(2S,5R,6R)-6-[(1S)-2-[(2S)-2-(dimethylcarbamoyl)pyrrolidin-1-yl]-1-hydroxy-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C17H25N3O6S — CID 15117502

IUPAC(2S,5R,6R)-6-[(1S)-2-[(2S)-2-(dimethylcarbamoyl)pyrrolidin-1-yl]-1-hydroxy-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCN(C)C(=O)[C@@H]1CCCN1C(=O)[C@@H](O)[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O
InChIInChI=1S/C17H25N3O6S/c1-17(2)11(16(25)26)20-13(23)9(15(20)27-17)10(21)14(24)19-7-5-6-8(19)12(22)18(3)4/h8-11,15,21H,5-7H2,1-4H3,(H,25,26)/t8-,9+,10-,11-,15+/m0/s1
InChIKeyXVWQAAVUCIYIRW-XVRCYRPSSA-N
MW399.47 g/mol
LogP-0.81
Rot. Bonds4

About (2S,5R,6R)-6-[(1S)-2-[(2S)-2-(dimethylcarbamoyl)pyrrolidin-1-yl]-1-hydroxy-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,5R,6R)-6-[(1S)-2-[(2S)-2-(dimethylcarbamoyl)pyrrolidin-1-yl]-1-hydroxy-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 15117502) has the molecular formula C17H25N3O6S and a molecular weight of 399.47 g/mol. Its IUPAC name is (2S,5R,6R)-6-[(1S)-2-[(2S)-2-(dimethylcarbamoyl)pyrrolidin-1-yl]-1-hydroxy-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R,6R)-6-[(1S)-2-[(2S)-2-(dimethylcarbamoyl)pyrrolidin-1-yl]-1-hydroxy-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID15117502
Molecular FormulaC17H25N3O6S
Molecular Weight399.47 g/mol
Exact Mass399.15
IUPAC Name(2S,5R,6R)-6-[(1S)-2-[(2S)-2-(dimethylcarbamoyl)pyrrolidin-1-yl]-1-hydroxy-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCN(C)C(=O)[C@@H]1CCCN1C(=O)[C@@H](O)[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O
InChIInChI=1S/C17H25N3O6S/c1-17(2)11(16(25)26)20-13(23)9(15(20)27-17)10(21)14(24)19-7-5-6-8(19)12(22)18(3)4/h8-11,15,21H,5-7H2,1-4H3,(H,25,26)/t8-,9+,10-,11-,15+/m0/s1
InChIKeyXVWQAAVUCIYIRW-XVRCYRPSSA-N
XLogP-0.81
TPSA118.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 5-0.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S,5R,6R)-6-[(1S)-2-[(2S)-2-(dimethylcarbamoyl)pyrrolidin-1-yl]-1-hydroxy-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,5R,6R)-6-[(1S)-2-[(2S)-2-(dimethylcarbamoyl)pyrrolidin-1-yl]-1-hydroxy-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (2S,5R,6R)-6-[(1S)-2-[(2S)-2-(dimethylcarbamoyl)pyrrolidin-1-yl]-1-hydroxy-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 15117502) is (2S,5R,6R)-6-[(1S)-2-[(2S)-2-(dimethylcarbamoyl)pyrrolidin-1-yl]-1-hydroxy-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (2S,5R,6R)-6-[(1S)-2-[(2S)-2-(dimethylcarbamoyl)pyrrolidin-1-yl]-1-hydroxy-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2S,5R,6R)-6-[(1S)-2-[(2S)-2-(dimethylcarbamoyl)pyrrolidin-1-yl]-1-hydroxy-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CN(C)C(=O)[C@@H]1CCCN1C(=O)[C@@H](O)[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O.
What is the InChIKey of (2S,5R,6R)-6-[(1S)-2-[(2S)-2-(dimethylcarbamoyl)pyrrolidin-1-yl]-1-hydroxy-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is XVWQAAVUCIYIRW-XVRCYRPSSA-N. The full InChI is InChI=1S/C17H25N3O6S/c1-17(2)11(16(25)26)20-13(23)9(15(20)27-17)10(21)14(24)19-7-5-6-8(19)12(22)18(3)4/h8-11,15,21H,5-7H2,1-4H3,(H,25,26)/t8-,9+,10-,11-,15+/m0/s1.
What are the key properties of (2S,5R,6R)-6-[(1S)-2-[(2S)-2-(dimethylcarbamoyl)pyrrolidin-1-yl]-1-hydroxy-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2S,5R,6R)-6-[(1S)-2-[(2S)-2-(dimethylcarbamoyl)pyrrolidin-1-yl]-1-hydroxy-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 399.47 g/mol, XLogP of -0.81, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,6R)-6-[(1S)-2-[(2S)-2-(dimethylcarbamoyl)pyrrolidin-1-yl]-1-hydroxy-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 15117502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).