methyl 5-[(2S,3R,4R)-3,4-dibenzamidothiolan-2-yl]pentanoate

C24H28N2O4S — CID 124716300

IUPACmethyl 5-[(2S,3R,4R)-3,4-dibenzamidothiolan-2-yl]pentanoate
SMILESCOC(=O)CCCC[C@@H]1SC[C@H](NC(=O)c2ccccc2)[C@H]1NC(=O)c1ccccc1
InChIInChI=1S/C24H28N2O4S/c1-30-21(27)15-9-8-14-20-22(26-24(29)18-12-6-3-7-13-18)19(16-31-20)25-23(28)17-10-4-2-5-11-17/h2-7,10-13,19-20,22H,8-9,14-16H2,1H3,(H,25,28)(H,26,29)/t19-,20-,22+/m0/s1
InChIKeyRUKOTNUTYIZDQC-JAXLGGSGSA-N
MW440.57 g/mol
LogP3.43
Rot. Bonds9

About methyl 5-[(2S,3R,4R)-3,4-dibenzamidothiolan-2-yl]pentanoate

methyl 5-[(2S,3R,4R)-3,4-dibenzamidothiolan-2-yl]pentanoate (PubChem CID 124716300) has the molecular formula C24H28N2O4S and a molecular weight of 440.57 g/mol. Its IUPAC name is methyl 5-[(2S,3R,4R)-3,4-dibenzamidothiolan-2-yl]pentanoate.

Molecular Properties

Compound Namemethyl 5-[(2S,3R,4R)-3,4-dibenzamidothiolan-2-yl]pentanoate
PubChem CID124716300
Molecular FormulaC24H28N2O4S
Molecular Weight440.57 g/mol
Exact Mass440.18
IUPAC Namemethyl 5-[(2S,3R,4R)-3,4-dibenzamidothiolan-2-yl]pentanoate
SMILESCOC(=O)CCCC[C@@H]1SC[C@H](NC(=O)c2ccccc2)[C@H]1NC(=O)c1ccccc1
InChIInChI=1S/C24H28N2O4S/c1-30-21(27)15-9-8-14-20-22(26-24(29)18-12-6-3-7-13-18)19(16-31-20)25-23(28)17-10-4-2-5-11-17/h2-7,10-13,19-20,22H,8-9,14-16H2,1H3,(H,25,28)(H,26,29)/t19-,20-,22+/m0/s1
InChIKeyRUKOTNUTYIZDQC-JAXLGGSGSA-N
XLogP3.43
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2S,3R,4R)-3,4-dibenzamidothiolan-2-yl]pentanoate?
The IUPAC name of methyl 5-[(2S,3R,4R)-3,4-dibenzamidothiolan-2-yl]pentanoate (CID 124716300) is methyl 5-[(2S,3R,4R)-3,4-dibenzamidothiolan-2-yl]pentanoate.
What is the SMILES notation for methyl 5-[(2S,3R,4R)-3,4-dibenzamidothiolan-2-yl]pentanoate?
The canonical SMILES for methyl 5-[(2S,3R,4R)-3,4-dibenzamidothiolan-2-yl]pentanoate is COC(=O)CCCC[C@@H]1SC[C@H](NC(=O)c2ccccc2)[C@H]1NC(=O)c1ccccc1.
What is the InChIKey of methyl 5-[(2S,3R,4R)-3,4-dibenzamidothiolan-2-yl]pentanoate?
The InChIKey is RUKOTNUTYIZDQC-JAXLGGSGSA-N. The full InChI is InChI=1S/C24H28N2O4S/c1-30-21(27)15-9-8-14-20-22(26-24(29)18-12-6-3-7-13-18)19(16-31-20)25-23(28)17-10-4-2-5-11-17/h2-7,10-13,19-20,22H,8-9,14-16H2,1H3,(H,25,28)(H,26,29)/t19-,20-,22+/m0/s1.
What are the key properties of methyl 5-[(2S,3R,4R)-3,4-dibenzamidothiolan-2-yl]pentanoate?
methyl 5-[(2S,3R,4R)-3,4-dibenzamidothiolan-2-yl]pentanoate has a molecular weight of 440.57 g/mol, XLogP of 3.43, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2S,3R,4R)-3,4-dibenzamidothiolan-2-yl]pentanoate is sourced from PubChem (CID 124716300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).