(2R,3R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-[(1,3-thiazole-2-carbonylamino)methyl]butanediamide

C20H33N5O5S — CID 42609673

IUPAC(2R,3R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-[(1,3-thiazole-2-carbonylamino)methyl]butanediamide
SMILESCNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](CNC(=O)c1nccs1)C(=O)NO)C(C)(C)C
InChIInChI=1S/C20H33N5O5S/c1-11(2)9-12(15(26)24-14(17(28)21-6)20(3,4)5)13(16(27)25-30)10-23-18(29)19-22-7-8-31-19/h7-8,11-14,30H,9-10H2,1-6H3,(H,21,28)(H,23,29)(H,24,26)(H,25,27)/t12-,13+,14-/m1/s1
InChIKeyGAHIXYNNFMCKFQ-HZSPNIEDSA-N
MW455.58 g/mol
LogP0.93
Rot. Bonds10

About (2R,3R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-[(1,3-thiazole-2-carbonylamino)methyl]butanediamide

(2R,3R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-[(1,3-thiazole-2-carbonylamino)methyl]butanediamide (PubChem CID 42609673) has the molecular formula C20H33N5O5S and a molecular weight of 455.58 g/mol. Its IUPAC name is (2R,3R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-[(1,3-thiazole-2-carbonylamino)methyl]butanediamide.

Molecular Properties

Compound Name(2R,3R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-[(1,3-thiazole-2-carbonylamino)methyl]butanediamide
PubChem CID42609673
Molecular FormulaC20H33N5O5S
Molecular Weight455.58 g/mol
Exact Mass455.22
IUPAC Name(2R,3R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-[(1,3-thiazole-2-carbonylamino)methyl]butanediamide
SMILESCNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](CNC(=O)c1nccs1)C(=O)NO)C(C)(C)C
InChIInChI=1S/C20H33N5O5S/c1-11(2)9-12(15(26)24-14(17(28)21-6)20(3,4)5)13(16(27)25-30)10-23-18(29)19-22-7-8-31-19/h7-8,11-14,30H,9-10H2,1-6H3,(H,21,28)(H,23,29)(H,24,26)(H,25,27)/t12-,13+,14-/m1/s1
InChIKeyGAHIXYNNFMCKFQ-HZSPNIEDSA-N
XLogP0.93
TPSA149.52 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 50.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2R,3R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-[(1,3-thiazole-2-carbonylamino)methyl]butanediamide with MolForge

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Related Compounds

Ac-Asp(1)-Leu-Lys(1)-Arg-thiazol-2-yl
CID 155436539
Ac-Asn-Lys-Leu-Arg-thiazol-2-yl
CID 118721655
acs.jmedchem.1c00409_ST.631
CID 162533877
Ac-Val-Leu-Ala((S)-2-oxopyrrolidin-3-yl)-thiazol-2-yl
CID 71508836
2-(cyclopentylmethyl)-N-[(1S)-2,2-dimethyl-1-[4-(thiazol-2-ylmethyl)piperazine-1-carbonyl]propyl]-3-[formyl(hydroxy)amino]propanamide
CID 510181
(3S)-3-cyclopentyl-N-[(3S)-2,2-dimethyl-4-oxopentan-3-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide;ethane;2-methyl-1,3-thiazole
CID 141867727
Ac-Asp(1)-Leu-Lys(1)-DL-Arg-thiazol-2-yl
CID 155436540
2-(2,2-Dimethylpropyl)-2-(1,3-thiazole-2-carbonylamino)butanediamide
CID 175298534
1-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-3-(2-methylpropyl)-2,5,8-trioxo-1,4,9-triazacyclotetradecane-14-carboxamide
CID 178512720
(2R)-2-(cyclopentylmethyl)-N-[3,3-dimethyl-1-oxo-1-[4-(1,3-thiazol-2-ylmethyl)piperazin-1-yl]butan-2-yl]-3-[formyl(hydroxy)amino]propanamide
CID 9870345
4-(2-aminoethyl)-5,5-dimethyl-N-(1,3-thiazol-2-ylmethyl)hexanamide
CID 64359777
4-(2-aminoethyl)-5,5-dimethyl-N-[1-(1,3-thiazol-2-yl)propyl]hexanamide
CID 64480506

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-[(1,3-thiazole-2-carbonylamino)methyl]butanediamide?
The IUPAC name of (2R,3R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-[(1,3-thiazole-2-carbonylamino)methyl]butanediamide (CID 42609673) is (2R,3R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-[(1,3-thiazole-2-carbonylamino)methyl]butanediamide.
What is the SMILES notation for (2R,3R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-[(1,3-thiazole-2-carbonylamino)methyl]butanediamide?
The canonical SMILES for (2R,3R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-[(1,3-thiazole-2-carbonylamino)methyl]butanediamide is CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](CNC(=O)c1nccs1)C(=O)NO)C(C)(C)C.
What is the InChIKey of (2R,3R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-[(1,3-thiazole-2-carbonylamino)methyl]butanediamide?
The InChIKey is GAHIXYNNFMCKFQ-HZSPNIEDSA-N. The full InChI is InChI=1S/C20H33N5O5S/c1-11(2)9-12(15(26)24-14(17(28)21-6)20(3,4)5)13(16(27)25-30)10-23-18(29)19-22-7-8-31-19/h7-8,11-14,30H,9-10H2,1-6H3,(H,21,28)(H,23,29)(H,24,26)(H,25,27)/t12-,13+,14-/m1/s1.
What are the key properties of (2R,3R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-[(1,3-thiazole-2-carbonylamino)methyl]butanediamide?
(2R,3R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-[(1,3-thiazole-2-carbonylamino)methyl]butanediamide has a molecular weight of 455.58 g/mol, XLogP of 0.93, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-[(1,3-thiazole-2-carbonylamino)methyl]butanediamide is sourced from PubChem (CID 42609673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).