(2S,3R)-3-[[(2,6-dichlorophenyl)methyl-methylsulfonylamino]carbamoyl]-N-hydroxy-5-methyl-2-(3-phenylprop-2-enyl)hexanamide

C25H31Cl2N3O5S — CID 173231807

IUPAC(2S,3R)-3-[[(2,6-dichlorophenyl)methyl-methylsulfonylamino]carbamoyl]-N-hydroxy-5-methyl-2-(3-phenylprop-2-enyl)hexanamide
SMILESCC(C)C[C@@H](C(=O)NN(Cc1c(Cl)cccc1Cl)S(C)(=O)=O)[C@H](CC=Cc1ccccc1)C(=O)NO
InChIInChI=1S/C25H31Cl2N3O5S/c1-17(2)15-20(19(25(32)29-33)12-7-11-18-9-5-4-6-10-18)24(31)28-30(36(3,34)35)16-21-22(26)13-8-14-23(21)27/h4-11,13-14,17,19-20,33H,12,15-16H2,1-3H3,(H,28,31)(H,29,32)/t19-,20+/m0/s1
InChIKeyFISTYEREPKMUSF-VQTJNVASSA-N
MW556.51 g/mol
LogP4.67
Rot. Bonds12

About (2S,3R)-3-[[(2,6-dichlorophenyl)methyl-methylsulfonylamino]carbamoyl]-N-hydroxy-5-methyl-2-(3-phenylprop-2-enyl)hexanamide

(2S,3R)-3-[[(2,6-dichlorophenyl)methyl-methylsulfonylamino]carbamoyl]-N-hydroxy-5-methyl-2-(3-phenylprop-2-enyl)hexanamide (PubChem CID 173231807) has the molecular formula C25H31Cl2N3O5S and a molecular weight of 556.51 g/mol. Its IUPAC name is (2S,3R)-3-[[(2,6-dichlorophenyl)methyl-methylsulfonylamino]carbamoyl]-N-hydroxy-5-methyl-2-(3-phenylprop-2-enyl)hexanamide.

Molecular Properties

Compound Name(2S,3R)-3-[[(2,6-dichlorophenyl)methyl-methylsulfonylamino]carbamoyl]-N-hydroxy-5-methyl-2-(3-phenylprop-2-enyl)hexanamide
PubChem CID173231807
Molecular FormulaC25H31Cl2N3O5S
Molecular Weight556.51 g/mol
Exact Mass555.14
IUPAC Name(2S,3R)-3-[[(2,6-dichlorophenyl)methyl-methylsulfonylamino]carbamoyl]-N-hydroxy-5-methyl-2-(3-phenylprop-2-enyl)hexanamide
SMILESCC(C)C[C@@H](C(=O)NN(Cc1c(Cl)cccc1Cl)S(C)(=O)=O)[C@H](CC=Cc1ccccc1)C(=O)NO
InChIInChI=1S/C25H31Cl2N3O5S/c1-17(2)15-20(19(25(32)29-33)12-7-11-18-9-5-4-6-10-18)24(31)28-30(36(3,34)35)16-21-22(26)13-8-14-23(21)27/h4-11,13-14,17,19-20,33H,12,15-16H2,1-3H3,(H,28,31)(H,29,32)/t19-,20+/m0/s1
InChIKeyFISTYEREPKMUSF-VQTJNVASSA-N
XLogP4.67
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.51
LogP ≤ 54.67
H-Bond Donors ≤ 53
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'}

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Related Compounds

(2S,3R)-3-[[cyclopropylmethyl(methylsulfonyl)amino]carbamoyl]-N-hydroxy-5-methyl-2-(3-phenylprop-2-enyl)hexanamide
CID 173231639
N-hydroxy-2-[4-methyl-1-[2-(2-methylpropyl)-2-methylsulfonylhydrazinyl]-1-oxopentan-2-yl]-6-phenylhex-4-enamide
CID 74012259
(2S,3R)-N-hydroxy-5-methyl-3-[[2-methylpropyl(methylsulfonyl)amino]carbamoyl]-2-(3-pyrimidin-5-ylprop-2-enyl)hexanamide
CID 151789335
(2S,3R)-3-[[3-(diethylamino)propylsulfonyl-(2-methylpropyl)amino]carbamoyl]-N-hydroxy-5-methyl-2-[(E)-3-phenylprop-2-enyl]hexanamide
CID 86757190
(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]-[(2S)-2-methylbutyl]amino]carbamoyl]-N-hydroxy-5-methyl-2-(3-phenylprop-2-enyl)hexanamide
CID 173232867
(2S,3R)-5-methyl-3-[[methylsulfonyl(3-phenylprop-2-enyl)amino]carbamoyl]-N-(oxan-2-yloxy)-2-(3-phenylprop-2-enyl)hexanamide
CID 173231835
(2R,3S)-N-(3-benzyl-2,4,5-trioxoimidazolidin-1-yl)-N'-hydroxy-2-(2-methylpropyl)-3-[(E)-3-phenylprop-2-enyl]butanediamide
CID 86757335
(2S,3S)-3-[[N-(benzylcarbamoyl)anilino]carbamoyl]-5-methyl-2-(3-phenylprop-2-enyl)hexanoic acid
CID 54104825
(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
(2S,3R)-5-methyl-3-[(2-methylpropylamino)carbamoyl]-2-[(E)-3-phenylprop-2-enyl]hexanoic acid
CID 134882450
(2S,3R)-3-[(3-benzyl-2-oxo-1H-imidazol-4-yl)carbamoyl]-5-methyl-2-[(E)-3-phenylprop-2-enyl]hexanoic acid
CID 70203909

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[[(2,6-dichlorophenyl)methyl-methylsulfonylamino]carbamoyl]-N-hydroxy-5-methyl-2-(3-phenylprop-2-enyl)hexanamide?
The IUPAC name of (2S,3R)-3-[[(2,6-dichlorophenyl)methyl-methylsulfonylamino]carbamoyl]-N-hydroxy-5-methyl-2-(3-phenylprop-2-enyl)hexanamide (CID 173231807) is (2S,3R)-3-[[(2,6-dichlorophenyl)methyl-methylsulfonylamino]carbamoyl]-N-hydroxy-5-methyl-2-(3-phenylprop-2-enyl)hexanamide.
What is the SMILES notation for (2S,3R)-3-[[(2,6-dichlorophenyl)methyl-methylsulfonylamino]carbamoyl]-N-hydroxy-5-methyl-2-(3-phenylprop-2-enyl)hexanamide?
The canonical SMILES for (2S,3R)-3-[[(2,6-dichlorophenyl)methyl-methylsulfonylamino]carbamoyl]-N-hydroxy-5-methyl-2-(3-phenylprop-2-enyl)hexanamide is CC(C)C[C@@H](C(=O)NN(Cc1c(Cl)cccc1Cl)S(C)(=O)=O)[C@H](CC=Cc1ccccc1)C(=O)NO.
What is the InChIKey of (2S,3R)-3-[[(2,6-dichlorophenyl)methyl-methylsulfonylamino]carbamoyl]-N-hydroxy-5-methyl-2-(3-phenylprop-2-enyl)hexanamide?
The InChIKey is FISTYEREPKMUSF-VQTJNVASSA-N. The full InChI is InChI=1S/C25H31Cl2N3O5S/c1-17(2)15-20(19(25(32)29-33)12-7-11-18-9-5-4-6-10-18)24(31)28-30(36(3,34)35)16-21-22(26)13-8-14-23(21)27/h4-11,13-14,17,19-20,33H,12,15-16H2,1-3H3,(H,28,31)(H,29,32)/t19-,20+/m0/s1.
What are the key properties of (2S,3R)-3-[[(2,6-dichlorophenyl)methyl-methylsulfonylamino]carbamoyl]-N-hydroxy-5-methyl-2-(3-phenylprop-2-enyl)hexanamide?
(2S,3R)-3-[[(2,6-dichlorophenyl)methyl-methylsulfonylamino]carbamoyl]-N-hydroxy-5-methyl-2-(3-phenylprop-2-enyl)hexanamide has a molecular weight of 556.51 g/mol, XLogP of 4.67, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[[(2,6-dichlorophenyl)methyl-methylsulfonylamino]carbamoyl]-N-hydroxy-5-methyl-2-(3-phenylprop-2-enyl)hexanamide is sourced from PubChem (CID 173231807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).