(3S,5S)-4-benzyl-3-[(R)-hydroxy(phenyl)methyl]-1-(methoxymethoxy)-5-(2-methylpropyl)piperazine-2,6-dione

C24H30N2O5 — CID 70690222

IUPAC(3S,5S)-4-benzyl-3-[(R)-hydroxy(phenyl)methyl]-1-(methoxymethoxy)-5-(2-methylpropyl)piperazine-2,6-dione
SMILESCOCON1C(=O)[C@H]([C@H](O)c2ccccc2)N(Cc2ccccc2)[C@@H](CC(C)C)C1=O
InChIInChI=1S/C24H30N2O5/c1-17(2)14-20-23(28)26(31-16-30-3)24(29)21(22(27)19-12-8-5-9-13-19)25(20)15-18-10-6-4-7-11-18/h4-13,17,20-22,27H,14-16H2,1-3H3/t20-,21-,22+/m0/s1
InChIKeyCNDWLASFZYYAJL-FDFHNCONSA-N
MW426.51 g/mol
LogP2.91
Rot. Bonds9

About (3S,5S)-4-benzyl-3-[(R)-hydroxy(phenyl)methyl]-1-(methoxymethoxy)-5-(2-methylpropyl)piperazine-2,6-dione

(3S,5S)-4-benzyl-3-[(R)-hydroxy(phenyl)methyl]-1-(methoxymethoxy)-5-(2-methylpropyl)piperazine-2,6-dione (PubChem CID 70690222) has the molecular formula C24H30N2O5 and a molecular weight of 426.51 g/mol. Its IUPAC name is (3S,5S)-4-benzyl-3-[(R)-hydroxy(phenyl)methyl]-1-(methoxymethoxy)-5-(2-methylpropyl)piperazine-2,6-dione.

Molecular Properties

Compound Name(3S,5S)-4-benzyl-3-[(R)-hydroxy(phenyl)methyl]-1-(methoxymethoxy)-5-(2-methylpropyl)piperazine-2,6-dione
PubChem CID70690222
Molecular FormulaC24H30N2O5
Molecular Weight426.51 g/mol
Exact Mass426.22
IUPAC Name(3S,5S)-4-benzyl-3-[(R)-hydroxy(phenyl)methyl]-1-(methoxymethoxy)-5-(2-methylpropyl)piperazine-2,6-dione
SMILESCOCON1C(=O)[C@H]([C@H](O)c2ccccc2)N(Cc2ccccc2)[C@@H](CC(C)C)C1=O
InChIInChI=1S/C24H30N2O5/c1-17(2)14-20-23(28)26(31-16-30-3)24(29)21(22(27)19-12-8-5-9-13-19)25(20)15-18-10-6-4-7-11-18/h4-13,17,20-22,27H,14-16H2,1-3H3/t20-,21-,22+/m0/s1
InChIKeyCNDWLASFZYYAJL-FDFHNCONSA-N
XLogP2.91
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,5S)-4-benzyl-3-[(R)-hydroxy(phenyl)methyl]-1-(methoxymethoxy)-5-(2-methylpropyl)piperazine-2,6-dione?
The IUPAC name of (3S,5S)-4-benzyl-3-[(R)-hydroxy(phenyl)methyl]-1-(methoxymethoxy)-5-(2-methylpropyl)piperazine-2,6-dione (CID 70690222) is (3S,5S)-4-benzyl-3-[(R)-hydroxy(phenyl)methyl]-1-(methoxymethoxy)-5-(2-methylpropyl)piperazine-2,6-dione.
What is the SMILES notation for (3S,5S)-4-benzyl-3-[(R)-hydroxy(phenyl)methyl]-1-(methoxymethoxy)-5-(2-methylpropyl)piperazine-2,6-dione?
The canonical SMILES for (3S,5S)-4-benzyl-3-[(R)-hydroxy(phenyl)methyl]-1-(methoxymethoxy)-5-(2-methylpropyl)piperazine-2,6-dione is COCON1C(=O)[C@H]([C@H](O)c2ccccc2)N(Cc2ccccc2)[C@@H](CC(C)C)C1=O.
What is the InChIKey of (3S,5S)-4-benzyl-3-[(R)-hydroxy(phenyl)methyl]-1-(methoxymethoxy)-5-(2-methylpropyl)piperazine-2,6-dione?
The InChIKey is CNDWLASFZYYAJL-FDFHNCONSA-N. The full InChI is InChI=1S/C24H30N2O5/c1-17(2)14-20-23(28)26(31-16-30-3)24(29)21(22(27)19-12-8-5-9-13-19)25(20)15-18-10-6-4-7-11-18/h4-13,17,20-22,27H,14-16H2,1-3H3/t20-,21-,22+/m0/s1.
What are the key properties of (3S,5S)-4-benzyl-3-[(R)-hydroxy(phenyl)methyl]-1-(methoxymethoxy)-5-(2-methylpropyl)piperazine-2,6-dione?
(3S,5S)-4-benzyl-3-[(R)-hydroxy(phenyl)methyl]-1-(methoxymethoxy)-5-(2-methylpropyl)piperazine-2,6-dione has a molecular weight of 426.51 g/mol, XLogP of 2.91, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-4-benzyl-3-[(R)-hydroxy(phenyl)methyl]-1-(methoxymethoxy)-5-(2-methylpropyl)piperazine-2,6-dione is sourced from PubChem (CID 70690222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).