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

C25H32N2O6 — CID 5278507

IUPAC(3S,5S)-3-[(R)-hydroxy(phenyl)methyl]-1-(methoxymethoxy)-4-[(4-methoxyphenyl)methyl]-5-(2-methylpropyl)piperazine-2,6-dione
SMILESCOCON1C(=O)[C@H]([C@H](O)c2ccccc2)N(Cc2ccc(OC)cc2)[C@@H](CC(C)C)C1=O
InChIInChI=1S/C25H32N2O6/c1-17(2)14-21-24(29)27(33-16-31-3)25(30)22(23(28)19-8-6-5-7-9-19)26(21)15-18-10-12-20(32-4)13-11-18/h5-13,17,21-23,28H,14-16H2,1-4H3/t21-,22-,23+/m0/s1
InChIKeyJUCCYWMJUOYJJJ-RJGXRXQPSA-N
MW456.54 g/mol
LogP2.92
Rot. Bonds10

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

(3S,5S)-3-[(R)-hydroxy(phenyl)methyl]-1-(methoxymethoxy)-4-[(4-methoxyphenyl)methyl]-5-(2-methylpropyl)piperazine-2,6-dione (PubChem CID 5278507) has the molecular formula C25H32N2O6 and a molecular weight of 456.54 g/mol. Its IUPAC name is (3S,5S)-3-[(R)-hydroxy(phenyl)methyl]-1-(methoxymethoxy)-4-[(4-methoxyphenyl)methyl]-5-(2-methylpropyl)piperazine-2,6-dione.

Molecular Properties

Compound Name(3S,5S)-3-[(R)-hydroxy(phenyl)methyl]-1-(methoxymethoxy)-4-[(4-methoxyphenyl)methyl]-5-(2-methylpropyl)piperazine-2,6-dione
PubChem CID5278507
Molecular FormulaC25H32N2O6
Molecular Weight456.54 g/mol
Exact Mass456.23
IUPAC Name(3S,5S)-3-[(R)-hydroxy(phenyl)methyl]-1-(methoxymethoxy)-4-[(4-methoxyphenyl)methyl]-5-(2-methylpropyl)piperazine-2,6-dione
SMILESCOCON1C(=O)[C@H]([C@H](O)c2ccccc2)N(Cc2ccc(OC)cc2)[C@@H](CC(C)C)C1=O
InChIInChI=1S/C25H32N2O6/c1-17(2)14-21-24(29)27(33-16-31-3)25(30)22(23(28)19-8-6-5-7-9-19)26(21)15-18-10-12-20(32-4)13-11-18/h5-13,17,21-23,28H,14-16H2,1-4H3/t21-,22-,23+/m0/s1
InChIKeyJUCCYWMJUOYJJJ-RJGXRXQPSA-N
XLogP2.92
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Related Compounds

3-[(4-Fluoro-phenyl)-hydroxy-methyl]-5-isobutyl-4-(4-methoxy-benzyl)-1-methoxymethoxy-piperazine-2,6-dione
CID 5278509
3-[(3-Fluoro-phenyl)-hydroxy-methyl]-5-isobutyl-4-(4-methoxy-benzyl)-1-methoxymethoxy-piperazine-2,6-dione
CID 5278510
3-[(2-Fluoro-phenyl)-hydroxy-methyl]-5-isobutyl-4-(4-methoxy-benzyl)-1-methoxymethoxy-piperazine-2,6-dione
CID 5278511
3-Benzyl-5-[(4-fluoro-phenyl)-hydroxy-methyl]-4-(4-methoxy-benzyl)-1-methoxymethoxy-piperazine-2,6-dione
CID 5278514
(3S,5S)-3-[(S)-(2-fluorophenyl)-hydroxy-methyl]-5-isobutyl-1-(methoxymethoxy)-4-[(4-methoxyphenyl)methyl]piperazine-2,6-dione
CID 5278515
Methanesulfonic acid (4-fluoro-phenyl)-[6-isobutyl-1-(4-methoxy-benzyl)-4-methoxymethoxy-3,5-dioxo-piperazin-2-yl]-methyl ester
CID 5278520
Methanesulfonic acid (3-fluoro-phenyl)-[6-isobutyl-1-(4-methoxy-benzyl)-4-methoxymethoxy-3,5-dioxo-piperazin-2-yl]-methyl ester
CID 5278521
Methanesulfonic acid (2-fluoro-phenyl)-[6-isobutyl-1-(4-methoxy-benzyl)-4-methoxymethoxy-3,5-dioxo-piperazin-2-yl]-methyl ester
CID 5278522
Methanesulfonic acid [6-benzyl-1-(4-methoxy-benzyl)-4-methoxymethoxy-3,5-dioxo-piperazin-2-yl]-(4-fluoro-phenyl)-methyl ester
CID 5278525
benzyl N-[(2S)-1-[[(2S,3R,4R)-5-[[(2S)-1-[2-(dimethylamino)ethylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-4-[(4-methoxyphenyl)methylamino]-5-oxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 44363611
(3S,5S)-4-benzyl-3-[(R)-(2-fluorophenyl)-hydroxymethyl]-1-(methoxymethoxy)-5-(2-methylpropyl)piperazine-2,6-dione
CID 70681844
(3S,5S)-4-benzyl-3-[(R)-hydroxy-(4-methoxyphenyl)methyl]-1-(methoxymethoxy)-5-(2-methylpropyl)piperazine-2,6-dione
CID 70683948

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-3-[(R)-hydroxy(phenyl)methyl]-1-(methoxymethoxy)-4-[(4-methoxyphenyl)methyl]-5-(2-methylpropyl)piperazine-2,6-dione?
The IUPAC name of (3S,5S)-3-[(R)-hydroxy(phenyl)methyl]-1-(methoxymethoxy)-4-[(4-methoxyphenyl)methyl]-5-(2-methylpropyl)piperazine-2,6-dione (CID 5278507) is (3S,5S)-3-[(R)-hydroxy(phenyl)methyl]-1-(methoxymethoxy)-4-[(4-methoxyphenyl)methyl]-5-(2-methylpropyl)piperazine-2,6-dione.
What is the SMILES notation for (3S,5S)-3-[(R)-hydroxy(phenyl)methyl]-1-(methoxymethoxy)-4-[(4-methoxyphenyl)methyl]-5-(2-methylpropyl)piperazine-2,6-dione?
The canonical SMILES for (3S,5S)-3-[(R)-hydroxy(phenyl)methyl]-1-(methoxymethoxy)-4-[(4-methoxyphenyl)methyl]-5-(2-methylpropyl)piperazine-2,6-dione is COCON1C(=O)[C@H]([C@H](O)c2ccccc2)N(Cc2ccc(OC)cc2)[C@@H](CC(C)C)C1=O.
What is the InChIKey of (3S,5S)-3-[(R)-hydroxy(phenyl)methyl]-1-(methoxymethoxy)-4-[(4-methoxyphenyl)methyl]-5-(2-methylpropyl)piperazine-2,6-dione?
The InChIKey is JUCCYWMJUOYJJJ-RJGXRXQPSA-N. The full InChI is InChI=1S/C25H32N2O6/c1-17(2)14-21-24(29)27(33-16-31-3)25(30)22(23(28)19-8-6-5-7-9-19)26(21)15-18-10-12-20(32-4)13-11-18/h5-13,17,21-23,28H,14-16H2,1-4H3/t21-,22-,23+/m0/s1.
What are the key properties of (3S,5S)-3-[(R)-hydroxy(phenyl)methyl]-1-(methoxymethoxy)-4-[(4-methoxyphenyl)methyl]-5-(2-methylpropyl)piperazine-2,6-dione?
(3S,5S)-3-[(R)-hydroxy(phenyl)methyl]-1-(methoxymethoxy)-4-[(4-methoxyphenyl)methyl]-5-(2-methylpropyl)piperazine-2,6-dione has a molecular weight of 456.54 g/mol, XLogP of 2.92, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-3-[(R)-hydroxy(phenyl)methyl]-1-(methoxymethoxy)-4-[(4-methoxyphenyl)methyl]-5-(2-methylpropyl)piperazine-2,6-dione is sourced from PubChem (CID 5278507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).