(2R,3S,4S)-2,3,4,6-tetrakis(phenylmethoxy)-1-(4-tritylpiperazin-1-yl)hexane-1,5-dione

C57H56N2O6 — CID 162716380

IUPAC(2R,3S,4S)-2,3,4,6-tetrakis(phenylmethoxy)-1-(4-tritylpiperazin-1-yl)hexane-1,5-dione
SMILESO=C(COCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)C(=O)N1CCN(C(c2ccccc2)(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C57H56N2O6/c60-52(44-62-40-45-22-8-1-9-23-45)53(63-41-46-24-10-2-11-25-46)54(64-42-47-26-12-3-13-27-47)55(65-43-48-28-14-4-15-29-48)56(61)58-36-38-59(39-37-58)57(49-30-16-5-17-31-49,50-32-18-6-19-33-50)51-34-20-7-21-35-51/h1-35,53-55H,36-44H2/t53-,54+,55-/m1/s1
InChIKeyUDZDFXCSQWMLMW-WGTLWKJYSA-N
MW865.08 g/mol
LogP9.66
Rot. Bonds21

About (2R,3S,4S)-2,3,4,6-tetrakis(phenylmethoxy)-1-(4-tritylpiperazin-1-yl)hexane-1,5-dione

(2R,3S,4S)-2,3,4,6-tetrakis(phenylmethoxy)-1-(4-tritylpiperazin-1-yl)hexane-1,5-dione (PubChem CID 162716380) has the molecular formula C57H56N2O6 and a molecular weight of 865.08 g/mol. Its IUPAC name is (2R,3S,4S)-2,3,4,6-tetrakis(phenylmethoxy)-1-(4-tritylpiperazin-1-yl)hexane-1,5-dione.

Molecular Properties

Compound Name(2R,3S,4S)-2,3,4,6-tetrakis(phenylmethoxy)-1-(4-tritylpiperazin-1-yl)hexane-1,5-dione
PubChem CID162716380
Molecular FormulaC57H56N2O6
Molecular Weight865.08 g/mol
Exact Mass864.41
IUPAC Name(2R,3S,4S)-2,3,4,6-tetrakis(phenylmethoxy)-1-(4-tritylpiperazin-1-yl)hexane-1,5-dione
SMILESO=C(COCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)C(=O)N1CCN(C(c2ccccc2)(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C57H56N2O6/c60-52(44-62-40-45-22-8-1-9-23-45)53(63-41-46-24-10-2-11-25-46)54(64-42-47-26-12-3-13-27-47)55(65-43-48-28-14-4-15-29-48)56(61)58-36-38-59(39-37-58)57(49-30-16-5-17-31-49,50-32-18-6-19-33-50)51-34-20-7-21-35-51/h1-35,53-55H,36-44H2/t53-,54+,55-/m1/s1
InChIKeyUDZDFXCSQWMLMW-WGTLWKJYSA-N
XLogP9.66
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500865.08
LogP ≤ 59.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

(2R,3S,4S)-2,3,4-tris(phenylmethoxy)-1-piperidin-1-ylheptane-1,5-dione
CID 170080971
(2R,3S,4S,5R,6R)-1-[4-(1,1-diphenylethyl)piperazin-1-yl]-5,6-dihydroxy-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)heptan-1-one
CID 170080937
(3S,4R,5R)-6,6-dimethoxy-1,3,4,5-tetrakis(phenylmethoxy)hexan-2-one
CID 10531373
(3S,4R,5S)-5-[(2S)-oxiran-2-yl]-1,3,4,5-tetrakis(phenylmethoxy)pentan-2-one
CID 102478567
(2R,3S,4S,5S)-5-hydroxy-1-(4-methylpiperazin-1-yl)-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)heptane-1,6-dione
CID 163660245
2-hydroxy-6-oxo-2-(phenylmethoxymethyl)-6-(4-tritylpiperazin-1-yl)hexanal
CID 162716390
(2R,3S,4R,5R)-3,5-dihydroxy-1-morpholin-4-yl-2,4,6-tris(phenylmethoxy)hexan-1-one
CID 139366264
(3S,4R,5S,6R)-6-(benzylamino)-1,3,4,5-tetrakis(phenylmethoxy)non-8-en-2-one
CID 11250911
ethyl 4-tritylpiperazine-1-carboxylate
CID 147686070
3-methyl-1-phenylmethoxybutan-2-one
CID 22953611
ethyl (Z,4R,5S)-6-oxo-4,5,7-tris(phenylmethoxy)hept-2-enoate
CID 11488687
(4S,5R)-2-hydroxy-6-(4-methylpiperazin-1-yl)-6-oxo-2,4,5-tris(phenylmethoxy)hexanal
CID 154989624

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S)-2,3,4,6-tetrakis(phenylmethoxy)-1-(4-tritylpiperazin-1-yl)hexane-1,5-dione?
The IUPAC name of (2R,3S,4S)-2,3,4,6-tetrakis(phenylmethoxy)-1-(4-tritylpiperazin-1-yl)hexane-1,5-dione (CID 162716380) is (2R,3S,4S)-2,3,4,6-tetrakis(phenylmethoxy)-1-(4-tritylpiperazin-1-yl)hexane-1,5-dione.
What is the SMILES notation for (2R,3S,4S)-2,3,4,6-tetrakis(phenylmethoxy)-1-(4-tritylpiperazin-1-yl)hexane-1,5-dione?
The canonical SMILES for (2R,3S,4S)-2,3,4,6-tetrakis(phenylmethoxy)-1-(4-tritylpiperazin-1-yl)hexane-1,5-dione is O=C(COCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)C(=O)N1CCN(C(c2ccccc2)(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of (2R,3S,4S)-2,3,4,6-tetrakis(phenylmethoxy)-1-(4-tritylpiperazin-1-yl)hexane-1,5-dione?
The InChIKey is UDZDFXCSQWMLMW-WGTLWKJYSA-N. The full InChI is InChI=1S/C57H56N2O6/c60-52(44-62-40-45-22-8-1-9-23-45)53(63-41-46-24-10-2-11-25-46)54(64-42-47-26-12-3-13-27-47)55(65-43-48-28-14-4-15-29-48)56(61)58-36-38-59(39-37-58)57(49-30-16-5-17-31-49,50-32-18-6-19-33-50)51-34-20-7-21-35-51/h1-35,53-55H,36-44H2/t53-,54+,55-/m1/s1.
What are the key properties of (2R,3S,4S)-2,3,4,6-tetrakis(phenylmethoxy)-1-(4-tritylpiperazin-1-yl)hexane-1,5-dione?
(2R,3S,4S)-2,3,4,6-tetrakis(phenylmethoxy)-1-(4-tritylpiperazin-1-yl)hexane-1,5-dione has a molecular weight of 865.08 g/mol, XLogP of 9.66, 21 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S)-2,3,4,6-tetrakis(phenylmethoxy)-1-(4-tritylpiperazin-1-yl)hexane-1,5-dione is sourced from PubChem (CID 162716380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).