[(2R,3S,4S,5R,6R)-5,6-dihydroxy-1-oxo-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)-1-piperazin-1-ylheptan-2-yl] methanesulfonate

C41H50N2O10S — CID 162716378

IUPAC[(2R,3S,4S,5R,6R)-5,6-dihydroxy-1-oxo-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)-1-piperazin-1-ylheptan-2-yl] methanesulfonate
SMILESC[C@@H](O)[C@](O)(COCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@@](OCc1ccccc1)(OS(C)(=O)=O)C(=O)N1CCNCC1
InChIInChI=1S/C41H50N2O10S/c1-32(44)40(46,31-49-27-33-15-7-3-8-16-33)37(50-28-34-17-9-4-10-18-34)38(51-29-35-19-11-5-12-20-35)41(53-54(2,47)48,39(45)43-25-23-42-24-26-43)52-30-36-21-13-6-14-22-36/h3-22,32,37-38,42,44,46H,23-31H2,1-2H3/t32-,37+,38+,40-,41-/m1/s1
InChIKeyZBAPNQXYYWKCRR-NCFPAXEYSA-N
MW762.92 g/mol
LogP3.81
Rot. Bonds20

About [(2R,3S,4S,5R,6R)-5,6-dihydroxy-1-oxo-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)-1-piperazin-1-ylheptan-2-yl] methanesulfonate

[(2R,3S,4S,5R,6R)-5,6-dihydroxy-1-oxo-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)-1-piperazin-1-ylheptan-2-yl] methanesulfonate (PubChem CID 162716378) has the molecular formula C41H50N2O10S and a molecular weight of 762.92 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-5,6-dihydroxy-1-oxo-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)-1-piperazin-1-ylheptan-2-yl] methanesulfonate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6R)-5,6-dihydroxy-1-oxo-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)-1-piperazin-1-ylheptan-2-yl] methanesulfonate
PubChem CID162716378
Molecular FormulaC41H50N2O10S
Molecular Weight762.92 g/mol
Exact Mass762.32
IUPAC Name[(2R,3S,4S,5R,6R)-5,6-dihydroxy-1-oxo-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)-1-piperazin-1-ylheptan-2-yl] methanesulfonate
SMILESC[C@@H](O)[C@](O)(COCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@@](OCc1ccccc1)(OS(C)(=O)=O)C(=O)N1CCNCC1
InChIInChI=1S/C41H50N2O10S/c1-32(44)40(46,31-49-27-33-15-7-3-8-16-33)37(50-28-34-17-9-4-10-18-34)38(51-29-35-19-11-5-12-20-35)41(53-54(2,47)48,39(45)43-25-23-42-24-26-43)52-30-36-21-13-6-14-22-36/h3-22,32,37-38,42,44,46H,23-31H2,1-2H3/t32-,37+,38+,40-,41-/m1/s1
InChIKeyZBAPNQXYYWKCRR-NCFPAXEYSA-N
XLogP3.81
TPSA153.09 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.92
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4S,6R)-2,3,5,6-tetrahydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)-1-piperazin-1-ylheptan-1-one
CID 166937587
tert-butyl 4-[(2R,3R,4S,5R,6R)-2,5,6-trihydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)heptanoyl]piperazine-1-carboxylate
CID 170081301
(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
1-(2-phenylmethoxy-3-trityloxypropyl)piperazine
CID 123176506
1-(4-phenylmethoxyphenyl)-2-piperazin-1-ylpropan-1-one
CID 82263325
1-phenylmethoxy-1-pyrrolidin-1-ylpropan-2-ol
CID 67938820
benzyl 1,4,7,10-tetrazacyclododecane-1-carboxylate
CID 11154253
2-tert-butyl-2-[5-formyl-5-hydroxy-2,3,4,6-tetrakis(phenylmethoxy)hexanoyl]piperazine-1-carboxylic acid
CID 175366107
benzyl N-[(2S)-1-oxo-1-piperazin-1-ylpropan-2-yl]carbamate
CID 93481132
(2R,3S,4S,5S)-5-hydroxy-1-(4-methylpiperazin-1-yl)-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)heptane-1,6-dione
CID 163660245
dibenzyl 4-[1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-1,4,7,10-tetrazacyclododecane-1,7-dicarboxylate
CID 174203438
5-phenylmethoxy-2-[(1S)-1-piperazin-1-ylethyl]phenol
CID 171283032

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-5,6-dihydroxy-1-oxo-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)-1-piperazin-1-ylheptan-2-yl] methanesulfonate?
The IUPAC name of [(2R,3S,4S,5R,6R)-5,6-dihydroxy-1-oxo-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)-1-piperazin-1-ylheptan-2-yl] methanesulfonate (CID 162716378) is [(2R,3S,4S,5R,6R)-5,6-dihydroxy-1-oxo-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)-1-piperazin-1-ylheptan-2-yl] methanesulfonate.
What is the SMILES notation for [(2R,3S,4S,5R,6R)-5,6-dihydroxy-1-oxo-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)-1-piperazin-1-ylheptan-2-yl] methanesulfonate?
The canonical SMILES for [(2R,3S,4S,5R,6R)-5,6-dihydroxy-1-oxo-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)-1-piperazin-1-ylheptan-2-yl] methanesulfonate is C[C@@H](O)[C@](O)(COCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@@](OCc1ccccc1)(OS(C)(=O)=O)C(=O)N1CCNCC1.
What is the InChIKey of [(2R,3S,4S,5R,6R)-5,6-dihydroxy-1-oxo-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)-1-piperazin-1-ylheptan-2-yl] methanesulfonate?
The InChIKey is ZBAPNQXYYWKCRR-NCFPAXEYSA-N. The full InChI is InChI=1S/C41H50N2O10S/c1-32(44)40(46,31-49-27-33-15-7-3-8-16-33)37(50-28-34-17-9-4-10-18-34)38(51-29-35-19-11-5-12-20-35)41(53-54(2,47)48,39(45)43-25-23-42-24-26-43)52-30-36-21-13-6-14-22-36/h3-22,32,37-38,42,44,46H,23-31H2,1-2H3/t32-,37+,38+,40-,41-/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6R)-5,6-dihydroxy-1-oxo-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)-1-piperazin-1-ylheptan-2-yl] methanesulfonate?
[(2R,3S,4S,5R,6R)-5,6-dihydroxy-1-oxo-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)-1-piperazin-1-ylheptan-2-yl] methanesulfonate has a molecular weight of 762.92 g/mol, XLogP of 3.81, 20 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6R)-5,6-dihydroxy-1-oxo-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)-1-piperazin-1-ylheptan-2-yl] methanesulfonate is sourced from PubChem (CID 162716378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).