N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[(E)-4-pyridin-4-ylbut-3-en-1-ynyl]benzamide;methyl (2S,3R)-2-amino-3-hydroxybutanoate;methyl (2S,3R)-3-hydroxy-2-[[4-[(E)-4-pyridin-4-ylbut-3-en-1-ynyl]benzoyl]amino]butanoate;4-(4-pyridin-4-ylbut-1-ynyl)benzoic acid

C62H63N7O13 — CID 157388988

IUPACN-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[(E)-4-pyridin-4-ylbut-3-en-1-ynyl]benzamide;methyl (2S,3R)-2-amino-3-hydroxybutanoate;methyl (2S,3R)-3-hydroxy-2-[[4-[(E)-4-pyridin-4-ylbut-3-en-1-ynyl]benzoyl]amino]butanoate;4-(4-pyridin-4-ylbut-1-ynyl)benzoic acid
SMILESCOC(=O)[C@@H](N)[C@@H](C)O.COC(=O)[C@@H](NC(=O)c1ccc(C#C/C=C/c2ccncc2)cc1)[C@@H](C)O.C[C@@H](O)[C@H](NC(=O)c1ccc(C#C/C=C/c2ccncc2)cc1)C(=O)NO.O=C(O)c1ccc(C#CCCc2ccncc2)cc1
InChIInChI=1S/C21H20N2O4.C20H19N3O4.C16H13NO2.C5H11NO3/c1-15(24)19(21(26)27-2)23-20(25)18-9-7-16(8-10-18)5-3-4-6-17-11-13-22-14-12-17;1-14(24)18(20(26)23-27)22-19(25)17-8-6-15(7-9-17)4-2-3-5-16-10-12-21-13-11-16;18-16(19)15-7-5-13(6-8-15)3-1-2-4-14-9-11-17-12-10-14;1-3(7)4(6)5(8)9-2/h4,6-15,19,24H,1-2H3,(H,23,25);3,5-14,18,24,27H,1H3,(H,22,25)(H,23,26);5-12H,2,4H2,(H,18,19);3-4,7H,6H2,1-2H3/b6-4+;5-3+;;/t15-,19+;14-,18+;;3-,4+/m11.1/s1
InChIKeyBLTQTDXMUJIVAI-DLPSYINGSA-N
MW1114.22 g/mol
LogP4.56
Rot. Bonds15

About N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[(E)-4-pyridin-4-ylbut-3-en-1-ynyl]benzamide;methyl (2S,3R)-2-amino-3-hydroxybutanoate;methyl (2S,3R)-3-hydroxy-2-[[4-[(E)-4-pyridin-4-ylbut-3-en-1-ynyl]benzoyl]amino]butanoate;4-(4-pyridin-4-ylbut-1-ynyl)benzoic acid

N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[(E)-4-pyridin-4-ylbut-3-en-1-ynyl]benzamide;methyl (2S,3R)-2-amino-3-hydroxybutanoate;methyl (2S,3R)-3-hydroxy-2-[[4-[(E)-4-pyridin-4-ylbut-3-en-1-ynyl]benzoyl]amino]butanoate;4-(4-pyridin-4-ylbut-1-ynyl)benzoic acid (PubChem CID 157388988) has the molecular formula C62H63N7O13 and a molecular weight of 1114.22 g/mol. Its IUPAC name is N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[(E)-4-pyridin-4-ylbut-3-en-1-ynyl]benzamide;methyl (2S,3R)-2-amino-3-hydroxybutanoate;methyl (2S,3R)-3-hydroxy-2-[[4-[(E)-4-pyridin-4-ylbut-3-en-1-ynyl]benzoyl]amino]butanoate;4-(4-pyridin-4-ylbut-1-ynyl)benzoic acid.

Molecular Properties

Compound NameN-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[(E)-4-pyridin-4-ylbut-3-en-1-ynyl]benzamide;methyl (2S,3R)-2-amino-3-hydroxybutanoate;methyl (2S,3R)-3-hydroxy-2-[[4-[(E)-4-pyridin-4-ylbut-3-en-1-ynyl]benzoyl]amino]butanoate;4-(4-pyridin-4-ylbut-1-ynyl)benzoic acid
PubChem CID157388988
Molecular FormulaC62H63N7O13
Molecular Weight1114.22 g/mol
Exact Mass1113.45
IUPAC NameN-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[(E)-4-pyridin-4-ylbut-3-en-1-ynyl]benzamide;methyl (2S,3R)-2-amino-3-hydroxybutanoate;methyl (2S,3R)-3-hydroxy-2-[[4-[(E)-4-pyridin-4-ylbut-3-en-1-ynyl]benzoyl]amino]butanoate;4-(4-pyridin-4-ylbut-1-ynyl)benzoic acid
SMILESCOC(=O)[C@@H](N)[C@@H](C)O.COC(=O)[C@@H](NC(=O)c1ccc(C#C/C=C/c2ccncc2)cc1)[C@@H](C)O.C[C@@H](O)[C@H](NC(=O)c1ccc(C#C/C=C/c2ccncc2)cc1)C(=O)NO.O=C(O)c1ccc(C#CCCc2ccncc2)cc1
InChIInChI=1S/C21H20N2O4.C20H19N3O4.C16H13NO2.C5H11NO3/c1-15(24)19(21(26)27-2)23-20(25)18-9-7-16(8-10-18)5-3-4-6-17-11-13-22-14-12-17;1-14(24)18(20(26)23-27)22-19(25)17-8-6-15(7-9-17)4-2-3-5-16-10-12-21-13-11-16;18-16(19)15-7-5-13(6-8-15)3-1-2-4-14-9-11-17-12-10-14;1-3(7)4(6)5(8)9-2/h4,6-15,19,24H,1-2H3,(H,23,25);3,5-14,18,24,27H,1H3,(H,22,25)(H,23,26);5-12H,2,4H2,(H,18,19);3-4,7H,6H2,1-2H3/b6-4+;5-3+;;/t15-,19+;14-,18+;;3-,4+/m11.1/s1
InChIKeyBLTQTDXMUJIVAI-DLPSYINGSA-N
XLogP4.56
TPSA322.81 Ų
H-Bond Donors9
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001114.22
LogP ≤ 54.56
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1016

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,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[(E)-4-pyridin-4-ylbut-3-en-1-ynyl]benzamide;methyl (2S,3R)-2-amino-3-hydroxybutanoate;methyl (2S,3R)-3-hydroxy-2-[[4-[(E)-4-pyridin-4-ylbut-3-en-1-ynyl]benzoyl]amino]butanoate;4-(4-pyridin-4-ylbut-1-ynyl)benzoic acid with MolForge

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Related Compounds

N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[(E)-4-pyridin-4-ylbut-3-en-1-ynyl]benzamide
CID 59417244
4-[(E)-4-[4-(2-cyclopropylethyl)phenyl]but-3-en-1-ynyl]-N-[(2S,3S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
CID 159367410
methyl (2S,3R)-2-[[4-[(E)-4-[4-[(cyclopropylamino)methyl]phenyl]but-3-en-1-ynyl]benzoyl]amino]-3-hydroxybutanoate
CID 59417429
4-[(5S)-5-hydroxyhexa-1,3-diynyl]benzoic acid;methyl (2S,3R)-2-amino-3-hydroxybutanoate;methyl (2S,3R)-3-hydroxy-2-[[4-[(5S)-5-hydroxyhexa-1,3-diynyl]benzoyl]amino]butanoate
CID 162151722
N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[(E)-4-[4-(morpholin-4-ylmethyl)phenyl]but-1-en-3-ynyl]benzamide
CID 59416924
N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[(E)-4-(4-chlorophenyl)but-1-en-3-ynyl]benzamide
CID 59417356
N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-[(2-methoxyethylamino)methyl]phenyl]ethynyl]benzamide
CID 59697901
N-[(2S)-1-(hydroxyamino)-3-methoxy-1-oxobutan-2-yl]-4-[4-[4-(morpholin-4-ylmethyl)phenyl]but-1-en-3-ynyl]benzamide
CID 90957013
4-[(E)-4-(2-fluorophenyl)but-1-en-3-ynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
CID 59417583
N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[(E)-2-[4-(hydroxymethyl)phenyl]ethenyl]benzamide
CID 89219792
methyl 3-hydroxy-2-[[4-(6-hydroxyhexa-1,3-diynyl)benzoyl]amino]butanoate
CID 118161282
methyl (2R,3R)-2-[[4-[2-(4-aminophenyl)ethynyl]benzoyl]amino]-3-hydroxybutanoate
CID 130347727

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[(E)-4-pyridin-4-ylbut-3-en-1-ynyl]benzamide;methyl (2S,3R)-2-amino-3-hydroxybutanoate;methyl (2S,3R)-3-hydroxy-2-[[4-[(E)-4-pyridin-4-ylbut-3-en-1-ynyl]benzoyl]amino]butanoate;4-(4-pyridin-4-ylbut-1-ynyl)benzoic acid?
The IUPAC name of N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[(E)-4-pyridin-4-ylbut-3-en-1-ynyl]benzamide;methyl (2S,3R)-2-amino-3-hydroxybutanoate;methyl (2S,3R)-3-hydroxy-2-[[4-[(E)-4-pyridin-4-ylbut-3-en-1-ynyl]benzoyl]amino]butanoate;4-(4-pyridin-4-ylbut-1-ynyl)benzoic acid (CID 157388988) is N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[(E)-4-pyridin-4-ylbut-3-en-1-ynyl]benzamide;methyl (2S,3R)-2-amino-3-hydroxybutanoate;methyl (2S,3R)-3-hydroxy-2-[[4-[(E)-4-pyridin-4-ylbut-3-en-1-ynyl]benzoyl]amino]butanoate;4-(4-pyridin-4-ylbut-1-ynyl)benzoic acid.
What is the SMILES notation for N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[(E)-4-pyridin-4-ylbut-3-en-1-ynyl]benzamide;methyl (2S,3R)-2-amino-3-hydroxybutanoate;methyl (2S,3R)-3-hydroxy-2-[[4-[(E)-4-pyridin-4-ylbut-3-en-1-ynyl]benzoyl]amino]butanoate;4-(4-pyridin-4-ylbut-1-ynyl)benzoic acid?
The canonical SMILES for N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[(E)-4-pyridin-4-ylbut-3-en-1-ynyl]benzamide;methyl (2S,3R)-2-amino-3-hydroxybutanoate;methyl (2S,3R)-3-hydroxy-2-[[4-[(E)-4-pyridin-4-ylbut-3-en-1-ynyl]benzoyl]amino]butanoate;4-(4-pyridin-4-ylbut-1-ynyl)benzoic acid is COC(=O)[C@@H](N)[C@@H](C)O.COC(=O)[C@@H](NC(=O)c1ccc(C#C/C=C/c2ccncc2)cc1)[C@@H](C)O.C[C@@H](O)[C@H](NC(=O)c1ccc(C#C/C=C/c2ccncc2)cc1)C(=O)NO.O=C(O)c1ccc(C#CCCc2ccncc2)cc1.
What is the InChIKey of N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[(E)-4-pyridin-4-ylbut-3-en-1-ynyl]benzamide;methyl (2S,3R)-2-amino-3-hydroxybutanoate;methyl (2S,3R)-3-hydroxy-2-[[4-[(E)-4-pyridin-4-ylbut-3-en-1-ynyl]benzoyl]amino]butanoate;4-(4-pyridin-4-ylbut-1-ynyl)benzoic acid?
The InChIKey is BLTQTDXMUJIVAI-DLPSYINGSA-N. The full InChI is InChI=1S/C21H20N2O4.C20H19N3O4.C16H13NO2.C5H11NO3/c1-15(24)19(21(26)27-2)23-20(25)18-9-7-16(8-10-18)5-3-4-6-17-11-13-22-14-12-17;1-14(24)18(20(26)23-27)22-19(25)17-8-6-15(7-9-17)4-2-3-5-16-10-12-21-13-11-16;18-16(19)15-7-5-13(6-8-15)3-1-2-4-14-9-11-17-12-10-14;1-3(7)4(6)5(8)9-2/h4,6-15,19,24H,1-2H3,(H,23,25);3,5-14,18,24,27H,1H3,(H,22,25)(H,23,26);5-12H,2,4H2,(H,18,19);3-4,7H,6H2,1-2H3/b6-4+;5-3+;;/t15-,19+;14-,18+;;3-,4+/m11.1/s1.
What are the key properties of N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[(E)-4-pyridin-4-ylbut-3-en-1-ynyl]benzamide;methyl (2S,3R)-2-amino-3-hydroxybutanoate;methyl (2S,3R)-3-hydroxy-2-[[4-[(E)-4-pyridin-4-ylbut-3-en-1-ynyl]benzoyl]amino]butanoate;4-(4-pyridin-4-ylbut-1-ynyl)benzoic acid?
N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[(E)-4-pyridin-4-ylbut-3-en-1-ynyl]benzamide;methyl (2S,3R)-2-amino-3-hydroxybutanoate;methyl (2S,3R)-3-hydroxy-2-[[4-[(E)-4-pyridin-4-ylbut-3-en-1-ynyl]benzoyl]amino]butanoate;4-(4-pyridin-4-ylbut-1-ynyl)benzoic acid has a molecular weight of 1114.22 g/mol, XLogP of 4.56, 15 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[(E)-4-pyridin-4-ylbut-3-en-1-ynyl]benzamide;methyl (2S,3R)-2-amino-3-hydroxybutanoate;methyl (2S,3R)-3-hydroxy-2-[[4-[(E)-4-pyridin-4-ylbut-3-en-1-ynyl]benzoyl]amino]butanoate;4-(4-pyridin-4-ylbut-1-ynyl)benzoic acid is sourced from PubChem (CID 157388988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).