2,2-dimethylpropanoyloxymethyl (2S,5R,6R)-6-[(1S)-1-hydroxy-2-(1-methylpyrrol-2-yl)-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C21H28N2O7S — CID 70347815

IUPAC2,2-dimethylpropanoyloxymethyl (2S,5R,6R)-6-[(1S)-1-hydroxy-2-(1-methylpyrrol-2-yl)-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCn1cccc1C(=O)[C@@H](O)[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)OCOC(=O)C(C)(C)C
InChIInChI=1S/C21H28N2O7S/c1-20(2,3)19(28)30-10-29-18(27)15-21(4,5)31-17-12(16(26)23(15)17)14(25)13(24)11-8-7-9-22(11)6/h7-9,12,14-15,17,25H,10H2,1-6H3/t12-,14+,15+,17-/m1/s1
InChIKeyMAALBYBAAQFAKH-VWNJHIHFSA-N
MW452.53 g/mol
LogP1.34
Rot. Bonds6

About 2,2-dimethylpropanoyloxymethyl (2S,5R,6R)-6-[(1S)-1-hydroxy-2-(1-methylpyrrol-2-yl)-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

2,2-dimethylpropanoyloxymethyl (2S,5R,6R)-6-[(1S)-1-hydroxy-2-(1-methylpyrrol-2-yl)-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 70347815) has the molecular formula C21H28N2O7S and a molecular weight of 452.53 g/mol. Its IUPAC name is 2,2-dimethylpropanoyloxymethyl (2S,5R,6R)-6-[(1S)-1-hydroxy-2-(1-methylpyrrol-2-yl)-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Name2,2-dimethylpropanoyloxymethyl (2S,5R,6R)-6-[(1S)-1-hydroxy-2-(1-methylpyrrol-2-yl)-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID70347815
Molecular FormulaC21H28N2O7S
Molecular Weight452.53 g/mol
Exact Mass452.16
IUPAC Name2,2-dimethylpropanoyloxymethyl (2S,5R,6R)-6-[(1S)-1-hydroxy-2-(1-methylpyrrol-2-yl)-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCn1cccc1C(=O)[C@@H](O)[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)OCOC(=O)C(C)(C)C
InChIInChI=1S/C21H28N2O7S/c1-20(2,3)19(28)30-10-29-18(27)15-21(4,5)31-17-12(16(26)23(15)17)14(25)13(24)11-8-7-9-22(11)6/h7-9,12,14-15,17,25H,10H2,1-6H3/t12-,14+,15+,17-/m1/s1
InChIKeyMAALBYBAAQFAKH-VWNJHIHFSA-N
XLogP1.34
TPSA115.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 (2S,5R,6R)-6-[(1S)-1-hydroxy-2-(1-methylpyrrol-2-yl)-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of 2,2-dimethylpropanoyloxymethyl (2S,5R,6R)-6-[(1S)-1-hydroxy-2-(1-methylpyrrol-2-yl)-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 70347815) is 2,2-dimethylpropanoyloxymethyl (2S,5R,6R)-6-[(1S)-1-hydroxy-2-(1-methylpyrrol-2-yl)-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for 2,2-dimethylpropanoyloxymethyl (2S,5R,6R)-6-[(1S)-1-hydroxy-2-(1-methylpyrrol-2-yl)-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for 2,2-dimethylpropanoyloxymethyl (2S,5R,6R)-6-[(1S)-1-hydroxy-2-(1-methylpyrrol-2-yl)-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is Cn1cccc1C(=O)[C@@H](O)[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)OCOC(=O)C(C)(C)C.
What is the InChIKey of 2,2-dimethylpropanoyloxymethyl (2S,5R,6R)-6-[(1S)-1-hydroxy-2-(1-methylpyrrol-2-yl)-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is MAALBYBAAQFAKH-VWNJHIHFSA-N. The full InChI is InChI=1S/C21H28N2O7S/c1-20(2,3)19(28)30-10-29-18(27)15-21(4,5)31-17-12(16(26)23(15)17)14(25)13(24)11-8-7-9-22(11)6/h7-9,12,14-15,17,25H,10H2,1-6H3/t12-,14+,15+,17-/m1/s1.
What are the key properties of 2,2-dimethylpropanoyloxymethyl (2S,5R,6R)-6-[(1S)-1-hydroxy-2-(1-methylpyrrol-2-yl)-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
2,2-dimethylpropanoyloxymethyl (2S,5R,6R)-6-[(1S)-1-hydroxy-2-(1-methylpyrrol-2-yl)-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 452.53 g/mol, XLogP of 1.34, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropanoyloxymethyl (2S,5R,6R)-6-[(1S)-1-hydroxy-2-(1-methylpyrrol-2-yl)-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 70347815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).