[(3E,15R)-16,16-dimethyl-2,5,10,14-tetraoxo-1-oxa-6-thia-9,13-diazacycloheptadec-3-en-15-yl] propanoate

C18H26N2O7S — CID 169316324

IUPAC[(3E,15R)-16,16-dimethyl-2,5,10,14-tetraoxo-1-oxa-6-thia-9,13-diazacycloheptadec-3-en-15-yl] propanoate
SMILESCCC(=O)O[C@H]1C(=O)NCCC(=O)NCCSC(=O)/C=C/C(=O)OCC1(C)C
InChIInChI=1S/C18H26N2O7S/c1-4-13(22)27-16-17(25)20-8-7-12(21)19-9-10-28-15(24)6-5-14(23)26-11-18(16,2)3/h5-6,16H,4,7-11H2,1-3H3,(H,19,21)(H,20,25)/b6-5+/t16-/m0/s1
InChIKeyFCSPUWYMBNFRHG-JFDDCEBESA-N
MW414.48 g/mol
LogP0.33
Rot. Bonds2

About [(3E,15R)-16,16-dimethyl-2,5,10,14-tetraoxo-1-oxa-6-thia-9,13-diazacycloheptadec-3-en-15-yl] propanoate

[(3E,15R)-16,16-dimethyl-2,5,10,14-tetraoxo-1-oxa-6-thia-9,13-diazacycloheptadec-3-en-15-yl] propanoate (PubChem CID 169316324) has the molecular formula C18H26N2O7S and a molecular weight of 414.48 g/mol. Its IUPAC name is [(3E,15R)-16,16-dimethyl-2,5,10,14-tetraoxo-1-oxa-6-thia-9,13-diazacycloheptadec-3-en-15-yl] propanoate.

Molecular Properties

Compound Name[(3E,15R)-16,16-dimethyl-2,5,10,14-tetraoxo-1-oxa-6-thia-9,13-diazacycloheptadec-3-en-15-yl] propanoate
PubChem CID169316324
Molecular FormulaC18H26N2O7S
Molecular Weight414.48 g/mol
Exact Mass414.15
IUPAC Name[(3E,15R)-16,16-dimethyl-2,5,10,14-tetraoxo-1-oxa-6-thia-9,13-diazacycloheptadec-3-en-15-yl] propanoate
SMILESCCC(=O)O[C@H]1C(=O)NCCC(=O)NCCSC(=O)/C=C/C(=O)OCC1(C)C
InChIInChI=1S/C18H26N2O7S/c1-4-13(22)27-16-17(25)20-8-7-12(21)19-9-10-28-15(24)6-5-14(23)26-11-18(16,2)3/h5-6,16H,4,7-11H2,1-3H3,(H,19,21)(H,20,25)/b6-5+/t16-/m0/s1
InChIKeyFCSPUWYMBNFRHG-JFDDCEBESA-N
XLogP0.33
TPSA127.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3E,15R)-16,16-dimethyl-2,5,10,14-tetraoxo-1-oxa-6-thia-9,13-diazacycloheptadec-3-en-15-yl] propanoate?
The IUPAC name of [(3E,15R)-16,16-dimethyl-2,5,10,14-tetraoxo-1-oxa-6-thia-9,13-diazacycloheptadec-3-en-15-yl] propanoate (CID 169316324) is [(3E,15R)-16,16-dimethyl-2,5,10,14-tetraoxo-1-oxa-6-thia-9,13-diazacycloheptadec-3-en-15-yl] propanoate.
What is the SMILES notation for [(3E,15R)-16,16-dimethyl-2,5,10,14-tetraoxo-1-oxa-6-thia-9,13-diazacycloheptadec-3-en-15-yl] propanoate?
The canonical SMILES for [(3E,15R)-16,16-dimethyl-2,5,10,14-tetraoxo-1-oxa-6-thia-9,13-diazacycloheptadec-3-en-15-yl] propanoate is CCC(=O)O[C@H]1C(=O)NCCC(=O)NCCSC(=O)/C=C/C(=O)OCC1(C)C.
What is the InChIKey of [(3E,15R)-16,16-dimethyl-2,5,10,14-tetraoxo-1-oxa-6-thia-9,13-diazacycloheptadec-3-en-15-yl] propanoate?
The InChIKey is FCSPUWYMBNFRHG-JFDDCEBESA-N. The full InChI is InChI=1S/C18H26N2O7S/c1-4-13(22)27-16-17(25)20-8-7-12(21)19-9-10-28-15(24)6-5-14(23)26-11-18(16,2)3/h5-6,16H,4,7-11H2,1-3H3,(H,19,21)(H,20,25)/b6-5+/t16-/m0/s1.
What are the key properties of [(3E,15R)-16,16-dimethyl-2,5,10,14-tetraoxo-1-oxa-6-thia-9,13-diazacycloheptadec-3-en-15-yl] propanoate?
[(3E,15R)-16,16-dimethyl-2,5,10,14-tetraoxo-1-oxa-6-thia-9,13-diazacycloheptadec-3-en-15-yl] propanoate has a molecular weight of 414.48 g/mol, XLogP of 0.33, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E,15R)-16,16-dimethyl-2,5,10,14-tetraoxo-1-oxa-6-thia-9,13-diazacycloheptadec-3-en-15-yl] propanoate is sourced from PubChem (CID 169316324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).