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

C15H17N2NaO5S — CID 70416272

IUPACsodium (2S,5R,6R)-6-[(1R)-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)[O-].[Na+]
InChIInChI=1S/C15H18N2O5S.Na/c1-15(2)11(14(21)22)17-12(20)8(13(17)23-15)10(19)9(18)7-5-4-6-16(7)3;/h4-6,8,10-11,13,19H,1-3H3,(H,21,22);/q;+1/p-1/t8-,10-,11+,13-;/m1./s1
InChIKeyJPDQFKQXGLJTSL-QEAZAHBASA-M
MW360.37 g/mol
LogP-4.00
Rot. Bonds4

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

sodium (2S,5R,6R)-6-[(1R)-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 70416272) has the molecular formula C15H17N2NaO5S and a molecular weight of 360.37 g/mol. Its IUPAC name is sodium (2S,5R,6R)-6-[(1R)-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 Namesodium (2S,5R,6R)-6-[(1R)-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 CID70416272
Molecular FormulaC15H17N2NaO5S
Molecular Weight360.37 g/mol
Exact Mass360.08
IUPAC Namesodium (2S,5R,6R)-6-[(1R)-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)[O-].[Na+]
InChIInChI=1S/C15H18N2O5S.Na/c1-15(2)11(14(21)22)17-12(20)8(13(17)23-15)10(19)9(18)7-5-4-6-16(7)3;/h4-6,8,10-11,13,19H,1-3H3,(H,21,22);/q;+1/p-1/t8-,10-,11+,13-;/m1./s1
InChIKeyJPDQFKQXGLJTSL-QEAZAHBASA-M
XLogP-4.00
TPSA102.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 5-4.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of sodium (2S,5R,6R)-6-[(1R)-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 sodium (2S,5R,6R)-6-[(1R)-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 70416272) is sodium (2S,5R,6R)-6-[(1R)-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 sodium (2S,5R,6R)-6-[(1R)-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 sodium (2S,5R,6R)-6-[(1R)-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)[O-].[Na+].
What is the InChIKey of sodium (2S,5R,6R)-6-[(1R)-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 JPDQFKQXGLJTSL-QEAZAHBASA-M. The full InChI is InChI=1S/C15H18N2O5S.Na/c1-15(2)11(14(21)22)17-12(20)8(13(17)23-15)10(19)9(18)7-5-4-6-16(7)3;/h4-6,8,10-11,13,19H,1-3H3,(H,21,22);/q;+1/p-1/t8-,10-,11+,13-;/m1./s1.
What are the key properties of sodium (2S,5R,6R)-6-[(1R)-1-hydroxy-2-(1-methylpyrrol-2-yl)-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
sodium (2S,5R,6R)-6-[(1R)-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 360.37 g/mol, XLogP of -4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2S,5R,6R)-6-[(1R)-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 70416272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).