(5R)-2-acetamido-3-(iodomethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;7-oxabicyclo[4.1.0]hepta-1,3,5-triene

C16H17IN2O5S — CID 88797974

IUPAC(5R)-2-acetamido-3-(iodomethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;7-oxabicyclo[4.1.0]hepta-1,3,5-triene
SMILESCC(=O)NC1(C(=O)O)N2C(=O)C[C@H]2SC1(C)CI.c1ccc2c(c1)O2
InChIInChI=1S/C10H13IN2O4S.C6H4O/c1-5(14)12-10(8(16)17)9(2,4-11)18-7-3-6(15)13(7)10;1-2-4-6-5(3-1)7-6/h7H,3-4H2,1-2H3,(H,12,14)(H,16,17);1-4H/t7-,9?,10?;/m1./s1
InChIKeyLFWMDBCWUGWFPL-WRCBSWFYSA-N
MW476.29 g/mol
LogP2.19
Rot. Bonds3

About (5R)-2-acetamido-3-(iodomethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;7-oxabicyclo[4.1.0]hepta-1,3,5-triene

(5R)-2-acetamido-3-(iodomethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;7-oxabicyclo[4.1.0]hepta-1,3,5-triene (PubChem CID 88797974) has the molecular formula C16H17IN2O5S and a molecular weight of 476.29 g/mol. Its IUPAC name is (5R)-2-acetamido-3-(iodomethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;7-oxabicyclo[4.1.0]hepta-1,3,5-triene.

Molecular Properties

Compound Name(5R)-2-acetamido-3-(iodomethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;7-oxabicyclo[4.1.0]hepta-1,3,5-triene
PubChem CID88797974
Molecular FormulaC16H17IN2O5S
Molecular Weight476.29 g/mol
Exact Mass475.99
IUPAC Name(5R)-2-acetamido-3-(iodomethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;7-oxabicyclo[4.1.0]hepta-1,3,5-triene
SMILESCC(=O)NC1(C(=O)O)N2C(=O)C[C@H]2SC1(C)CI.c1ccc2c(c1)O2
InChIInChI=1S/C10H13IN2O4S.C6H4O/c1-5(14)12-10(8(16)17)9(2,4-11)18-7-3-6(15)13(7)10;1-2-4-6-5(3-1)7-6/h7H,3-4H2,1-2H3,(H,12,14)(H,16,17);1-4H/t7-,9?,10?;/m1./s1
InChIKeyLFWMDBCWUGWFPL-WRCBSWFYSA-N
XLogP2.19
TPSA99.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.29
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R)-2-acetamido-3-(iodomethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;7-oxabicyclo[4.1.0]hepta-1,3,5-triene?
The IUPAC name of (5R)-2-acetamido-3-(iodomethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;7-oxabicyclo[4.1.0]hepta-1,3,5-triene (CID 88797974) is (5R)-2-acetamido-3-(iodomethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;7-oxabicyclo[4.1.0]hepta-1,3,5-triene.
What is the SMILES notation for (5R)-2-acetamido-3-(iodomethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;7-oxabicyclo[4.1.0]hepta-1,3,5-triene?
The canonical SMILES for (5R)-2-acetamido-3-(iodomethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;7-oxabicyclo[4.1.0]hepta-1,3,5-triene is CC(=O)NC1(C(=O)O)N2C(=O)C[C@H]2SC1(C)CI.c1ccc2c(c1)O2.
What is the InChIKey of (5R)-2-acetamido-3-(iodomethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;7-oxabicyclo[4.1.0]hepta-1,3,5-triene?
The InChIKey is LFWMDBCWUGWFPL-WRCBSWFYSA-N. The full InChI is InChI=1S/C10H13IN2O4S.C6H4O/c1-5(14)12-10(8(16)17)9(2,4-11)18-7-3-6(15)13(7)10;1-2-4-6-5(3-1)7-6/h7H,3-4H2,1-2H3,(H,12,14)(H,16,17);1-4H/t7-,9?,10?;/m1./s1.
What are the key properties of (5R)-2-acetamido-3-(iodomethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;7-oxabicyclo[4.1.0]hepta-1,3,5-triene?
(5R)-2-acetamido-3-(iodomethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;7-oxabicyclo[4.1.0]hepta-1,3,5-triene has a molecular weight of 476.29 g/mol, XLogP of 2.19, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-2-acetamido-3-(iodomethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;7-oxabicyclo[4.1.0]hepta-1,3,5-triene is sourced from PubChem (CID 88797974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).