2,2-dimethylpropanoyl (4R,5S,6S)-6-formyl-6-(1-hydroxyethyl)-3-[(Z)-2-[4-(hydroxymethyl)-1,3-thiazol-5-yl]ethenyl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C22H26N2O7S2 — CID 87846997

IUPAC2,2-dimethylpropanoyl (4R,5S,6S)-6-formyl-6-(1-hydroxyethyl)-3-[(Z)-2-[4-(hydroxymethyl)-1,3-thiazol-5-yl]ethenyl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCC(O)[C@@]1(C=O)C(=O)N2C(C(=O)OC(=O)C(C)(C)C)=C(S/C=C\c3scnc3CO)[C@H](C)[C@H]21
InChIInChI=1S/C22H26N2O7S2/c1-11-16(32-7-6-14-13(8-25)23-10-33-14)15(18(28)31-20(30)21(3,4)5)24-17(11)22(9-26,12(2)27)19(24)29/h6-7,9-12,17,25,27H,8H2,1-5H3/b7-6-/t11-,12?,17-,22+/m0/s1
InChIKeyINNJWDYEKGDENE-DETCBARDSA-N
MW494.59 g/mol
LogP2.09
Rot. Bonds7

About 2,2-dimethylpropanoyl (4R,5S,6S)-6-formyl-6-(1-hydroxyethyl)-3-[(Z)-2-[4-(hydroxymethyl)-1,3-thiazol-5-yl]ethenyl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

2,2-dimethylpropanoyl (4R,5S,6S)-6-formyl-6-(1-hydroxyethyl)-3-[(Z)-2-[4-(hydroxymethyl)-1,3-thiazol-5-yl]ethenyl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 87846997) has the molecular formula C22H26N2O7S2 and a molecular weight of 494.59 g/mol. Its IUPAC name is 2,2-dimethylpropanoyl (4R,5S,6S)-6-formyl-6-(1-hydroxyethyl)-3-[(Z)-2-[4-(hydroxymethyl)-1,3-thiazol-5-yl]ethenyl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Name2,2-dimethylpropanoyl (4R,5S,6S)-6-formyl-6-(1-hydroxyethyl)-3-[(Z)-2-[4-(hydroxymethyl)-1,3-thiazol-5-yl]ethenyl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID87846997
Molecular FormulaC22H26N2O7S2
Molecular Weight494.59 g/mol
Exact Mass494.12
IUPAC Name2,2-dimethylpropanoyl (4R,5S,6S)-6-formyl-6-(1-hydroxyethyl)-3-[(Z)-2-[4-(hydroxymethyl)-1,3-thiazol-5-yl]ethenyl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCC(O)[C@@]1(C=O)C(=O)N2C(C(=O)OC(=O)C(C)(C)C)=C(S/C=C\c3scnc3CO)[C@H](C)[C@H]21
InChIInChI=1S/C22H26N2O7S2/c1-11-16(32-7-6-14-13(8-25)23-10-33-14)15(18(28)31-20(30)21(3,4)5)24-17(11)22(9-26,12(2)27)19(24)29/h6-7,9-12,17,25,27H,8H2,1-5H3/b7-6-/t11-,12?,17-,22+/m0/s1
InChIKeyINNJWDYEKGDENE-DETCBARDSA-N
XLogP2.09
TPSA134.10 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.59
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2,2-dimethylpropanoyl (4R,5S,6S)-6-formyl-6-(1-hydroxyethyl)-3-[(Z)-2-[4-(hydroxymethyl)-1,3-thiazol-5-yl]ethenyl]sulfanyl-4-methyl-7-oxo-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-dimethylpropanoyl (4R,5S,6S)-6-formyl-6-(1-hydroxyethyl)-3-[(Z)-2-[4-(hydroxymethyl)-1,3-thiazol-5-yl]ethenyl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of 2,2-dimethylpropanoyl (4R,5S,6S)-6-formyl-6-(1-hydroxyethyl)-3-[(Z)-2-[4-(hydroxymethyl)-1,3-thiazol-5-yl]ethenyl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 87846997) is 2,2-dimethylpropanoyl (4R,5S,6S)-6-formyl-6-(1-hydroxyethyl)-3-[(Z)-2-[4-(hydroxymethyl)-1,3-thiazol-5-yl]ethenyl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for 2,2-dimethylpropanoyl (4R,5S,6S)-6-formyl-6-(1-hydroxyethyl)-3-[(Z)-2-[4-(hydroxymethyl)-1,3-thiazol-5-yl]ethenyl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for 2,2-dimethylpropanoyl (4R,5S,6S)-6-formyl-6-(1-hydroxyethyl)-3-[(Z)-2-[4-(hydroxymethyl)-1,3-thiazol-5-yl]ethenyl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is CC(O)[C@@]1(C=O)C(=O)N2C(C(=O)OC(=O)C(C)(C)C)=C(S/C=C\c3scnc3CO)[C@H](C)[C@H]21.
What is the InChIKey of 2,2-dimethylpropanoyl (4R,5S,6S)-6-formyl-6-(1-hydroxyethyl)-3-[(Z)-2-[4-(hydroxymethyl)-1,3-thiazol-5-yl]ethenyl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is INNJWDYEKGDENE-DETCBARDSA-N. The full InChI is InChI=1S/C22H26N2O7S2/c1-11-16(32-7-6-14-13(8-25)23-10-33-14)15(18(28)31-20(30)21(3,4)5)24-17(11)22(9-26,12(2)27)19(24)29/h6-7,9-12,17,25,27H,8H2,1-5H3/b7-6-/t11-,12?,17-,22+/m0/s1.
What are the key properties of 2,2-dimethylpropanoyl (4R,5S,6S)-6-formyl-6-(1-hydroxyethyl)-3-[(Z)-2-[4-(hydroxymethyl)-1,3-thiazol-5-yl]ethenyl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
2,2-dimethylpropanoyl (4R,5S,6S)-6-formyl-6-(1-hydroxyethyl)-3-[(Z)-2-[4-(hydroxymethyl)-1,3-thiazol-5-yl]ethenyl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 494.59 g/mol, XLogP of 2.09, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropanoyl (4R,5S,6S)-6-formyl-6-(1-hydroxyethyl)-3-[(Z)-2-[4-(hydroxymethyl)-1,3-thiazol-5-yl]ethenyl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 87846997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).