sodium;2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(methylcarbamoyl)thiophen-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(methylcarbamoyl)thiophen-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C36H41N4NaO12S2 — CID 158490856

IUPACsodium;2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(methylcarbamoyl)thiophen-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(methylcarbamoyl)thiophen-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCNC(=O)c1csc(C2=C(C(=O)OCOC(=O)C(C)(C)C)N3C(=O)[C@H]([C@@H](C)O)[C@H]3C2)c1.CNC(=O)c1csc(C2=C(C(=O)[O-])N3C(=O)[C@H]([C@@H](C)O)[C@H]3C2)c1.[Na+]
InChIInChI=1S/C21H26N2O7S.C15H16N2O5S.Na/c1-10(24)15-13-7-12(14-6-11(8-31-14)17(25)22-5)16(23(13)18(15)26)19(27)29-9-30-20(28)21(2,3)4;1-6(18)11-9-4-8(12(15(21)22)17(9)14(11)20)10-3-7(5-23-10)13(19)16-2;/h6,8,10,13,15,24H,7,9H2,1-5H3,(H,22,25);3,5-6,9,11,18H,4H2,1-2H3,(H,16,19)(H,21,22);/q;;+1/p-1/t10-,13-,15-;6-,9-,11-;/m11./s1
InChIKeyHIRGENYUHORMKY-AURKKHPRSA-M
MW808.86 g/mol
LogP-2.30
Rot. Bonds10

About sodium;2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(methylcarbamoyl)thiophen-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(methylcarbamoyl)thiophen-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

sodium;2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(methylcarbamoyl)thiophen-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(methylcarbamoyl)thiophen-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 158490856) has the molecular formula C36H41N4NaO12S2 and a molecular weight of 808.86 g/mol. Its IUPAC name is sodium;2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(methylcarbamoyl)thiophen-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(methylcarbamoyl)thiophen-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Namesodium;2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(methylcarbamoyl)thiophen-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(methylcarbamoyl)thiophen-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID158490856
Molecular FormulaC36H41N4NaO12S2
Molecular Weight808.86 g/mol
Exact Mass808.21
IUPAC Namesodium;2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(methylcarbamoyl)thiophen-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(methylcarbamoyl)thiophen-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCNC(=O)c1csc(C2=C(C(=O)OCOC(=O)C(C)(C)C)N3C(=O)[C@H]([C@@H](C)O)[C@H]3C2)c1.CNC(=O)c1csc(C2=C(C(=O)[O-])N3C(=O)[C@H]([C@@H](C)O)[C@H]3C2)c1.[Na+]
InChIInChI=1S/C21H26N2O7S.C15H16N2O5S.Na/c1-10(24)15-13-7-12(14-6-11(8-31-14)17(25)22-5)16(23(13)18(15)26)19(27)29-9-30-20(28)21(2,3)4;1-6(18)11-9-4-8(12(15(21)22)17(9)14(11)20)10-3-7(5-23-10)13(19)16-2;/h6,8,10,13,15,24H,7,9H2,1-5H3,(H,22,25);3,5-6,9,11,18H,4H2,1-2H3,(H,16,19)(H,21,22);/q;;+1/p-1/t10-,13-,15-;6-,9-,11-;/m11./s1
InChIKeyHIRGENYUHORMKY-AURKKHPRSA-M
XLogP-2.30
TPSA232.01 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.86
LogP ≤ 5-2.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze sodium;2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(methylcarbamoyl)thiophen-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(methylcarbamoyl)thiophen-2-yl]-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 (5R,6S)-3-(4-carbamoylthiophen-2-yl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 58714252
2,2-dimethylpropanoyloxymethyl 3-[4-(dimethylcarbamoyl)thiophen-2-yl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 21059726
sodium;2,2-dimethylpropanoyloxymethyl (5R,6S)-3-[4-(ethylcarbamoyl)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;(5R,6S)-3-[4-(ethylcarbamoyl)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 159244516
2,2-dimethylpropanoyloxymethyl 6-(1-hydroxyethyl)-3-[5-(methylcarbamothioyl)thiophen-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 21059736
sodium;2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-[(pyridine-3-carbonylamino)methyl]phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-[(pyridine-3-carbonylamino)methyl]phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 158131805
2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(2-hydroxyphenyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 18451722
2,2-dimethylpropanoyloxymethyl 6-[(1R)-1-hydroxyethyl]-3-[4-(methylcarbamothioyl)phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 10276345
2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[3-[2-(methylamino)-2-oxoethyl]phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 58844562
2,2-dimethylpropanoyloxymethyl (5R,6S)-3-[5-(carbamoyloxymethyl)thiophen-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 58844704
sodium;2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 158636755
2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-[(thiophene-2-carbonylamino)methyl]phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 58844460
2,2-dimethylpropanoyloxymethyl (5R,6S)-3-[3-(1-aminoethylideneamino)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 58844465

Frequently Asked Questions

What is the IUPAC name of sodium;2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(methylcarbamoyl)thiophen-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(methylcarbamoyl)thiophen-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of sodium;2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(methylcarbamoyl)thiophen-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(methylcarbamoyl)thiophen-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 158490856) is sodium;2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(methylcarbamoyl)thiophen-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(methylcarbamoyl)thiophen-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for sodium;2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(methylcarbamoyl)thiophen-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(methylcarbamoyl)thiophen-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for sodium;2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(methylcarbamoyl)thiophen-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(methylcarbamoyl)thiophen-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is CNC(=O)c1csc(C2=C(C(=O)OCOC(=O)C(C)(C)C)N3C(=O)[C@H]([C@@H](C)O)[C@H]3C2)c1.CNC(=O)c1csc(C2=C(C(=O)[O-])N3C(=O)[C@H]([C@@H](C)O)[C@H]3C2)c1.[Na+].
What is the InChIKey of sodium;2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(methylcarbamoyl)thiophen-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(methylcarbamoyl)thiophen-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is HIRGENYUHORMKY-AURKKHPRSA-M. The full InChI is InChI=1S/C21H26N2O7S.C15H16N2O5S.Na/c1-10(24)15-13-7-12(14-6-11(8-31-14)17(25)22-5)16(23(13)18(15)26)19(27)29-9-30-20(28)21(2,3)4;1-6(18)11-9-4-8(12(15(21)22)17(9)14(11)20)10-3-7(5-23-10)13(19)16-2;/h6,8,10,13,15,24H,7,9H2,1-5H3,(H,22,25);3,5-6,9,11,18H,4H2,1-2H3,(H,16,19)(H,21,22);/q;;+1/p-1/t10-,13-,15-;6-,9-,11-;/m11./s1.
What are the key properties of sodium;2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(methylcarbamoyl)thiophen-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(methylcarbamoyl)thiophen-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
sodium;2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(methylcarbamoyl)thiophen-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(methylcarbamoyl)thiophen-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 808.86 g/mol, XLogP of -2.30, 10 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(methylcarbamoyl)thiophen-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(methylcarbamoyl)thiophen-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 158490856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).