N-[(3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-(2-phenylethynyl)benzamide;methyl (3R)-3-azido-2-[[4-(2-phenylethynyl)benzoyl]amino]butanoate

C39H37N7O6 — CID 161091578

IUPACN-[(3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-(2-phenylethynyl)benzamide;methyl (3R)-3-azido-2-[[4-(2-phenylethynyl)benzoyl]amino]butanoate
SMILESCOC(=O)C(NC(=O)c1ccc(C#Cc2ccccc2)cc1)[C@@H](C)N=[N+]=[N-].C[C@@H](N)C(NC(=O)c1ccc(C#Cc2ccccc2)cc1)C(=O)NO
InChIInChI=1S/C20H18N4O3.C19H19N3O3/c1-14(23-24-21)18(20(26)27-2)22-19(25)17-12-10-16(11-13-17)9-8-15-6-4-3-5-7-15;1-13(20)17(19(24)22-25)21-18(23)16-11-9-15(10-12-16)8-7-14-5-3-2-4-6-14/h3-7,10-14,18H,1-2H3,(H,22,25);2-6,9-13,17,25H,20H2,1H3,(H,21,23)(H,22,24)/t14-,18?;13-,17?/m11/s1
InChIKeyUHGCCQFLFKVAFD-OCDNIGBMSA-N
MW699.77 g/mol
LogP4.09
Rot. Bonds9

About N-[(3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-(2-phenylethynyl)benzamide;methyl (3R)-3-azido-2-[[4-(2-phenylethynyl)benzoyl]amino]butanoate

N-[(3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-(2-phenylethynyl)benzamide;methyl (3R)-3-azido-2-[[4-(2-phenylethynyl)benzoyl]amino]butanoate (PubChem CID 161091578) has the molecular formula C39H37N7O6 and a molecular weight of 699.77 g/mol. Its IUPAC name is N-[(3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-(2-phenylethynyl)benzamide;methyl (3R)-3-azido-2-[[4-(2-phenylethynyl)benzoyl]amino]butanoate.

Molecular Properties

Compound NameN-[(3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-(2-phenylethynyl)benzamide;methyl (3R)-3-azido-2-[[4-(2-phenylethynyl)benzoyl]amino]butanoate
PubChem CID161091578
Molecular FormulaC39H37N7O6
Molecular Weight699.77 g/mol
Exact Mass699.28
IUPAC NameN-[(3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-(2-phenylethynyl)benzamide;methyl (3R)-3-azido-2-[[4-(2-phenylethynyl)benzoyl]amino]butanoate
SMILESCOC(=O)C(NC(=O)c1ccc(C#Cc2ccccc2)cc1)[C@@H](C)N=[N+]=[N-].C[C@@H](N)C(NC(=O)c1ccc(C#Cc2ccccc2)cc1)C(=O)NO
InChIInChI=1S/C20H18N4O3.C19H19N3O3/c1-14(23-24-21)18(20(26)27-2)22-19(25)17-12-10-16(11-13-17)9-8-15-6-4-3-5-7-15;1-13(20)17(19(24)22-25)21-18(23)16-11-9-15(10-12-16)8-7-14-5-3-2-4-6-14/h3-7,10-14,18H,1-2H3,(H,22,25);2-6,9-13,17,25H,20H2,1H3,(H,21,23)(H,22,24)/t14-,18?;13-,17?/m11/s1
InChIKeyUHGCCQFLFKVAFD-OCDNIGBMSA-N
XLogP4.09
TPSA208.61 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500699.77
LogP ≤ 54.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (2S,3R)-3-azido-2-[[3-(2-phenylethynyl)benzoyl]amino]butanoate
CID 91316314
methyl (2S,3R)-3-azido-2-[(4-phenylbenzoyl)amino]butanoate
CID 71163007
methyl 3-(methylideneamino)-2-[[4-(2-phenylethynyl)benzoyl]amino]butanoate
CID 163704189
N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-(4-aminophenyl)buta-1,3-diynyl]benzamide
CID 25165077
N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-(phenoxymethyl)benzamide
CID 89072103
N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-(3-methoxyphenyl)ethynyl]benzamide
CID 59697903
4-(4-ethylphenyl)benzoic acid;methyl (2S)-2-amino-3-azidobutanoate;methyl (2S)-3-azido-2-[[4-(4-ethylphenyl)benzoyl]amino]butanoate;hydrochloride
CID 159648970
N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-[(2-fluoroethylamino)methyl]phenyl]ethynyl]benzamide
CID 59417004
N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[(E)-4-(4-chlorophenyl)but-1-en-3-ynyl]benzamide
CID 59417356
methyl (2R)-2-phenyl-2-[[4-(2-phenylethynyl)benzoyl]amino]acetate
CID 71580592
methyl (2R,3R)-2-[[4-[2-(4-aminophenyl)ethynyl]benzoyl]amino]-3-hydroxybutanoate
CID 130347727
N-[(2S,3R)-1-(hydroxyamino)-1-oxo-3-[[2-[[(1R)-1-phenylethyl]amino]acetyl]amino]butan-2-yl]-4-(2-phenylethynyl)benzamide
CID 59416938

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-(2-phenylethynyl)benzamide;methyl (3R)-3-azido-2-[[4-(2-phenylethynyl)benzoyl]amino]butanoate?
The IUPAC name of N-[(3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-(2-phenylethynyl)benzamide;methyl (3R)-3-azido-2-[[4-(2-phenylethynyl)benzoyl]amino]butanoate (CID 161091578) is N-[(3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-(2-phenylethynyl)benzamide;methyl (3R)-3-azido-2-[[4-(2-phenylethynyl)benzoyl]amino]butanoate.
What is the SMILES notation for N-[(3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-(2-phenylethynyl)benzamide;methyl (3R)-3-azido-2-[[4-(2-phenylethynyl)benzoyl]amino]butanoate?
The canonical SMILES for N-[(3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-(2-phenylethynyl)benzamide;methyl (3R)-3-azido-2-[[4-(2-phenylethynyl)benzoyl]amino]butanoate is COC(=O)C(NC(=O)c1ccc(C#Cc2ccccc2)cc1)[C@@H](C)N=[N+]=[N-].C[C@@H](N)C(NC(=O)c1ccc(C#Cc2ccccc2)cc1)C(=O)NO.
What is the InChIKey of N-[(3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-(2-phenylethynyl)benzamide;methyl (3R)-3-azido-2-[[4-(2-phenylethynyl)benzoyl]amino]butanoate?
The InChIKey is UHGCCQFLFKVAFD-OCDNIGBMSA-N. The full InChI is InChI=1S/C20H18N4O3.C19H19N3O3/c1-14(23-24-21)18(20(26)27-2)22-19(25)17-12-10-16(11-13-17)9-8-15-6-4-3-5-7-15;1-13(20)17(19(24)22-25)21-18(23)16-11-9-15(10-12-16)8-7-14-5-3-2-4-6-14/h3-7,10-14,18H,1-2H3,(H,22,25);2-6,9-13,17,25H,20H2,1H3,(H,21,23)(H,22,24)/t14-,18?;13-,17?/m11/s1.
What are the key properties of N-[(3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-(2-phenylethynyl)benzamide;methyl (3R)-3-azido-2-[[4-(2-phenylethynyl)benzoyl]amino]butanoate?
N-[(3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-(2-phenylethynyl)benzamide;methyl (3R)-3-azido-2-[[4-(2-phenylethynyl)benzoyl]amino]butanoate has a molecular weight of 699.77 g/mol, XLogP of 4.09, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-(2-phenylethynyl)benzamide;methyl (3R)-3-azido-2-[[4-(2-phenylethynyl)benzoyl]amino]butanoate is sourced from PubChem (CID 161091578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).