N-[(2R)-1-(hydroxyamino)-3-methyl-3-methylsulfanyl-1-oxobutan-2-yl]-4-[4-[(2S)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]benzamide;4-[4-[(2S)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]benzoic acid;methyl (2R)-2-amino-3-methyl-3-methylsulfanylbutanoate;methyl (2R)-2-[[4-[4-[(2S)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]benzoyl]amino]-3-methyl-3-methylsulfanylbutanoate

C65H76N4O13S3 — CID 159103097

About N-[(2R)-1-(hydroxyamino)-3-methyl-3-methylsulfanyl-1-oxobutan-2-yl]-4-[4-[(2S)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]benzamide;4-[4-[(2S)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]benzoic acid;methyl (2R)-2-amino-3-methyl-3-methylsulfanylbutanoate;methyl (2R)-2-[[4-[4-[(2S)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]benzoyl]amino]-3-methyl-3-methylsulfanylbutanoate

N-[(2R)-1-(hydroxyamino)-3-methyl-3-methylsulfanyl-1-oxobutan-2-yl]-4-[4-[(2S)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]benzamide;4-[4-[(2S)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]benzoic acid;methyl (2R)-2-amino-3-methyl-3-methylsulfanylbutanoate;methyl (2R)-2-[[4-[4-[(2S)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]benzoyl]amino]-3-methyl-3-methylsulfanylbutanoate (PubChem CID 159103097) has the molecular formula C65H76N4O13S3 and a molecular weight of 1217.54 g/mol. Its IUPAC name is N-[(2R)-1-(hydroxyamino)-3-methyl-3-methylsulfanyl-1-oxobutan-2-yl]-4-[4-[(2S)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]benzamide;4-[4-[(2S)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]benzoic acid;methyl (2R)-2-amino-3-methyl-3-methylsulfanylbutanoate;methyl (2R)-2-[[4-[4-[(2S)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]benzoyl]amino]-3-methyl-3-methylsulfanylbutanoate.

Molecular Properties

• Compound Name: N-[(2R)-1-(hydroxyamino)-3-methyl-3-methylsulfanyl-1-oxobutan-2-yl]-4-[4-[(2S)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]benzamide;4-[4-[(2S)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]benzoic acid;methyl (2R)-2-amino-3-methyl-3-methylsulfanylbutanoate;methyl (2R)-2-[[4-[4-[(2S)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]benzoyl]amino]-3-methyl-3-methylsulfanylbutanoate
• PubChem CID: 159103097
• Molecular Formula: C65H76N4O13S3
• Molecular Weight: 1217.54 g/mol
• Exact Mass: 1216.46
• IUPAC Name: N-[(2R)-1-(hydroxyamino)-3-methyl-3-methylsulfanyl-1-oxobutan-2-yl]-4-[4-[(2S)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]benzamide;4-[4-[(2S)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]benzoic acid;methyl (2R)-2-amino-3-methyl-3-methylsulfanylbutanoate;methyl (2R)-2-[[4-[4-[(2S)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]benzoyl]amino]-3-methyl-3-methylsulfanylbutanoate
• SMILES: COC(=O)[C@@H](N)C(C)(C)SC.COC(=O)[C@@H](NC(=O)c1ccc(C#CC#CC2C[C@@H]2CO)cc1)C(C)(C)SC.CSC(C)(C)[C@H](NC(=O)c1ccc(C#CC#CC2C[C@@H]2CO)cc1)C(=O)NO.O=C(O)c1ccc(C#CC#CC2C[C@@H]2CO)cc1
• InChI: InChI=1S/C22H25NO4S.C21H24N2O4S.C15H12O3.C7H15NO2S/c1-22(2,28-4)19(21(26)27-3)23-20(25)16-11-9-15(10-12-16)7-5-6-8-17-13-18(17)14-24;1-21(2,28-3)18(20(26)23-27)22-19(25)15-10-8-14(9-11-15)6-4-5-7-16-12-17(16)13-24;16-10-14-9-13(14)4-2-1-3-11-5-7-12(8-6-11)15(17)18;1-7(2,11-4)5(8)6(9)10-3/h9-12,17-19,24H,13-14H2,1-4H3,(H,23,25);8-11,16-18,24,27H,12-13H2,1-3H3,(H,22,25)(H,23,26);5-8,13-14,16H,9-10H2,(H,17,18);5H,8H2,1-4H3/t17?,18-,19-;16?,17-,18-;13?,14-;5-/m1111/s1
• InChIKey: KDNKYDABSPELAD-WWQYWIFJSA-N
• XLogP: 5.49
• TPSA: 284.14 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 16
• Rotatable Bonds: 17
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1217.54
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	16

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'}

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-(hydroxyamino)-3-methyl-3-methylsulfanyl-1-oxobutan-2-yl]-4-[4-[(2S)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]benzamide;4-[4-[(2S)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]benzoic acid;methyl (2R)-2-amino-3-methyl-3-methylsulfanylbutanoate;methyl (2R)-2-[[4-[4-[(2S)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]benzoyl]amino]-3-methyl-3-methylsulfanylbutanoate?

The IUPAC name of N-[(2R)-1-(hydroxyamino)-3-methyl-3-methylsulfanyl-1-oxobutan-2-yl]-4-[4-[(2S)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]benzamide;4-[4-[(2S)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]benzoic acid;methyl (2R)-2-amino-3-methyl-3-methylsulfanylbutanoate;methyl (2R)-2-[[4-[4-[(2S)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]benzoyl]amino]-3-methyl-3-methylsulfanylbutanoate (CID 159103097) is N-[(2R)-1-(hydroxyamino)-3-methyl-3-methylsulfanyl-1-oxobutan-2-yl]-4-[4-[(2S)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]benzamide;4-[4-[(2S)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]benzoic acid;methyl (2R)-2-amino-3-methyl-3-methylsulfanylbutanoate;methyl (2R)-2-[[4-[4-[(2S)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]benzoyl]amino]-3-methyl-3-methylsulfanylbutanoate.

What is the SMILES notation for N-[(2R)-1-(hydroxyamino)-3-methyl-3-methylsulfanyl-1-oxobutan-2-yl]-4-[4-[(2S)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]benzamide;4-[4-[(2S)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]benzoic acid;methyl (2R)-2-amino-3-methyl-3-methylsulfanylbutanoate;methyl (2R)-2-[[4-[4-[(2S)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]benzoyl]amino]-3-methyl-3-methylsulfanylbutanoate?

The canonical SMILES for N-[(2R)-1-(hydroxyamino)-3-methyl-3-methylsulfanyl-1-oxobutan-2-yl]-4-[4-[(2S)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]benzamide;4-[4-[(2S)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]benzoic acid;methyl (2R)-2-amino-3-methyl-3-methylsulfanylbutanoate;methyl (2R)-2-[[4-[4-[(2S)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]benzoyl]amino]-3-methyl-3-methylsulfanylbutanoate is COC(=O)[C@@H](N)C(C)(C)SC.COC(=O)[C@@H](NC(=O)c1ccc(C#CC#CC2C[C@@H]2CO)cc1)C(C)(C)SC.CSC(C)(C)[C@H](NC(=O)c1ccc(C#CC#CC2C[C@@H]2CO)cc1)C(=O)NO.O=C(O)c1ccc(C#CC#CC2C[C@@H]2CO)cc1.

What is the InChIKey of N-[(2R)-1-(hydroxyamino)-3-methyl-3-methylsulfanyl-1-oxobutan-2-yl]-4-[4-[(2S)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]benzamide;4-[4-[(2S)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]benzoic acid;methyl (2R)-2-amino-3-methyl-3-methylsulfanylbutanoate;methyl (2R)-2-[[4-[4-[(2S)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]benzoyl]amino]-3-methyl-3-methylsulfanylbutanoate?

The InChIKey is KDNKYDABSPELAD-WWQYWIFJSA-N. The full InChI is InChI=1S/C22H25NO4S.C21H24N2O4S.C15H12O3.C7H15NO2S/c1-22(2,28-4)19(21(26)27-3)23-20(25)16-11-9-15(10-12-16)7-5-6-8-17-13-18(17)14-24;1-21(2,28-3)18(20(26)23-27)22-19(25)15-10-8-14(9-11-15)6-4-5-7-16-12-17(16)13-24;16-10-14-9-13(14)4-2-1-3-11-5-7-12(8-6-11)15(17)18;1-7(2,11-4)5(8)6(9)10-3/h9-12,17-19,24H,13-14H2,1-4H3,(H,23,25);8-11,16-18,24,27H,12-13H2,1-3H3,(H,22,25)(H,23,26);5-8,13-14,16H,9-10H2,(H,17,18);5H,8H2,1-4H3/t17?,18-,19-;16?,17-,18-;13?,14-;5-/m1111/s1.

What are the key properties of N-[(2R)-1-(hydroxyamino)-3-methyl-3-methylsulfanyl-1-oxobutan-2-yl]-4-[4-[(2S)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]benzamide;4-[4-[(2S)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]benzoic acid;methyl (2R)-2-amino-3-methyl-3-methylsulfanylbutanoate;methyl (2R)-2-[[4-[4-[(2S)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]benzoyl]amino]-3-methyl-3-methylsulfanylbutanoate?

N-[(2R)-1-(hydroxyamino)-3-methyl-3-methylsulfanyl-1-oxobutan-2-yl]-4-[4-[(2S)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]benzamide;4-[4-[(2S)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]benzoic acid;methyl (2R)-2-amino-3-methyl-3-methylsulfanylbutanoate;methyl (2R)-2-[[4-[4-[(2S)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]benzoyl]amino]-3-methyl-3-methylsulfanylbutanoate has a molecular weight of 1217.54 g/mol, XLogP of 5.49, 17 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-(hydroxyamino)-3-methyl-3-methylsulfanyl-1-oxobutan-2-yl]-4-[4-[(2S)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]benzamide;4-[4-[(2S)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]benzoic acid;methyl (2R)-2-amino-3-methyl-3-methylsulfanylbutanoate;methyl (2R)-2-[[4-[4-[(2S)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]benzoyl]amino]-3-methyl-3-methylsulfanylbutanoate is sourced from PubChem (CID 159103097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).