N-[4-[[2-[1-[4-[7-[3-[3-[[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-4-yl]amino]propoxy]propoxy]heptoxy]phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide

C47H66N6O10S — CID 167437165

IUPACN-[4-[[2-[1-[4-[7-[3-[3-[[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-4-yl]amino]propoxy]propoxy]heptoxy]phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide
SMILESCC(Cc1ccc(OCCCCCCCOCCCOCCCNc2cccc3c2C(O)N(C2CCC(O)NC2O)C3O)cc1)c1ccccc1OCc1ccnc(NS(C)(=O)=O)n1
InChIInChI=1S/C47H66N6O10S/c1-33(37-13-6-7-16-41(37)63-32-35-23-25-49-47(50-35)52-64(2,58)59)31-34-17-19-36(20-18-34)62-30-9-5-3-4-8-26-60-28-12-29-61-27-11-24-48-39-15-10-14-38-43(39)46(57)53(45(38)56)40-21-22-42(54)51-44(40)55/h6-7,10,13-20,23,25,33,40,42,44-46,48,51,54-57H,3-5,8-9,11-12,21-22,24,26-32H2,1-2H3,(H,49,50,52)
InChIKeyVKUWEQCAURBFRH-UHFFFAOYSA-N
MW907.14 g/mol
LogP5.71
Rot. Bonds27

About N-[4-[[2-[1-[4-[7-[3-[3-[[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-4-yl]amino]propoxy]propoxy]heptoxy]phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide

N-[4-[[2-[1-[4-[7-[3-[3-[[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-4-yl]amino]propoxy]propoxy]heptoxy]phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide (PubChem CID 167437165) has the molecular formula C47H66N6O10S and a molecular weight of 907.14 g/mol. Its IUPAC name is N-[4-[[2-[1-[4-[7-[3-[3-[[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-4-yl]amino]propoxy]propoxy]heptoxy]phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[[2-[1-[4-[7-[3-[3-[[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-4-yl]amino]propoxy]propoxy]heptoxy]phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide
PubChem CID167437165
Molecular FormulaC47H66N6O10S
Molecular Weight907.14 g/mol
Exact Mass906.46
IUPAC NameN-[4-[[2-[1-[4-[7-[3-[3-[[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-4-yl]amino]propoxy]propoxy]heptoxy]phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide
SMILESCC(Cc1ccc(OCCCCCCCOCCCOCCCNc2cccc3c2C(O)N(C2CCC(O)NC2O)C3O)cc1)c1ccccc1OCc1ccnc(NS(C)(=O)=O)n1
InChIInChI=1S/C47H66N6O10S/c1-33(37-13-6-7-16-41(37)63-32-35-23-25-49-47(50-35)52-64(2,58)59)31-34-17-19-36(20-18-34)62-30-9-5-3-4-8-26-60-28-12-29-61-27-11-24-48-39-15-10-14-38-43(39)46(57)53(45(38)56)40-21-22-42(54)51-44(40)55/h6-7,10,13-20,23,25,33,40,42,44-46,48,51,54-57H,3-5,8-9,11-12,21-22,24,26-32H2,1-2H3,(H,49,50,52)
InChIKeyVKUWEQCAURBFRH-UHFFFAOYSA-N
XLogP5.71
TPSA217.09 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds27
Heavy Atoms64
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500907.14
LogP ≤ 55.71
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[4-[[2-[1-[4-[7-[3-[3-[[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-4-yl]amino]propoxy]propoxy]heptoxy]phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-[1-[4-[7-[3-[3-[[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-4-yl]amino]propoxy]propoxy]heptoxy]phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide?
The IUPAC name of N-[4-[[2-[1-[4-[7-[3-[3-[[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-4-yl]amino]propoxy]propoxy]heptoxy]phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide (CID 167437165) is N-[4-[[2-[1-[4-[7-[3-[3-[[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-4-yl]amino]propoxy]propoxy]heptoxy]phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide.
What is the SMILES notation for N-[4-[[2-[1-[4-[7-[3-[3-[[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-4-yl]amino]propoxy]propoxy]heptoxy]phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide?
The canonical SMILES for N-[4-[[2-[1-[4-[7-[3-[3-[[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-4-yl]amino]propoxy]propoxy]heptoxy]phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide is CC(Cc1ccc(OCCCCCCCOCCCOCCCNc2cccc3c2C(O)N(C2CCC(O)NC2O)C3O)cc1)c1ccccc1OCc1ccnc(NS(C)(=O)=O)n1.
What is the InChIKey of N-[4-[[2-[1-[4-[7-[3-[3-[[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-4-yl]amino]propoxy]propoxy]heptoxy]phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide?
The InChIKey is VKUWEQCAURBFRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H66N6O10S/c1-33(37-13-6-7-16-41(37)63-32-35-23-25-49-47(50-35)52-64(2,58)59)31-34-17-19-36(20-18-34)62-30-9-5-3-4-8-26-60-28-12-29-61-27-11-24-48-39-15-10-14-38-43(39)46(57)53(45(38)56)40-21-22-42(54)51-44(40)55/h6-7,10,13-20,23,25,33,40,42,44-46,48,51,54-57H,3-5,8-9,11-12,21-22,24,26-32H2,1-2H3,(H,49,50,52).
What are the key properties of N-[4-[[2-[1-[4-[7-[3-[3-[[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-4-yl]amino]propoxy]propoxy]heptoxy]phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide?
N-[4-[[2-[1-[4-[7-[3-[3-[[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-4-yl]amino]propoxy]propoxy]heptoxy]phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide has a molecular weight of 907.14 g/mol, XLogP of 5.71, 27 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-[1-[4-[7-[3-[3-[[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-4-yl]amino]propoxy]propoxy]heptoxy]phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide is sourced from PubChem (CID 167437165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).