(2R,3S)-N-(2,6-dioxo-1,3-diazinan-1-yl)-N'-hydroxy-2-(2-methylpropyl)-3-(3-phenylprop-2-enyl)butanediamide

C21H28N4O5 — CID 173203065

IUPAC(2R,3S)-N-(2,6-dioxo-1,3-diazinan-1-yl)-N'-hydroxy-2-(2-methylpropyl)-3-(3-phenylprop-2-enyl)butanediamide
SMILESCC(C)C[C@@H](C(=O)NN1C(=O)CCNC1=O)C(CC=Cc1ccccc1)C(=O)NO
InChIInChI=1S/C21H28N4O5/c1-14(2)13-17(19(27)23-25-18(26)11-12-22-21(25)29)16(20(28)24-30)10-6-9-15-7-4-3-5-8-15/h3-9,14,16-17,30H,10-13H2,1-2H3,(H,22,29)(H,23,27)(H,24,28)/t16?,17-/m1/s1
InChIKeyJJGNELPGJOZXFJ-ZYMOGRSISA-N
MW416.48 g/mol
LogP1.85
Rot. Bonds9

About (2R,3S)-N-(2,6-dioxo-1,3-diazinan-1-yl)-N'-hydroxy-2-(2-methylpropyl)-3-(3-phenylprop-2-enyl)butanediamide

(2R,3S)-N-(2,6-dioxo-1,3-diazinan-1-yl)-N'-hydroxy-2-(2-methylpropyl)-3-(3-phenylprop-2-enyl)butanediamide (PubChem CID 173203065) has the molecular formula C21H28N4O5 and a molecular weight of 416.48 g/mol. Its IUPAC name is (2R,3S)-N-(2,6-dioxo-1,3-diazinan-1-yl)-N'-hydroxy-2-(2-methylpropyl)-3-(3-phenylprop-2-enyl)butanediamide.

Molecular Properties

Compound Name(2R,3S)-N-(2,6-dioxo-1,3-diazinan-1-yl)-N'-hydroxy-2-(2-methylpropyl)-3-(3-phenylprop-2-enyl)butanediamide
PubChem CID173203065
Molecular FormulaC21H28N4O5
Molecular Weight416.48 g/mol
Exact Mass416.21
IUPAC Name(2R,3S)-N-(2,6-dioxo-1,3-diazinan-1-yl)-N'-hydroxy-2-(2-methylpropyl)-3-(3-phenylprop-2-enyl)butanediamide
SMILESCC(C)C[C@@H](C(=O)NN1C(=O)CCNC1=O)C(CC=Cc1ccccc1)C(=O)NO
InChIInChI=1S/C21H28N4O5/c1-14(2)13-17(19(27)23-25-18(26)11-12-22-21(25)29)16(20(28)24-30)10-6-9-15-7-4-3-5-8-15/h3-9,14,16-17,30H,10-13H2,1-2H3,(H,22,29)(H,23,27)(H,24,28)/t16?,17-/m1/s1
InChIKeyJJGNELPGJOZXFJ-ZYMOGRSISA-N
XLogP1.85
TPSA127.84 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 51.85
H-Bond Donors ≤ 54
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

(2R,3S)-N-(2,6-dioxo-1,3-diazinan-1-yl)-2-(2-methylpropyl)-N'-(oxan-2-yloxy)-3-[(E)-3-phenylprop-2-enyl]butanediamide
CID 160535226
(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,3R)-3-[[[(2R)-2-aminopropanoyl]-(2-methylpropyl)amino]carbamoyl]-N-hydroxy-5-methyl-2-(3-phenylprop-2-enyl)hexanamide
CID 173232947
(2S,3R)-3-[[cyclopropylmethyl(methylsulfonyl)amino]carbamoyl]-N-hydroxy-5-methyl-2-(3-phenylprop-2-enyl)hexanamide
CID 173231639
(2S,3R)-3-[[(1-aminocyclopentanecarbonyl)-(2-methylpropyl)amino]carbamoyl]-N-hydroxy-5-methyl-2-(3-phenylprop-2-enyl)hexanamide
CID 173233112
(2S,3R)-5-methyl-3-[(2-methylpropylamino)carbamoyl]-2-[(E)-3-phenylprop-2-enyl]hexanoic acid
CID 134882450
(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)-3-[(3-benzyl-2-oxo-1H-imidazol-4-yl)carbamoyl]-5-methyl-2-[(E)-3-phenylprop-2-enyl]hexanoic acid
CID 70203909
(2S,3R)-3-[[(2,6-dichlorophenyl)methyl-methylsulfonylamino]carbamoyl]-N-hydroxy-5-methyl-2-(3-phenylprop-2-enyl)hexanamide
CID 173231807
(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)-N-hydroxy-5-methyl-3-[[2-methylpropyl-[(2R)-2-phenylmethoxypropanoyl]amino]carbamoyl]-2-(3-phenylprop-2-enyl)hexanamide
CID 173233385
(2R,3S)-N-(3-benzyl-2-oxoimidazolidin-4-yl)-2-(2-methylpropyl)-N'-phenylmethoxy-3-(3-phenylprop-2-enyl)butanediamide
CID 173284825

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-N-(2,6-dioxo-1,3-diazinan-1-yl)-N'-hydroxy-2-(2-methylpropyl)-3-(3-phenylprop-2-enyl)butanediamide?
The IUPAC name of (2R,3S)-N-(2,6-dioxo-1,3-diazinan-1-yl)-N'-hydroxy-2-(2-methylpropyl)-3-(3-phenylprop-2-enyl)butanediamide (CID 173203065) is (2R,3S)-N-(2,6-dioxo-1,3-diazinan-1-yl)-N'-hydroxy-2-(2-methylpropyl)-3-(3-phenylprop-2-enyl)butanediamide.
What is the SMILES notation for (2R,3S)-N-(2,6-dioxo-1,3-diazinan-1-yl)-N'-hydroxy-2-(2-methylpropyl)-3-(3-phenylprop-2-enyl)butanediamide?
The canonical SMILES for (2R,3S)-N-(2,6-dioxo-1,3-diazinan-1-yl)-N'-hydroxy-2-(2-methylpropyl)-3-(3-phenylprop-2-enyl)butanediamide is CC(C)C[C@@H](C(=O)NN1C(=O)CCNC1=O)C(CC=Cc1ccccc1)C(=O)NO.
What is the InChIKey of (2R,3S)-N-(2,6-dioxo-1,3-diazinan-1-yl)-N'-hydroxy-2-(2-methylpropyl)-3-(3-phenylprop-2-enyl)butanediamide?
The InChIKey is JJGNELPGJOZXFJ-ZYMOGRSISA-N. The full InChI is InChI=1S/C21H28N4O5/c1-14(2)13-17(19(27)23-25-18(26)11-12-22-21(25)29)16(20(28)24-30)10-6-9-15-7-4-3-5-8-15/h3-9,14,16-17,30H,10-13H2,1-2H3,(H,22,29)(H,23,27)(H,24,28)/t16?,17-/m1/s1.
What are the key properties of (2R,3S)-N-(2,6-dioxo-1,3-diazinan-1-yl)-N'-hydroxy-2-(2-methylpropyl)-3-(3-phenylprop-2-enyl)butanediamide?
(2R,3S)-N-(2,6-dioxo-1,3-diazinan-1-yl)-N'-hydroxy-2-(2-methylpropyl)-3-(3-phenylprop-2-enyl)butanediamide has a molecular weight of 416.48 g/mol, XLogP of 1.85, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-N-(2,6-dioxo-1,3-diazinan-1-yl)-N'-hydroxy-2-(2-methylpropyl)-3-(3-phenylprop-2-enyl)butanediamide is sourced from PubChem (CID 173203065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).