(2S,3R)-3-[[[(2R)-2-aminopropanoyl]-(3-hydroxy-2,2-dimethylpropyl)amino]carbamoyl]-N-hydroxy-5-methyl-2-(3-phenylprop-2-enyl)hexanamide;4-methylbenzenesulfonic acid

C32H48N4O8S — CID 173233290

IUPAC(2S,3R)-3-[[[(2R)-2-aminopropanoyl]-(3-hydroxy-2,2-dimethylpropyl)amino]carbamoyl]-N-hydroxy-5-methyl-2-(3-phenylprop-2-enyl)hexanamide;4-methylbenzenesulfonic acid
SMILESCC(C)C[C@@H](C(=O)NN(CC(C)(C)CO)C(=O)[C@@H](C)N)[C@H](CC=Cc1ccccc1)C(=O)NO.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C25H40N4O5.C7H8O3S/c1-17(2)14-21(20(23(32)28-34)13-9-12-19-10-7-6-8-11-19)22(31)27-29(24(33)18(3)26)15-25(4,5)16-30;1-6-2-4-7(5-3-6)11(8,9)10/h6-12,17-18,20-21,30,34H,13-16,26H2,1-5H3,(H,27,31)(H,28,32);2-5H,1H3,(H,8,9,10)/t18-,20+,21-;/m1./s1
InChIKeyRZHODQUHFYMJHG-XUYZFQGESA-N
MW648.82 g/mol
LogP3.34
Rot. Bonds13

About (2S,3R)-3-[[[(2R)-2-aminopropanoyl]-(3-hydroxy-2,2-dimethylpropyl)amino]carbamoyl]-N-hydroxy-5-methyl-2-(3-phenylprop-2-enyl)hexanamide;4-methylbenzenesulfonic acid

(2S,3R)-3-[[[(2R)-2-aminopropanoyl]-(3-hydroxy-2,2-dimethylpropyl)amino]carbamoyl]-N-hydroxy-5-methyl-2-(3-phenylprop-2-enyl)hexanamide;4-methylbenzenesulfonic acid (PubChem CID 173233290) has the molecular formula C32H48N4O8S and a molecular weight of 648.82 g/mol. Its IUPAC name is (2S,3R)-3-[[[(2R)-2-aminopropanoyl]-(3-hydroxy-2,2-dimethylpropyl)amino]carbamoyl]-N-hydroxy-5-methyl-2-(3-phenylprop-2-enyl)hexanamide;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name(2S,3R)-3-[[[(2R)-2-aminopropanoyl]-(3-hydroxy-2,2-dimethylpropyl)amino]carbamoyl]-N-hydroxy-5-methyl-2-(3-phenylprop-2-enyl)hexanamide;4-methylbenzenesulfonic acid
PubChem CID173233290
Molecular FormulaC32H48N4O8S
Molecular Weight648.82 g/mol
Exact Mass648.32
IUPAC Name(2S,3R)-3-[[[(2R)-2-aminopropanoyl]-(3-hydroxy-2,2-dimethylpropyl)amino]carbamoyl]-N-hydroxy-5-methyl-2-(3-phenylprop-2-enyl)hexanamide;4-methylbenzenesulfonic acid
SMILESCC(C)C[C@@H](C(=O)NN(CC(C)(C)CO)C(=O)[C@@H](C)N)[C@H](CC=Cc1ccccc1)C(=O)NO.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C25H40N4O5.C7H8O3S/c1-17(2)14-21(20(23(32)28-34)13-9-12-19-10-7-6-8-11-19)22(31)27-29(24(33)18(3)26)15-25(4,5)16-30;1-6-2-4-7(5-3-6)11(8,9)10/h6-12,17-18,20-21,30,34H,13-16,26H2,1-5H3,(H,27,31)(H,28,32);2-5H,1H3,(H,8,9,10)/t18-,20+,21-;/m1./s1
InChIKeyRZHODQUHFYMJHG-XUYZFQGESA-N
XLogP3.34
TPSA199.36 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.82
LogP ≤ 53.34
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(2S,3R)-3-[[[(2R)-2-aminopropanoyl]-(2-methylpropyl)amino]carbamoyl]-N-hydroxy-5-methyl-2-(3-phenylprop-2-enyl)hexanamide
CID 173232947
(2S,3R)-3-[[[(2R)-2-aminopropanoyl]-propylamino]carbamoyl]-5-methyl-N-(oxan-2-yloxy)-2-(3-phenylprop-2-enyl)hexanamide;4-methylbenzenesulfonic acid
CID 173233139
(2S,3R)-3-[[[(2R)-2-aminopropanoyl]-[(2S)-2-methylbutyl]amino]carbamoyl]-N-hydroxy-5-methyl-2-(3-phenylprop-2-enyl)hexanamide
CID 173232867
(2S)-2-[(2R)-1-[2-[(2R)-2-aminopropanoyl]-2-(2-methylpropyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-N-hydroxy-5-phenylpent-4-enamide
CID 173233043
(2S)-2-amino-4-[[[(2R,3S)-3-(hydroxycarbamoyl)-2-(2-methylpropyl)-6-phenylhex-5-enoyl]amino]-(2-methylpropyl)amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid
CID 173232992
(2S,3R)-3-[[(1-aminocyclopentanecarbonyl)-(2-methylpropyl)amino]carbamoyl]-N-hydroxy-5-methyl-2-(3-phenylprop-2-enyl)hexanamide
CID 173233112
(2S,3R)-3-[[cyclopropylmethyl(methylsulfonyl)amino]carbamoyl]-N-hydroxy-5-methyl-2-(3-phenylprop-2-enyl)hexanamide
CID 173231639
tert-butyl (2S,3R)-3-[(N-benzylsulfonylanilino)carbamoyl]-5-methyl-2-[(E)-3-phenylprop-2-enyl]hexanoate
CID 86756728
(2S,3R)-3-[[(2,6-dichlorophenyl)methyl-methylsulfonylamino]carbamoyl]-N-hydroxy-5-methyl-2-(3-phenylprop-2-enyl)hexanamide
CID 173231807
(2S,3R)-3-[[[(2R)-2-aminopropanoyl]-[2-(oxan-2-yloxy)ethyl]amino]carbamoyl]-5-methyl-N-(oxan-2-yloxy)-2-(3-phenylprop-2-enyl)hexanamide
CID 173233258
(2S,3R)-3-[[3-(diethylamino)propylsulfonyl-(2-methylpropyl)amino]carbamoyl]-N-hydroxy-5-methyl-2-[(E)-3-phenylprop-2-enyl]hexanamide
CID 86757190
(2S,3S)-3-[[N-(benzylcarbamoyl)anilino]carbamoyl]-5-methyl-2-(3-phenylprop-2-enyl)hexanoic acid
CID 54104825

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[[[(2R)-2-aminopropanoyl]-(3-hydroxy-2,2-dimethylpropyl)amino]carbamoyl]-N-hydroxy-5-methyl-2-(3-phenylprop-2-enyl)hexanamide;4-methylbenzenesulfonic acid?
The IUPAC name of (2S,3R)-3-[[[(2R)-2-aminopropanoyl]-(3-hydroxy-2,2-dimethylpropyl)amino]carbamoyl]-N-hydroxy-5-methyl-2-(3-phenylprop-2-enyl)hexanamide;4-methylbenzenesulfonic acid (CID 173233290) is (2S,3R)-3-[[[(2R)-2-aminopropanoyl]-(3-hydroxy-2,2-dimethylpropyl)amino]carbamoyl]-N-hydroxy-5-methyl-2-(3-phenylprop-2-enyl)hexanamide;4-methylbenzenesulfonic acid.
What is the SMILES notation for (2S,3R)-3-[[[(2R)-2-aminopropanoyl]-(3-hydroxy-2,2-dimethylpropyl)amino]carbamoyl]-N-hydroxy-5-methyl-2-(3-phenylprop-2-enyl)hexanamide;4-methylbenzenesulfonic acid?
The canonical SMILES for (2S,3R)-3-[[[(2R)-2-aminopropanoyl]-(3-hydroxy-2,2-dimethylpropyl)amino]carbamoyl]-N-hydroxy-5-methyl-2-(3-phenylprop-2-enyl)hexanamide;4-methylbenzenesulfonic acid is CC(C)C[C@@H](C(=O)NN(CC(C)(C)CO)C(=O)[C@@H](C)N)[C@H](CC=Cc1ccccc1)C(=O)NO.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of (2S,3R)-3-[[[(2R)-2-aminopropanoyl]-(3-hydroxy-2,2-dimethylpropyl)amino]carbamoyl]-N-hydroxy-5-methyl-2-(3-phenylprop-2-enyl)hexanamide;4-methylbenzenesulfonic acid?
The InChIKey is RZHODQUHFYMJHG-XUYZFQGESA-N. The full InChI is InChI=1S/C25H40N4O5.C7H8O3S/c1-17(2)14-21(20(23(32)28-34)13-9-12-19-10-7-6-8-11-19)22(31)27-29(24(33)18(3)26)15-25(4,5)16-30;1-6-2-4-7(5-3-6)11(8,9)10/h6-12,17-18,20-21,30,34H,13-16,26H2,1-5H3,(H,27,31)(H,28,32);2-5H,1H3,(H,8,9,10)/t18-,20+,21-;/m1./s1.
What are the key properties of (2S,3R)-3-[[[(2R)-2-aminopropanoyl]-(3-hydroxy-2,2-dimethylpropyl)amino]carbamoyl]-N-hydroxy-5-methyl-2-(3-phenylprop-2-enyl)hexanamide;4-methylbenzenesulfonic acid?
(2S,3R)-3-[[[(2R)-2-aminopropanoyl]-(3-hydroxy-2,2-dimethylpropyl)amino]carbamoyl]-N-hydroxy-5-methyl-2-(3-phenylprop-2-enyl)hexanamide;4-methylbenzenesulfonic acid has a molecular weight of 648.82 g/mol, XLogP of 3.34, 13 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[[[(2R)-2-aminopropanoyl]-(3-hydroxy-2,2-dimethylpropyl)amino]carbamoyl]-N-hydroxy-5-methyl-2-(3-phenylprop-2-enyl)hexanamide;4-methylbenzenesulfonic acid is sourced from PubChem (CID 173233290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).