2,2-dimethylpropanoyloxymethyl (5R,6R)-6-acetyloxy-6-ethyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C19H25N5O7S2 — CID 10006137

IUPAC2,2-dimethylpropanoyloxymethyl (5R,6R)-6-acetyloxy-6-ethyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCC[C@@]1(OC(C)=O)C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(CSc3nnnn3C)S[C@@H]21
InChIInChI=1S/C19H25N5O7S2/c1-7-19(31-10(2)25)14(27)24-12(13(26)29-9-30-16(28)18(3,4)5)11(33-15(19)24)8-32-17-20-21-22-23(17)6/h15H,7-9H2,1-6H3/t15-,19-/m1/s1
InChIKeyCXHOVHKPSWRKKV-DNVCBOLYSA-N
MW499.57 g/mol
LogP1.23
Rot. Bonds8

About 2,2-dimethylpropanoyloxymethyl (5R,6R)-6-acetyloxy-6-ethyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

2,2-dimethylpropanoyloxymethyl (5R,6R)-6-acetyloxy-6-ethyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 10006137) has the molecular formula C19H25N5O7S2 and a molecular weight of 499.57 g/mol. Its IUPAC name is 2,2-dimethylpropanoyloxymethyl (5R,6R)-6-acetyloxy-6-ethyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Name2,2-dimethylpropanoyloxymethyl (5R,6R)-6-acetyloxy-6-ethyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID10006137
Molecular FormulaC19H25N5O7S2
Molecular Weight499.57 g/mol
Exact Mass499.12
IUPAC Name2,2-dimethylpropanoyloxymethyl (5R,6R)-6-acetyloxy-6-ethyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCC[C@@]1(OC(C)=O)C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(CSc3nnnn3C)S[C@@H]21
InChIInChI=1S/C19H25N5O7S2/c1-7-19(31-10(2)25)14(27)24-12(13(26)29-9-30-16(28)18(3,4)5)11(33-15(19)24)8-32-17-20-21-22-23(17)6/h15H,7-9H2,1-6H3/t15-,19-/m1/s1
InChIKeyCXHOVHKPSWRKKV-DNVCBOLYSA-N
XLogP1.23
TPSA142.81 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.57
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2,2-dimethylpropanoyloxymethyl (5R,6R)-6-acetyloxy-6-ethyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropanoyloxymethyl (5R,6R)-6-acetyloxy-6-ethyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of 2,2-dimethylpropanoyloxymethyl (5R,6R)-6-acetyloxy-6-ethyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 10006137) is 2,2-dimethylpropanoyloxymethyl (5R,6R)-6-acetyloxy-6-ethyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for 2,2-dimethylpropanoyloxymethyl (5R,6R)-6-acetyloxy-6-ethyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for 2,2-dimethylpropanoyloxymethyl (5R,6R)-6-acetyloxy-6-ethyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is CC[C@@]1(OC(C)=O)C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(CSc3nnnn3C)S[C@@H]21.
What is the InChIKey of 2,2-dimethylpropanoyloxymethyl (5R,6R)-6-acetyloxy-6-ethyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is CXHOVHKPSWRKKV-DNVCBOLYSA-N. The full InChI is InChI=1S/C19H25N5O7S2/c1-7-19(31-10(2)25)14(27)24-12(13(26)29-9-30-16(28)18(3,4)5)11(33-15(19)24)8-32-17-20-21-22-23(17)6/h15H,7-9H2,1-6H3/t15-,19-/m1/s1.
What are the key properties of 2,2-dimethylpropanoyloxymethyl (5R,6R)-6-acetyloxy-6-ethyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
2,2-dimethylpropanoyloxymethyl (5R,6R)-6-acetyloxy-6-ethyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 499.57 g/mol, XLogP of 1.23, 8 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropanoyloxymethyl (5R,6R)-6-acetyloxy-6-ethyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 10006137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).