N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[2-[4-(ethoxymethyl)phenyl]ethynyl]benzamide

C23H27N3O4 — CID 59417008

IUPACN-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[2-[4-(ethoxymethyl)phenyl]ethynyl]benzamide
SMILESCCOCc1ccc(C#Cc2ccc(C(=O)N[C@H](C(=O)NO)C(C)(C)N)cc2)cc1
InChIInChI=1S/C23H27N3O4/c1-4-30-15-18-9-7-16(8-10-18)5-6-17-11-13-19(14-12-17)21(27)25-20(22(28)26-29)23(2,3)24/h7-14,20,29H,4,15,24H2,1-3H3,(H,25,27)(H,26,28)/t20-/m1/s1
InChIKeyVMSCDNMFFCZSRN-HXUWFJFHSA-N
MW409.49 g/mol
LogP1.96
Rot. Bonds7

About N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[2-[4-(ethoxymethyl)phenyl]ethynyl]benzamide

N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[2-[4-(ethoxymethyl)phenyl]ethynyl]benzamide (PubChem CID 59417008) has the molecular formula C23H27N3O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[2-[4-(ethoxymethyl)phenyl]ethynyl]benzamide.

Molecular Properties

Compound NameN-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[2-[4-(ethoxymethyl)phenyl]ethynyl]benzamide
PubChem CID59417008
Molecular FormulaC23H27N3O4
Molecular Weight409.49 g/mol
Exact Mass409.20
IUPAC NameN-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[2-[4-(ethoxymethyl)phenyl]ethynyl]benzamide
SMILESCCOCc1ccc(C#Cc2ccc(C(=O)N[C@H](C(=O)NO)C(C)(C)N)cc2)cc1
InChIInChI=1S/C23H27N3O4/c1-4-30-15-18-9-7-16(8-10-18)5-6-17-11-13-19(14-12-17)21(27)25-20(22(28)26-29)23(2,3)24/h7-14,20,29H,4,15,24H2,1-3H3,(H,25,27)(H,26,28)/t20-/m1/s1
InChIKeyVMSCDNMFFCZSRN-HXUWFJFHSA-N
XLogP1.96
TPSA113.68 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 51.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[2-[4-(ethoxymethyl)phenyl]ethynyl]benzamide 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-[3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(5,6-dihydroxy-5-methylhexa-1,3-diynyl)benzamide
CID 118161217
N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]ethynyl]benzamide
CID 59417412
N-[3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[2-[5-(aminomethyl)thiophen-2-yl]ethynyl]benzamide
CID 163415499
N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[(dimethylamino)methyl]benzamide
CID 89047890
4-[2-[4-(aminomethyl)phenyl]ethynyl]-N-[(2S)-4,4-difluoro-1-(hydroxyamino)-3-methoxy-3-methyl-1-oxobutan-2-yl]benzamide
CID 130347615
N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(4-thiophen-2-ylbuta-1,3-diynyl)benzamide
CID 59417071
N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[2-(4-hydroxycyclohexyl)ethynyl]benzamide
CID 89047887
N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[(5R)-5-hydroxyhexa-1,3-diynyl]benzamide;hydroxylamine;methyl (2S)-3-amino-2-[[4-[(5R)-5-hydroxyhexa-1,3-diynyl]benzoyl]amino]-3-methylbutanoate
CID 161211945
N-[(2S)-4,4-difluoro-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[2-[4-(hydroxymethyl)phenyl]ethynyl]benzamide
CID 130347602
N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[5-(chloromethyl)-5,6-dihydroxyhexa-1,3-diynyl]benzamide;methyl (2S)-3-amino-2-[[4-[5-(chloromethyl)-5,6-dihydroxyhexa-1,3-diynyl]benzoyl]amino]-3-methylbutanoate
CID 159448440
N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-[(3R,4S)-3,4-dihydroxycyclopentyl]buta-1,3-diynyl]benzamide;methyl (2S)-3-amino-2-[[4-[4-[(3R,4S)-3,4-dihydroxycyclopentyl]buta-1,3-diynyl]benzoyl]amino]-3-methylbutanoate
CID 160762777
N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]benzamide
CID 71466518

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[2-[4-(ethoxymethyl)phenyl]ethynyl]benzamide?
The IUPAC name of N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[2-[4-(ethoxymethyl)phenyl]ethynyl]benzamide (CID 59417008) is N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[2-[4-(ethoxymethyl)phenyl]ethynyl]benzamide.
What is the SMILES notation for N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[2-[4-(ethoxymethyl)phenyl]ethynyl]benzamide?
The canonical SMILES for N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[2-[4-(ethoxymethyl)phenyl]ethynyl]benzamide is CCOCc1ccc(C#Cc2ccc(C(=O)N[C@H](C(=O)NO)C(C)(C)N)cc2)cc1.
What is the InChIKey of N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[2-[4-(ethoxymethyl)phenyl]ethynyl]benzamide?
The InChIKey is VMSCDNMFFCZSRN-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H27N3O4/c1-4-30-15-18-9-7-16(8-10-18)5-6-17-11-13-19(14-12-17)21(27)25-20(22(28)26-29)23(2,3)24/h7-14,20,29H,4,15,24H2,1-3H3,(H,25,27)(H,26,28)/t20-/m1/s1.
What are the key properties of N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[2-[4-(ethoxymethyl)phenyl]ethynyl]benzamide?
N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[2-[4-(ethoxymethyl)phenyl]ethynyl]benzamide has a molecular weight of 409.49 g/mol, XLogP of 1.96, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[2-[4-(ethoxymethyl)phenyl]ethynyl]benzamide is sourced from PubChem (CID 59417008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).