[(R)-(4-fluorophenyl)-[(2S,6S)-4-(methoxymethoxy)-1-[(4-methoxyphenyl)methyl]-6-(2-methylpropyl)-3,5-dioxopiperazin-2-yl]methyl] methanesulfonate

C26H33FN2O8S — CID 5278520

IUPAC[(R)-(4-fluorophenyl)-[(2S,6S)-4-(methoxymethoxy)-1-[(4-methoxyphenyl)methyl]-6-(2-methylpropyl)-3,5-dioxopiperazin-2-yl]methyl] methanesulfonate
SMILESCOCON1C(=O)[C@H]([C@H](OS(C)(=O)=O)c2ccc(F)cc2)N(Cc2ccc(OC)cc2)[C@@H](CC(C)C)C1=O
InChIInChI=1S/C26H33FN2O8S/c1-17(2)14-22-25(30)29(36-16-34-3)26(31)23(28(22)15-18-6-12-21(35-4)13-7-18)24(37-38(5,32)33)19-8-10-20(27)11-9-19/h6-13,17,22-24H,14-16H2,1-5H3/t22-,23-,24+/m0/s1
InChIKeyDRNSSTRLWPMZMS-KMDXXIMOSA-N
MW552.62 g/mol
LogP3.04
Rot. Bonds12

About [(R)-(4-fluorophenyl)-[(2S,6S)-4-(methoxymethoxy)-1-[(4-methoxyphenyl)methyl]-6-(2-methylpropyl)-3,5-dioxopiperazin-2-yl]methyl] methanesulfonate

[(R)-(4-fluorophenyl)-[(2S,6S)-4-(methoxymethoxy)-1-[(4-methoxyphenyl)methyl]-6-(2-methylpropyl)-3,5-dioxopiperazin-2-yl]methyl] methanesulfonate (PubChem CID 5278520) has the molecular formula C26H33FN2O8S and a molecular weight of 552.62 g/mol. Its IUPAC name is [(R)-(4-fluorophenyl)-[(2S,6S)-4-(methoxymethoxy)-1-[(4-methoxyphenyl)methyl]-6-(2-methylpropyl)-3,5-dioxopiperazin-2-yl]methyl] methanesulfonate.

Molecular Properties

Compound Name[(R)-(4-fluorophenyl)-[(2S,6S)-4-(methoxymethoxy)-1-[(4-methoxyphenyl)methyl]-6-(2-methylpropyl)-3,5-dioxopiperazin-2-yl]methyl] methanesulfonate
PubChem CID5278520
Molecular FormulaC26H33FN2O8S
Molecular Weight552.62 g/mol
Exact Mass552.19
IUPAC Name[(R)-(4-fluorophenyl)-[(2S,6S)-4-(methoxymethoxy)-1-[(4-methoxyphenyl)methyl]-6-(2-methylpropyl)-3,5-dioxopiperazin-2-yl]methyl] methanesulfonate
SMILESCOCON1C(=O)[C@H]([C@H](OS(C)(=O)=O)c2ccc(F)cc2)N(Cc2ccc(OC)cc2)[C@@H](CC(C)C)C1=O
InChIInChI=1S/C26H33FN2O8S/c1-17(2)14-22-25(30)29(36-16-34-3)26(31)23(28(22)15-18-6-12-21(35-4)13-7-18)24(37-38(5,32)33)19-8-10-20(27)11-9-19/h6-13,17,22-24H,14-16H2,1-5H3/t22-,23-,24+/m0/s1
InChIKeyDRNSSTRLWPMZMS-KMDXXIMOSA-N
XLogP3.04
TPSA111.68 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.62
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(R)-(4-fluorophenyl)-[(2S,6S)-4-(methoxymethoxy)-1-[(4-methoxyphenyl)methyl]-6-(2-methylpropyl)-3,5-dioxopiperazin-2-yl]methyl] methanesulfonate with MolForge

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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 (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
(3S,5S)-4-benzyl-3-[(R)-hydroxy-(4-methoxyphenyl)methyl]-1-(methoxymethoxy)-5-(2-methylpropyl)piperazine-2,6-dione
CID 70683948
3-(1-Hydroxy-2-methyl-propyl)-5-isobutyl-4-(4-methoxy-benzyl)-1-methoxymethoxy-piperazine-2,6-dione
CID 5278506
3-(Hydroxy-phenyl-methyl)-5-isobutyl-4-(4-methoxy-benzyl)-1-methoxymethoxy-piperazine-2,6-dione
CID 5278507
3-[Hydroxy-(4-methoxy-phenyl)-methyl]-5-isobutyl-4-(4-methoxy-benzyl)-1-methoxymethoxy-piperazine-2,6-dione
CID 5278508

Frequently Asked Questions

What is the IUPAC name of [(R)-(4-fluorophenyl)-[(2S,6S)-4-(methoxymethoxy)-1-[(4-methoxyphenyl)methyl]-6-(2-methylpropyl)-3,5-dioxopiperazin-2-yl]methyl] methanesulfonate?
The IUPAC name of [(R)-(4-fluorophenyl)-[(2S,6S)-4-(methoxymethoxy)-1-[(4-methoxyphenyl)methyl]-6-(2-methylpropyl)-3,5-dioxopiperazin-2-yl]methyl] methanesulfonate (CID 5278520) is [(R)-(4-fluorophenyl)-[(2S,6S)-4-(methoxymethoxy)-1-[(4-methoxyphenyl)methyl]-6-(2-methylpropyl)-3,5-dioxopiperazin-2-yl]methyl] methanesulfonate.
What is the SMILES notation for [(R)-(4-fluorophenyl)-[(2S,6S)-4-(methoxymethoxy)-1-[(4-methoxyphenyl)methyl]-6-(2-methylpropyl)-3,5-dioxopiperazin-2-yl]methyl] methanesulfonate?
The canonical SMILES for [(R)-(4-fluorophenyl)-[(2S,6S)-4-(methoxymethoxy)-1-[(4-methoxyphenyl)methyl]-6-(2-methylpropyl)-3,5-dioxopiperazin-2-yl]methyl] methanesulfonate is COCON1C(=O)[C@H]([C@H](OS(C)(=O)=O)c2ccc(F)cc2)N(Cc2ccc(OC)cc2)[C@@H](CC(C)C)C1=O.
What is the InChIKey of [(R)-(4-fluorophenyl)-[(2S,6S)-4-(methoxymethoxy)-1-[(4-methoxyphenyl)methyl]-6-(2-methylpropyl)-3,5-dioxopiperazin-2-yl]methyl] methanesulfonate?
The InChIKey is DRNSSTRLWPMZMS-KMDXXIMOSA-N. The full InChI is InChI=1S/C26H33FN2O8S/c1-17(2)14-22-25(30)29(36-16-34-3)26(31)23(28(22)15-18-6-12-21(35-4)13-7-18)24(37-38(5,32)33)19-8-10-20(27)11-9-19/h6-13,17,22-24H,14-16H2,1-5H3/t22-,23-,24+/m0/s1.
What are the key properties of [(R)-(4-fluorophenyl)-[(2S,6S)-4-(methoxymethoxy)-1-[(4-methoxyphenyl)methyl]-6-(2-methylpropyl)-3,5-dioxopiperazin-2-yl]methyl] methanesulfonate?
[(R)-(4-fluorophenyl)-[(2S,6S)-4-(methoxymethoxy)-1-[(4-methoxyphenyl)methyl]-6-(2-methylpropyl)-3,5-dioxopiperazin-2-yl]methyl] methanesulfonate has a molecular weight of 552.62 g/mol, XLogP of 3.04, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(R)-(4-fluorophenyl)-[(2S,6S)-4-(methoxymethoxy)-1-[(4-methoxyphenyl)methyl]-6-(2-methylpropyl)-3,5-dioxopiperazin-2-yl]methyl] methanesulfonate is sourced from PubChem (CID 5278520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).