(2S)-N-hydroxy-N'-(2-methoxyethyl)-2-[[4-(2-phenylethynyl)benzoyl]amino]butanediamide

C22H23N3O5 — CID 71580275

IUPAC(2S)-N-hydroxy-N'-(2-methoxyethyl)-2-[[4-(2-phenylethynyl)benzoyl]amino]butanediamide
SMILESCOCCNC(=O)C[C@H](NC(=O)c1ccc(C#Cc2ccccc2)cc1)C(=O)NO
InChIInChI=1S/C22H23N3O5/c1-30-14-13-23-20(26)15-19(22(28)25-29)24-21(27)18-11-9-17(10-12-18)8-7-16-5-3-2-4-6-16/h2-6,9-12,19,29H,13-15H2,1H3,(H,23,26)(H,24,27)(H,25,28)/t19-/m0/s1
InChIKeyBLMLFZODNVBPBB-IBGZPJMESA-N
MW409.44 g/mol
LogP0.84
Rot. Bonds8

About (2S)-N-hydroxy-N'-(2-methoxyethyl)-2-[[4-(2-phenylethynyl)benzoyl]amino]butanediamide

(2S)-N-hydroxy-N'-(2-methoxyethyl)-2-[[4-(2-phenylethynyl)benzoyl]amino]butanediamide (PubChem CID 71580275) has the molecular formula C22H23N3O5 and a molecular weight of 409.44 g/mol. Its IUPAC name is (2S)-N-hydroxy-N'-(2-methoxyethyl)-2-[[4-(2-phenylethynyl)benzoyl]amino]butanediamide.

Molecular Properties

Compound Name(2S)-N-hydroxy-N'-(2-methoxyethyl)-2-[[4-(2-phenylethynyl)benzoyl]amino]butanediamide
PubChem CID71580275
Molecular FormulaC22H23N3O5
Molecular Weight409.44 g/mol
Exact Mass409.16
IUPAC Name(2S)-N-hydroxy-N'-(2-methoxyethyl)-2-[[4-(2-phenylethynyl)benzoyl]amino]butanediamide
SMILESCOCCNC(=O)C[C@H](NC(=O)c1ccc(C#Cc2ccccc2)cc1)C(=O)NO
InChIInChI=1S/C22H23N3O5/c1-30-14-13-23-20(26)15-19(22(28)25-29)24-21(27)18-11-9-17(10-12-18)8-7-16-5-3-2-4-6-16/h2-6,9-12,19,29H,13-15H2,1H3,(H,23,26)(H,24,27)(H,25,28)/t19-/m0/s1
InChIKeyBLMLFZODNVBPBB-IBGZPJMESA-N
XLogP0.84
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 50.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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'}

Analyze (2S)-N-hydroxy-N'-(2-methoxyethyl)-2-[[4-(2-phenylethynyl)benzoyl]amino]butanediamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2S)-1-(hydroxyamino)-3-[[2-(2-methoxyphenyl)sulfanylacetyl]amino]-1-oxopropan-2-yl]-4-(2-phenylethynyl)benzamide
CID 59697103
N-[(2S)-1-(hydroxyamino)-3-[[2-[(2-methoxyphenyl)methylamino]acetyl]amino]-1-oxopropan-2-yl]-4-(2-phenylethynyl)benzamide;methane
CID 159360013
N-[(2S)-1-(hydroxyamino)-3-[(2-morpholin-4-ylacetyl)amino]-1-oxopropan-2-yl]-4-(2-phenylethynyl)benzamide;methane
CID 158233602
N-(2-methoxyethyl)-3,3-diphenylpropanamide
CID 2263132
N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-(4-methylphenyl)ethynyl]benzamide;methane
CID 159738618
N-[(2R)-pentan-2-yl]-4-(2-phenylethynyl)benzamide
CID 32690633
N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-[(2-methoxyethylamino)methyl]phenyl]ethynyl]benzamide
CID 59697901
N-(2-methoxyethyl)-2-(3-phenylprop-2-ynylamino)acetamide
CID 113405112
N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-[2-(hydroxyamino)-2-oxoethoxy]phenyl]ethynyl]benzamide
CID 59697340
(2S)-2-benzamido-3-methoxypropanoic acid
CID 54400188
N-[(2S)-2-amino-3-(hydroxyamino)-3-oxopropyl]-4-(2-phenylethynyl)benzamide;methane
CID 158061303
[(2S)-3-(hydroxyamino)-3-oxo-2-[(4-pent-1-ynylbenzoyl)amino]propyl]carbamic acid
CID 87449993

Frequently Asked Questions

What is the IUPAC name of (2S)-N-hydroxy-N'-(2-methoxyethyl)-2-[[4-(2-phenylethynyl)benzoyl]amino]butanediamide?
The IUPAC name of (2S)-N-hydroxy-N'-(2-methoxyethyl)-2-[[4-(2-phenylethynyl)benzoyl]amino]butanediamide (CID 71580275) is (2S)-N-hydroxy-N'-(2-methoxyethyl)-2-[[4-(2-phenylethynyl)benzoyl]amino]butanediamide.
What is the SMILES notation for (2S)-N-hydroxy-N'-(2-methoxyethyl)-2-[[4-(2-phenylethynyl)benzoyl]amino]butanediamide?
The canonical SMILES for (2S)-N-hydroxy-N'-(2-methoxyethyl)-2-[[4-(2-phenylethynyl)benzoyl]amino]butanediamide is COCCNC(=O)C[C@H](NC(=O)c1ccc(C#Cc2ccccc2)cc1)C(=O)NO.
What is the InChIKey of (2S)-N-hydroxy-N'-(2-methoxyethyl)-2-[[4-(2-phenylethynyl)benzoyl]amino]butanediamide?
The InChIKey is BLMLFZODNVBPBB-IBGZPJMESA-N. The full InChI is InChI=1S/C22H23N3O5/c1-30-14-13-23-20(26)15-19(22(28)25-29)24-21(27)18-11-9-17(10-12-18)8-7-16-5-3-2-4-6-16/h2-6,9-12,19,29H,13-15H2,1H3,(H,23,26)(H,24,27)(H,25,28)/t19-/m0/s1.
What are the key properties of (2S)-N-hydroxy-N'-(2-methoxyethyl)-2-[[4-(2-phenylethynyl)benzoyl]amino]butanediamide?
(2S)-N-hydroxy-N'-(2-methoxyethyl)-2-[[4-(2-phenylethynyl)benzoyl]amino]butanediamide has a molecular weight of 409.44 g/mol, XLogP of 0.84, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-hydroxy-N'-(2-methoxyethyl)-2-[[4-(2-phenylethynyl)benzoyl]amino]butanediamide is sourced from PubChem (CID 71580275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).