroxy-2-[[4-[2-[4-[2-(3-methoxyazetidin-1-yl)ethyl]phenyl]ethynyl]benzoyl]-methylamino]-N',2-dimethylpropanediamide?
The InChIKey is BIPPYNNOQMFIEB-MHZLTWQESA-N. The full InChI is InChI=1S/C27H32N4O5/c1-27(25(33)28-2,26(34)29-35)30(3)24(32)22-13-11-20(12-14-22)6-5-19-7-9-21(10-8-19)15-16-31-17-23(18-31)36-4/h7-14,23,35H,15-18H2,1-4H3,(H,28,33)(H,29,34)/t27-/m0/s1.
What are the key properties of (2S)-N-hydroxy-2-[[4-[2-[4-[2-(3-methoxyazetidin-1-yl)ethyl]phenyl]ethynyl]benzoyl]-methylamino]-N',2-dimethylpropanediamide?
(2S)-N-hydroxy-2-[[4-[2-[4-[2-(3-methoxyazetidin-1-yl)ethyl]phenyl]ethynyl]benzoyl]-methylamino]-N',2-dimethylpropanediamide has a molecular weight of 492.58 g/mol, XLogP of 1.04, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-hydroxy-2-[[4-[2-[4-[2-(3-methoxyazetidin-1-yl)ethyl]phenyl]ethynyl]benzoyl]-methylamino]-N',2-dimethylpropanediamide is sourced from PubChem (CID 89413123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).