methyl (2S)-1-[(14R,15R,22S)-22-methyl-14,15-disulfooxyoctacosanoyl]piperidine-2-carboxylate

C36H69NO11S2 — CID 11377694

IUPACmethyl (2S)-1-[(14R,15R,22S)-22-methyl-14,15-disulfooxyoctacosanoyl]piperidine-2-carboxylate
SMILESCCCCCC[C@H](C)CCCCCC[C@@H](OS(=O)(=O)O)[C@@H](CCCCCCCCCCCCC(=O)N1CCCC[C@H]1C(=O)OC)OS(=O)(=O)O
InChIInChI=1S/C36H69NO11S2/c1-4-5-6-17-24-31(2)25-18-15-16-20-28-34(48-50(43,44)45)33(47-49(40,41)42)27-19-13-11-9-7-8-10-12-14-21-29-35(38)37-30-23-22-26-32(37)36(39)46-3/h31-34H,4-30H2,1-3H3,(H,40,41,42)(H,43,44,45)/t31-,32-,33+,34+/m0/s1
InChIKeyZJZNEWLTSZOGAK-PSWJWLENSA-N
MW756.08 g/mol
LogP8.54
Rot. Bonds31

About methyl (2S)-1-[(14R,15R,22S)-22-methyl-14,15-disulfooxyoctacosanoyl]piperidine-2-carboxylate

methyl (2S)-1-[(14R,15R,22S)-22-methyl-14,15-disulfooxyoctacosanoyl]piperidine-2-carboxylate (PubChem CID 11377694) has the molecular formula C36H69NO11S2 and a molecular weight of 756.08 g/mol. Its IUPAC name is methyl (2S)-1-[(14R,15R,22S)-22-methyl-14,15-disulfooxyoctacosanoyl]piperidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[(14R,15R,22S)-22-methyl-14,15-disulfooxyoctacosanoyl]piperidine-2-carboxylate
PubChem CID11377694
Molecular FormulaC36H69NO11S2
Molecular Weight756.08 g/mol
Exact Mass755.43
IUPAC Namemethyl (2S)-1-[(14R,15R,22S)-22-methyl-14,15-disulfooxyoctacosanoyl]piperidine-2-carboxylate
SMILESCCCCCC[C@H](C)CCCCCC[C@@H](OS(=O)(=O)O)[C@@H](CCCCCCCCCCCCC(=O)N1CCCC[C@H]1C(=O)OC)OS(=O)(=O)O
InChIInChI=1S/C36H69NO11S2/c1-4-5-6-17-24-31(2)25-18-15-16-20-28-34(48-50(43,44)45)33(47-49(40,41)42)27-19-13-11-9-7-8-10-12-14-21-29-35(38)37-30-23-22-26-32(37)36(39)46-3/h31-34H,4-30H2,1-3H3,(H,40,41,42)(H,43,44,45)/t31-,32-,33+,34+/m0/s1
InChIKeyZJZNEWLTSZOGAK-PSWJWLENSA-N
XLogP8.54
TPSA173.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds31
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.08
LogP ≤ 58.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[(14R,15R,22S)-22-methyl-14,15-disulfooxyoctacosanoyl]piperidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[(14R,15R,22S)-22-methyl-14,15-disulfooxyoctacosanoyl]piperidine-2-carboxylate (CID 11377694) is methyl (2S)-1-[(14R,15R,22S)-22-methyl-14,15-disulfooxyoctacosanoyl]piperidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[(14R,15R,22S)-22-methyl-14,15-disulfooxyoctacosanoyl]piperidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[(14R,15R,22S)-22-methyl-14,15-disulfooxyoctacosanoyl]piperidine-2-carboxylate is CCCCCC[C@H](C)CCCCCC[C@@H](OS(=O)(=O)O)[C@@H](CCCCCCCCCCCCC(=O)N1CCCC[C@H]1C(=O)OC)OS(=O)(=O)O.
What is the InChIKey of methyl (2S)-1-[(14R,15R,22S)-22-methyl-14,15-disulfooxyoctacosanoyl]piperidine-2-carboxylate?
The InChIKey is ZJZNEWLTSZOGAK-PSWJWLENSA-N. The full InChI is InChI=1S/C36H69NO11S2/c1-4-5-6-17-24-31(2)25-18-15-16-20-28-34(48-50(43,44)45)33(47-49(40,41)42)27-19-13-11-9-7-8-10-12-14-21-29-35(38)37-30-23-22-26-32(37)36(39)46-3/h31-34H,4-30H2,1-3H3,(H,40,41,42)(H,43,44,45)/t31-,32-,33+,34+/m0/s1.
What are the key properties of methyl (2S)-1-[(14R,15R,22S)-22-methyl-14,15-disulfooxyoctacosanoyl]piperidine-2-carboxylate?
methyl (2S)-1-[(14R,15R,22S)-22-methyl-14,15-disulfooxyoctacosanoyl]piperidine-2-carboxylate has a molecular weight of 756.08 g/mol, XLogP of 8.54, 31 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[(14R,15R,22S)-22-methyl-14,15-disulfooxyoctacosanoyl]piperidine-2-carboxylate is sourced from PubChem (CID 11377694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).