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

C22H34N2O6 — CID 5278506

IUPAC(3S,5S)-3-[(1R)-1-hydroxy-2-methylpropyl]-1-(methoxymethoxy)-4-[(4-methoxyphenyl)methyl]-5-(2-methylpropyl)piperazine-2,6-dione
SMILESCOCON1C(=O)[C@H]([C@H](O)C(C)C)N(Cc2ccc(OC)cc2)[C@@H](CC(C)C)C1=O
InChIInChI=1S/C22H34N2O6/c1-14(2)11-18-21(26)24(30-13-28-5)22(27)19(20(25)15(3)4)23(18)12-16-7-9-17(29-6)10-8-16/h7-10,14-15,18-20,25H,11-13H2,1-6H3/t18-,19-,20+/m0/s1
InChIKeyOPJQAQCMXRMVLB-SLFFLAALSA-N
MW422.52 g/mol
LogP2.20
Rot. Bonds10

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

(3S,5S)-3-[(1R)-1-hydroxy-2-methylpropyl]-1-(methoxymethoxy)-4-[(4-methoxyphenyl)methyl]-5-(2-methylpropyl)piperazine-2,6-dione (PubChem CID 5278506) has the molecular formula C22H34N2O6 and a molecular weight of 422.52 g/mol. Its IUPAC name is (3S,5S)-3-[(1R)-1-hydroxy-2-methylpropyl]-1-(methoxymethoxy)-4-[(4-methoxyphenyl)methyl]-5-(2-methylpropyl)piperazine-2,6-dione.

Molecular Properties

Compound Name(3S,5S)-3-[(1R)-1-hydroxy-2-methylpropyl]-1-(methoxymethoxy)-4-[(4-methoxyphenyl)methyl]-5-(2-methylpropyl)piperazine-2,6-dione
PubChem CID5278506
Molecular FormulaC22H34N2O6
Molecular Weight422.52 g/mol
Exact Mass422.24
IUPAC Name(3S,5S)-3-[(1R)-1-hydroxy-2-methylpropyl]-1-(methoxymethoxy)-4-[(4-methoxyphenyl)methyl]-5-(2-methylpropyl)piperazine-2,6-dione
SMILESCOCON1C(=O)[C@H]([C@H](O)C(C)C)N(Cc2ccc(OC)cc2)[C@@H](CC(C)C)C1=O
InChIInChI=1S/C22H34N2O6/c1-14(2)11-18-21(26)24(30-13-28-5)22(27)19(20(25)15(3)4)23(18)12-16-7-9-17(29-6)10-8-16/h7-10,14-15,18-20,25H,11-13H2,1-6H3/t18-,19-,20+/m0/s1
InChIKeyOPJQAQCMXRMVLB-SLFFLAALSA-N
XLogP2.20
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.52
LogP ≤ 52.20
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

Bn-Orn(Mob)(Mob)-Gly-Thr-Val-Thr-NH2
CID 73351561
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
(3S,5S)-4-benzyl-3-[(R)-hydroxy-(4-methoxyphenyl)methyl]-1-(methoxymethoxy)-5-(2-methylpropyl)piperazine-2,6-dione
CID 70683948
(3S,5S)-3,4-dibenzyl-5-[(R)-hydroxy-(4-methoxyphenyl)methyl]-1-(methoxymethoxy)piperazine-2,6-dione
CID 70690224
(3Z,5S)-4-benzyl-1-(methoxymethoxy)-3-[(4-methoxyphenyl)methylidene]-5-(2-methylpropyl)piperazine-2,6-dione
CID 70692394

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-3-[(1R)-1-hydroxy-2-methylpropyl]-1-(methoxymethoxy)-4-[(4-methoxyphenyl)methyl]-5-(2-methylpropyl)piperazine-2,6-dione?
The IUPAC name of (3S,5S)-3-[(1R)-1-hydroxy-2-methylpropyl]-1-(methoxymethoxy)-4-[(4-methoxyphenyl)methyl]-5-(2-methylpropyl)piperazine-2,6-dione (CID 5278506) is (3S,5S)-3-[(1R)-1-hydroxy-2-methylpropyl]-1-(methoxymethoxy)-4-[(4-methoxyphenyl)methyl]-5-(2-methylpropyl)piperazine-2,6-dione.
What is the SMILES notation for (3S,5S)-3-[(1R)-1-hydroxy-2-methylpropyl]-1-(methoxymethoxy)-4-[(4-methoxyphenyl)methyl]-5-(2-methylpropyl)piperazine-2,6-dione?
The canonical SMILES for (3S,5S)-3-[(1R)-1-hydroxy-2-methylpropyl]-1-(methoxymethoxy)-4-[(4-methoxyphenyl)methyl]-5-(2-methylpropyl)piperazine-2,6-dione is COCON1C(=O)[C@H]([C@H](O)C(C)C)N(Cc2ccc(OC)cc2)[C@@H](CC(C)C)C1=O.
What is the InChIKey of (3S,5S)-3-[(1R)-1-hydroxy-2-methylpropyl]-1-(methoxymethoxy)-4-[(4-methoxyphenyl)methyl]-5-(2-methylpropyl)piperazine-2,6-dione?
The InChIKey is OPJQAQCMXRMVLB-SLFFLAALSA-N. The full InChI is InChI=1S/C22H34N2O6/c1-14(2)11-18-21(26)24(30-13-28-5)22(27)19(20(25)15(3)4)23(18)12-16-7-9-17(29-6)10-8-16/h7-10,14-15,18-20,25H,11-13H2,1-6H3/t18-,19-,20+/m0/s1.
What are the key properties of (3S,5S)-3-[(1R)-1-hydroxy-2-methylpropyl]-1-(methoxymethoxy)-4-[(4-methoxyphenyl)methyl]-5-(2-methylpropyl)piperazine-2,6-dione?
(3S,5S)-3-[(1R)-1-hydroxy-2-methylpropyl]-1-(methoxymethoxy)-4-[(4-methoxyphenyl)methyl]-5-(2-methylpropyl)piperazine-2,6-dione has a molecular weight of 422.52 g/mol, XLogP of 2.20, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-3-[(1R)-1-hydroxy-2-methylpropyl]-1-(methoxymethoxy)-4-[(4-methoxyphenyl)methyl]-5-(2-methylpropyl)piperazine-2,6-dione is sourced from PubChem (CID 5278506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).