(2R,3S)-N-(3-benzyl-2,4,5-trioxoimidazolidin-1-yl)-N'-hydroxy-2-(2-methylpropyl)-3-[(E)-3-phenylprop-2-enyl]butanediamide

C27H30N4O6 — CID 86757335

IUPAC(2R,3S)-N-(3-benzyl-2,4,5-trioxoimidazolidin-1-yl)-N'-hydroxy-2-(2-methylpropyl)-3-[(E)-3-phenylprop-2-enyl]butanediamide
SMILESCC(C)C[C@@H](C(=O)NN1C(=O)C(=O)N(Cc2ccccc2)C1=O)[C@H](C/C=C/c1ccccc1)C(=O)NO
InChIInChI=1S/C27H30N4O6/c1-18(2)16-22(21(24(33)29-37)15-9-14-19-10-5-3-6-11-19)23(32)28-31-26(35)25(34)30(27(31)36)17-20-12-7-4-8-13-20/h3-14,18,21-22,37H,15-17H2,1-2H3,(H,28,32)(H,29,33)/b14-9+/t21-,22+/m0/s1
InChIKeyGWVAYRCEMLQCKX-UMZHZAMZSA-N
MW506.56 g/mol
LogP2.90
Rot. Bonds11

About (2R,3S)-N-(3-benzyl-2,4,5-trioxoimidazolidin-1-yl)-N'-hydroxy-2-(2-methylpropyl)-3-[(E)-3-phenylprop-2-enyl]butanediamide

(2R,3S)-N-(3-benzyl-2,4,5-trioxoimidazolidin-1-yl)-N'-hydroxy-2-(2-methylpropyl)-3-[(E)-3-phenylprop-2-enyl]butanediamide (PubChem CID 86757335) has the molecular formula C27H30N4O6 and a molecular weight of 506.56 g/mol. Its IUPAC name is (2R,3S)-N-(3-benzyl-2,4,5-trioxoimidazolidin-1-yl)-N'-hydroxy-2-(2-methylpropyl)-3-[(E)-3-phenylprop-2-enyl]butanediamide.

Molecular Properties

Compound Name(2R,3S)-N-(3-benzyl-2,4,5-trioxoimidazolidin-1-yl)-N'-hydroxy-2-(2-methylpropyl)-3-[(E)-3-phenylprop-2-enyl]butanediamide
PubChem CID86757335
Molecular FormulaC27H30N4O6
Molecular Weight506.56 g/mol
Exact Mass506.22
IUPAC Name(2R,3S)-N-(3-benzyl-2,4,5-trioxoimidazolidin-1-yl)-N'-hydroxy-2-(2-methylpropyl)-3-[(E)-3-phenylprop-2-enyl]butanediamide
SMILESCC(C)C[C@@H](C(=O)NN1C(=O)C(=O)N(Cc2ccccc2)C1=O)[C@H](C/C=C/c1ccccc1)C(=O)NO
InChIInChI=1S/C27H30N4O6/c1-18(2)16-22(21(24(33)29-37)15-9-14-19-10-5-3-6-11-19)23(32)28-31-26(35)25(34)30(27(31)36)17-20-12-7-4-8-13-20/h3-14,18,21-22,37H,15-17H2,1-2H3,(H,28,32)(H,29,33)/b14-9+/t21-,22+/m0/s1
InChIKeyGWVAYRCEMLQCKX-UMZHZAMZSA-N
XLogP2.90
TPSA136.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.56
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-N-(3-benzyl-2,4,5-trioxoimidazolidin-1-yl)-N'-hydroxy-2-(2-methylpropyl)-3-[(E)-3-phenylprop-2-enyl]butanediamide?
The IUPAC name of (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) is (2R,3S)-N-(3-benzyl-2,4,5-trioxoimidazolidin-1-yl)-N'-hydroxy-2-(2-methylpropyl)-3-[(E)-3-phenylprop-2-enyl]butanediamide.
What is the SMILES notation for (2R,3S)-N-(3-benzyl-2,4,5-trioxoimidazolidin-1-yl)-N'-hydroxy-2-(2-methylpropyl)-3-[(E)-3-phenylprop-2-enyl]butanediamide?
The canonical SMILES for (2R,3S)-N-(3-benzyl-2,4,5-trioxoimidazolidin-1-yl)-N'-hydroxy-2-(2-methylpropyl)-3-[(E)-3-phenylprop-2-enyl]butanediamide is CC(C)C[C@@H](C(=O)NN1C(=O)C(=O)N(Cc2ccccc2)C1=O)[C@H](C/C=C/c1ccccc1)C(=O)NO.
What is the InChIKey of (2R,3S)-N-(3-benzyl-2,4,5-trioxoimidazolidin-1-yl)-N'-hydroxy-2-(2-methylpropyl)-3-[(E)-3-phenylprop-2-enyl]butanediamide?
The InChIKey is GWVAYRCEMLQCKX-UMZHZAMZSA-N. The full InChI is InChI=1S/C27H30N4O6/c1-18(2)16-22(21(24(33)29-37)15-9-14-19-10-5-3-6-11-19)23(32)28-31-26(35)25(34)30(27(31)36)17-20-12-7-4-8-13-20/h3-14,18,21-22,37H,15-17H2,1-2H3,(H,28,32)(H,29,33)/b14-9+/t21-,22+/m0/s1.
What are the key properties of (2R,3S)-N-(3-benzyl-2,4,5-trioxoimidazolidin-1-yl)-N'-hydroxy-2-(2-methylpropyl)-3-[(E)-3-phenylprop-2-enyl]butanediamide?
(2R,3S)-N-(3-benzyl-2,4,5-trioxoimidazolidin-1-yl)-N'-hydroxy-2-(2-methylpropyl)-3-[(E)-3-phenylprop-2-enyl]butanediamide has a molecular weight of 506.56 g/mol, XLogP of 2.90, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-N-(3-benzyl-2,4,5-trioxoimidazolidin-1-yl)-N'-hydroxy-2-(2-methylpropyl)-3-[(E)-3-phenylprop-2-enyl]butanediamide is sourced from PubChem (CID 86757335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).