5-[2-methyl-3-[[2-methyl-3-oxo-3-[(1R,4R)-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propyl]disulfanyl]propanoyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one

C18H24N2O6S2 — CID 57192388

IUPAC5-[2-methyl-3-[[2-methyl-3-oxo-3-[(1R,4R)-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propyl]disulfanyl]propanoyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
SMILESCC(CSSCC(C)C(=O)N1C[C@H]2C[C@@H]1C(=O)O2)C(=O)N1CC2CC1C(=O)O2
InChIInChI=1S/C18H24N2O6S2/c1-9(15(21)19-5-11-3-13(19)17(23)25-11)7-27-28-8-10(2)16(22)20-6-12-4-14(20)18(24)26-12/h9-14H,3-8H2,1-2H3/t9?,10?,11-,12?,13-,14?/m1/s1
InChIKeyCTWJJFSWUPQTBE-AKGGAUPRSA-N
MW428.53 g/mol
LogP0.69
Rot. Bonds7

About 5-[2-methyl-3-[[2-methyl-3-oxo-3-[(1R,4R)-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propyl]disulfanyl]propanoyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one

5-[2-methyl-3-[[2-methyl-3-oxo-3-[(1R,4R)-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propyl]disulfanyl]propanoyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one (PubChem CID 57192388) has the molecular formula C18H24N2O6S2 and a molecular weight of 428.53 g/mol. Its IUPAC name is 5-[2-methyl-3-[[2-methyl-3-oxo-3-[(1R,4R)-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propyl]disulfanyl]propanoyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one.

Molecular Properties

Compound Name5-[2-methyl-3-[[2-methyl-3-oxo-3-[(1R,4R)-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propyl]disulfanyl]propanoyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
PubChem CID57192388
Molecular FormulaC18H24N2O6S2
Molecular Weight428.53 g/mol
Exact Mass428.11
IUPAC Name5-[2-methyl-3-[[2-methyl-3-oxo-3-[(1R,4R)-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propyl]disulfanyl]propanoyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
SMILESCC(CSSCC(C)C(=O)N1C[C@H]2C[C@@H]1C(=O)O2)C(=O)N1CC2CC1C(=O)O2
InChIInChI=1S/C18H24N2O6S2/c1-9(15(21)19-5-11-3-13(19)17(23)25-11)7-27-28-8-10(2)16(22)20-6-12-4-14(20)18(24)26-12/h9-14H,3-8H2,1-2H3/t9?,10?,11-,12?,13-,14?/m1/s1
InChIKeyCTWJJFSWUPQTBE-AKGGAUPRSA-N
XLogP0.69
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-methyl-3-[[2-methyl-3-oxo-3-[(1R,4R)-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propyl]disulfanyl]propanoyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one?
The IUPAC name of 5-[2-methyl-3-[[2-methyl-3-oxo-3-[(1R,4R)-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propyl]disulfanyl]propanoyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one (CID 57192388) is 5-[2-methyl-3-[[2-methyl-3-oxo-3-[(1R,4R)-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propyl]disulfanyl]propanoyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one.
What is the SMILES notation for 5-[2-methyl-3-[[2-methyl-3-oxo-3-[(1R,4R)-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propyl]disulfanyl]propanoyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one?
The canonical SMILES for 5-[2-methyl-3-[[2-methyl-3-oxo-3-[(1R,4R)-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propyl]disulfanyl]propanoyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one is CC(CSSCC(C)C(=O)N1C[C@H]2C[C@@H]1C(=O)O2)C(=O)N1CC2CC1C(=O)O2.
What is the InChIKey of 5-[2-methyl-3-[[2-methyl-3-oxo-3-[(1R,4R)-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propyl]disulfanyl]propanoyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one?
The InChIKey is CTWJJFSWUPQTBE-AKGGAUPRSA-N. The full InChI is InChI=1S/C18H24N2O6S2/c1-9(15(21)19-5-11-3-13(19)17(23)25-11)7-27-28-8-10(2)16(22)20-6-12-4-14(20)18(24)26-12/h9-14H,3-8H2,1-2H3/t9?,10?,11-,12?,13-,14?/m1/s1.
What are the key properties of 5-[2-methyl-3-[[2-methyl-3-oxo-3-[(1R,4R)-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propyl]disulfanyl]propanoyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one?
5-[2-methyl-3-[[2-methyl-3-oxo-3-[(1R,4R)-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propyl]disulfanyl]propanoyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one has a molecular weight of 428.53 g/mol, XLogP of 0.69, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-methyl-3-[[2-methyl-3-oxo-3-[(1R,4R)-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propyl]disulfanyl]propanoyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one is sourced from PubChem (CID 57192388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).