2,2-dimethylpropanoyloxymethyl (4S,5R,6S)-3-[7-(acetamidomethyl)imidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C24H30N4O7S — CID 23388040

IUPAC2,2-dimethylpropanoyloxymethyl (4S,5R,6S)-3-[7-(acetamidomethyl)imidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCC(=O)NCc1ncn2cc(C3=C(C(=O)OCOC(=O)C(C)(C)C)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)sc12
InChIInChI=1S/C24H30N4O7S/c1-11-16(15-8-27-9-26-14(21(27)36-15)7-25-13(3)30)19(28-18(11)17(12(2)29)20(28)31)22(32)34-10-35-23(33)24(4,5)6/h8-9,11-12,17-18,29H,7,10H2,1-6H3,(H,25,30)/t11-,12+,17+,18+/m0/s1
InChIKeyJSFQAUNPNIJTST-PCHOHSICSA-N
MW518.59 g/mol
LogP1.69
Rot. Bonds7

About 2,2-dimethylpropanoyloxymethyl (4S,5R,6S)-3-[7-(acetamidomethyl)imidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

2,2-dimethylpropanoyloxymethyl (4S,5R,6S)-3-[7-(acetamidomethyl)imidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 23388040) has the molecular formula C24H30N4O7S and a molecular weight of 518.59 g/mol. Its IUPAC name is 2,2-dimethylpropanoyloxymethyl (4S,5R,6S)-3-[7-(acetamidomethyl)imidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Name2,2-dimethylpropanoyloxymethyl (4S,5R,6S)-3-[7-(acetamidomethyl)imidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID23388040
Molecular FormulaC24H30N4O7S
Molecular Weight518.59 g/mol
Exact Mass518.18
IUPAC Name2,2-dimethylpropanoyloxymethyl (4S,5R,6S)-3-[7-(acetamidomethyl)imidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCC(=O)NCc1ncn2cc(C3=C(C(=O)OCOC(=O)C(C)(C)C)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)sc12
InChIInChI=1S/C24H30N4O7S/c1-11-16(15-8-27-9-26-14(21(27)36-15)7-25-13(3)30)19(28-18(11)17(12(2)29)20(28)31)22(32)34-10-35-23(33)24(4,5)6/h8-9,11-12,17-18,29H,7,10H2,1-6H3,(H,25,30)/t11-,12+,17+,18+/m0/s1
InChIKeyJSFQAUNPNIJTST-PCHOHSICSA-N
XLogP1.69
TPSA139.54 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.59
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropanoyloxymethyl (4S,5R,6S)-3-[7-(acetamidomethyl)imidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of 2,2-dimethylpropanoyloxymethyl (4S,5R,6S)-3-[7-(acetamidomethyl)imidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 23388040) is 2,2-dimethylpropanoyloxymethyl (4S,5R,6S)-3-[7-(acetamidomethyl)imidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for 2,2-dimethylpropanoyloxymethyl (4S,5R,6S)-3-[7-(acetamidomethyl)imidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for 2,2-dimethylpropanoyloxymethyl (4S,5R,6S)-3-[7-(acetamidomethyl)imidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is CC(=O)NCc1ncn2cc(C3=C(C(=O)OCOC(=O)C(C)(C)C)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)sc12.
What is the InChIKey of 2,2-dimethylpropanoyloxymethyl (4S,5R,6S)-3-[7-(acetamidomethyl)imidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is JSFQAUNPNIJTST-PCHOHSICSA-N. The full InChI is InChI=1S/C24H30N4O7S/c1-11-16(15-8-27-9-26-14(21(27)36-15)7-25-13(3)30)19(28-18(11)17(12(2)29)20(28)31)22(32)34-10-35-23(33)24(4,5)6/h8-9,11-12,17-18,29H,7,10H2,1-6H3,(H,25,30)/t11-,12+,17+,18+/m0/s1.
What are the key properties of 2,2-dimethylpropanoyloxymethyl (4S,5R,6S)-3-[7-(acetamidomethyl)imidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
2,2-dimethylpropanoyloxymethyl (4S,5R,6S)-3-[7-(acetamidomethyl)imidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 518.59 g/mol, XLogP of 1.69, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropanoyloxymethyl (4S,5R,6S)-3-[7-(acetamidomethyl)imidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 23388040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).