N-[(2S,3S,4R)-3,4-bis(phenylmethoxy)-1-trityloxyoctadecan-2-yl]pentacosane-1-sulfonamide

C76H115NO5S — CID 139902688

IUPACN-[(2S,3S,4R)-3,4-bis(phenylmethoxy)-1-trityloxyoctadecan-2-yl]pentacosane-1-sulfonamide
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCS(=O)(=O)N[C@@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)[C@H](OCc1ccccc1)[C@@H](CCCCCCCCCCCCCC)OCc1ccccc1
InChIInChI=1S/C76H115NO5S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-52-64-83(78,79)77-73(67-82-76(70-57-45-38-46-58-70,71-59-47-39-48-60-71)72-61-49-40-50-62-72)75(81-66-69-55-43-37-44-56-69)74(80-65-68-53-41-36-42-54-68)63-51-34-32-30-28-16-14-12-10-8-6-4-2/h36-50,53-62,73-75,77H,3-35,51-52,63-67H2,1-2H3/t73-,74+,75-/m0/s1
InChIKeyPAMJYIFYPMHFCC-YYALOFSRSA-N
MW1154.82 g/mol
LogP21.54
Rot. Bonds53

About N-[(2S,3S,4R)-3,4-bis(phenylmethoxy)-1-trityloxyoctadecan-2-yl]pentacosane-1-sulfonamide

N-[(2S,3S,4R)-3,4-bis(phenylmethoxy)-1-trityloxyoctadecan-2-yl]pentacosane-1-sulfonamide (PubChem CID 139902688) has the molecular formula C76H115NO5S and a molecular weight of 1154.82 g/mol. Its IUPAC name is N-[(2S,3S,4R)-3,4-bis(phenylmethoxy)-1-trityloxyoctadecan-2-yl]pentacosane-1-sulfonamide.

Molecular Properties

Compound NameN-[(2S,3S,4R)-3,4-bis(phenylmethoxy)-1-trityloxyoctadecan-2-yl]pentacosane-1-sulfonamide
PubChem CID139902688
Molecular FormulaC76H115NO5S
Molecular Weight1154.82 g/mol
Exact Mass1153.85
IUPAC NameN-[(2S,3S,4R)-3,4-bis(phenylmethoxy)-1-trityloxyoctadecan-2-yl]pentacosane-1-sulfonamide
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCS(=O)(=O)N[C@@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)[C@H](OCc1ccccc1)[C@@H](CCCCCCCCCCCCCC)OCc1ccccc1
InChIInChI=1S/C76H115NO5S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-52-64-83(78,79)77-73(67-82-76(70-57-45-38-46-58-70,71-59-47-39-48-60-71)72-61-49-40-50-62-72)75(81-66-69-55-43-37-44-56-69)74(80-65-68-53-41-36-42-54-68)63-51-34-32-30-28-16-14-12-10-8-6-4-2/h36-50,53-62,73-75,77H,3-35,51-52,63-67H2,1-2H3/t73-,74+,75-/m0/s1
InChIKeyPAMJYIFYPMHFCC-YYALOFSRSA-N
XLogP21.54
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds53
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001154.82
LogP ≤ 521.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(2S,3S,4R)-3,4-bis(phenylmethoxy)-1-trityloxyoctadecan-2-yl]pentacosane-1-sulfonamide with MolForge

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Related Compounds

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CID 23202661
[4-(hexylsulfonylamino)-1,3-dihydroxy-2-phenylmethoxydecyl]phosphonic acid
CID 67677785
N-[(2S,3S,4R)-1,3,4-tris(phenylmethoxy)octadecan-2-yl]tetracosanamide
CID 10373645
(2S,3S,4R)-2-azido-4-phenylmethoxy-1-trityloxyoctadecan-3-ol
CID 140800620
(2S,3R)-3-phenylmethoxy-2-tetradecyloctadecanoic acid
CID 15977400
N-[1-hydroxy-3,4-bis(phenylmethoxy)octadecan-2-yl]hexacosanamide
CID 18007087
[1-(2-phenylmethoxyhexadecoxy)-3-trityloxypropan-2-yl] 4-methylbenzenesulfonate
CID 23238761
(2S,3S)-2-butyl-3-phenylmethoxyoctanoic acid
CID 67274082
trihydroxy-[3-hydroxy-2-phenylmethoxy-4-(3-phenylpropylsulfonylamino)decanoyl]phosphanium
CID 57044122
1-trityloxyoctadecan-2-ol
CID 10436974
[(2R)-1-[[(2S,3S,4R)-16-methyl-1,3,4-tris(phenylmethoxy)heptadecan-2-yl]amino]-1-oxodocosan-2-yl] benzoate
CID 10396279
CID 67677271
CID 67677271

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S,4R)-3,4-bis(phenylmethoxy)-1-trityloxyoctadecan-2-yl]pentacosane-1-sulfonamide?
The IUPAC name of N-[(2S,3S,4R)-3,4-bis(phenylmethoxy)-1-trityloxyoctadecan-2-yl]pentacosane-1-sulfonamide (CID 139902688) is N-[(2S,3S,4R)-3,4-bis(phenylmethoxy)-1-trityloxyoctadecan-2-yl]pentacosane-1-sulfonamide.
What is the SMILES notation for N-[(2S,3S,4R)-3,4-bis(phenylmethoxy)-1-trityloxyoctadecan-2-yl]pentacosane-1-sulfonamide?
The canonical SMILES for N-[(2S,3S,4R)-3,4-bis(phenylmethoxy)-1-trityloxyoctadecan-2-yl]pentacosane-1-sulfonamide is CCCCCCCCCCCCCCCCCCCCCCCCCS(=O)(=O)N[C@@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)[C@H](OCc1ccccc1)[C@@H](CCCCCCCCCCCCCC)OCc1ccccc1.
What is the InChIKey of N-[(2S,3S,4R)-3,4-bis(phenylmethoxy)-1-trityloxyoctadecan-2-yl]pentacosane-1-sulfonamide?
The InChIKey is PAMJYIFYPMHFCC-YYALOFSRSA-N. The full InChI is InChI=1S/C76H115NO5S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-52-64-83(78,79)77-73(67-82-76(70-57-45-38-46-58-70,71-59-47-39-48-60-71)72-61-49-40-50-62-72)75(81-66-69-55-43-37-44-56-69)74(80-65-68-53-41-36-42-54-68)63-51-34-32-30-28-16-14-12-10-8-6-4-2/h36-50,53-62,73-75,77H,3-35,51-52,63-67H2,1-2H3/t73-,74+,75-/m0/s1.
What are the key properties of N-[(2S,3S,4R)-3,4-bis(phenylmethoxy)-1-trityloxyoctadecan-2-yl]pentacosane-1-sulfonamide?
N-[(2S,3S,4R)-3,4-bis(phenylmethoxy)-1-trityloxyoctadecan-2-yl]pentacosane-1-sulfonamide has a molecular weight of 1154.82 g/mol, XLogP of 21.54, 53 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S,4R)-3,4-bis(phenylmethoxy)-1-trityloxyoctadecan-2-yl]pentacosane-1-sulfonamide is sourced from PubChem (CID 139902688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).