(4-methylcyclohexanecarbonyl)oxymethyl (4R,5S,6S)-3-[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C25H35N3O6S2 — CID 11570133

IUPAC(4-methylcyclohexanecarbonyl)oxymethyl (4R,5S,6S)-3-[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCC1CCC(C(=O)OCOC(=O)C2=C(SC3CN(C4=NCCS4)C3)[C@H](C)[C@@H]3[C@@H]([C@@H](C)O)C(=O)N23)CC1
InChIInChI=1S/C25H35N3O6S2/c1-13-4-6-16(7-5-13)23(31)33-12-34-24(32)20-21(14(2)19-18(15(3)29)22(30)28(19)20)36-17-10-27(11-17)25-26-8-9-35-25/h13-19,29H,4-12H2,1-3H3/t13?,14-,15-,16?,18-,19-/m1/s1
InChIKeyAIGKNUXVIHJDLF-ADVNEMOISA-N
MW537.70 g/mol
LogP2.45
Rot. Bonds7

About (4-methylcyclohexanecarbonyl)oxymethyl (4R,5S,6S)-3-[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

(4-methylcyclohexanecarbonyl)oxymethyl (4R,5S,6S)-3-[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 11570133) has the molecular formula C25H35N3O6S2 and a molecular weight of 537.70 g/mol. Its IUPAC name is (4-methylcyclohexanecarbonyl)oxymethyl (4R,5S,6S)-3-[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Name(4-methylcyclohexanecarbonyl)oxymethyl (4R,5S,6S)-3-[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID11570133
Molecular FormulaC25H35N3O6S2
Molecular Weight537.70 g/mol
Exact Mass537.20
IUPAC Name(4-methylcyclohexanecarbonyl)oxymethyl (4R,5S,6S)-3-[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCC1CCC(C(=O)OCOC(=O)C2=C(SC3CN(C4=NCCS4)C3)[C@H](C)[C@@H]3[C@@H]([C@@H](C)O)C(=O)N23)CC1
InChIInChI=1S/C25H35N3O6S2/c1-13-4-6-16(7-5-13)23(31)33-12-34-24(32)20-21(14(2)19-18(15(3)29)22(30)28(19)20)36-17-10-27(11-17)25-26-8-9-35-25/h13-19,29H,4-12H2,1-3H3/t13?,14-,15-,16?,18-,19-/m1/s1
InChIKeyAIGKNUXVIHJDLF-ADVNEMOISA-N
XLogP2.45
TPSA108.74 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.70
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (4-methylcyclohexanecarbonyl)oxymethyl (4R,5S,6S)-3-[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-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

Related Compounds

2,2-dimethylpropanoyloxymethyl (4R,5S)-3-[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 155928586
2,2-dimethylpropanoyloxymethyl (4S,5R,6R)-3-[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl]sulfanyl-6-[(1S)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 124930949
2,2-dimethylpropanoyloxymethyl (5S,6S)-3-[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 134694897
2,2-dimethylpropanoyloxymethyl (4R,5S,6S)-3-[(2-amino-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b][1,3]thiazin-6-yl)sulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 57147727
(4R,5S,6R)-3-[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 159944145
cyclohexyloxycarbonyloxymethyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-(5-oxopyrrolidin-3-yl)sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 154479871
(1-methylcyclohexanecarbonyl)oxymethyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-(1-sulfamoylazetidin-3-yl)sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 53356944
potassium (5S,6R)-3-[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 153319312
sodium (3R)-2-[(2S,3R)-4-[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl]sulfanyl-5-(2,2-dimethylpropanoyloxymethoxycarbonyl)-3-methyl-2,3-dihydro-1H-pyrrol-2-yl]-3-hydroxybutanoate
CID 171380572
2,2-dimethylpropanoyloxymethyl 3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-6-ylsulfanyl)-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 85041477
cyclopentyloxycarbonyloxymethyl (4R)-3-[1-(butanoyloxymethoxycarbonyl)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 10211883
(4R,5S,6S)-3-(1-cyclopentylazetidin-3-yl)sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 170261039

Frequently Asked Questions

What is the IUPAC name of (4-methylcyclohexanecarbonyl)oxymethyl (4R,5S,6S)-3-[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of (4-methylcyclohexanecarbonyl)oxymethyl (4R,5S,6S)-3-[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 11570133) is (4-methylcyclohexanecarbonyl)oxymethyl (4R,5S,6S)-3-[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for (4-methylcyclohexanecarbonyl)oxymethyl (4R,5S,6S)-3-[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for (4-methylcyclohexanecarbonyl)oxymethyl (4R,5S,6S)-3-[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is CC1CCC(C(=O)OCOC(=O)C2=C(SC3CN(C4=NCCS4)C3)[C@H](C)[C@@H]3[C@@H]([C@@H](C)O)C(=O)N23)CC1.
What is the InChIKey of (4-methylcyclohexanecarbonyl)oxymethyl (4R,5S,6S)-3-[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is AIGKNUXVIHJDLF-ADVNEMOISA-N. The full InChI is InChI=1S/C25H35N3O6S2/c1-13-4-6-16(7-5-13)23(31)33-12-34-24(32)20-21(14(2)19-18(15(3)29)22(30)28(19)20)36-17-10-27(11-17)25-26-8-9-35-25/h13-19,29H,4-12H2,1-3H3/t13?,14-,15-,16?,18-,19-/m1/s1.
What are the key properties of (4-methylcyclohexanecarbonyl)oxymethyl (4R,5S,6S)-3-[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
(4-methylcyclohexanecarbonyl)oxymethyl (4R,5S,6S)-3-[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 537.70 g/mol, XLogP of 2.45, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylcyclohexanecarbonyl)oxymethyl (4R,5S,6S)-3-[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 11570133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).