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

C15H20N3NaO6S — CID 23662933

IUPACsodium (2S,5R,6R)-6-[(1S)-2-(4-formylpiperazin-1-yl)-1-hydroxy-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC1(C)S[C@@H]2[C@H]([C@H](O)C(=O)N3CCN(C=O)CC3)C(=O)N2[C@H]1C(=O)[O-].[Na+]
InChIInChI=1S/C15H21N3O6S.Na/c1-15(2)10(14(23)24)18-11(21)8(13(18)25-15)9(20)12(22)17-5-3-16(7-19)4-6-17;/h7-10,13,20H,3-6H2,1-2H3,(H,23,24);/q;+1/p-1/t8-,9+,10+,13-;/m1./s1
InChIKeyUEGNYBKMROFLDQ-RYDWJCDWSA-M
MW393.40 g/mol
LogP-5.92
Rot. Bonds4

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

sodium (2S,5R,6R)-6-[(1S)-2-(4-formylpiperazin-1-yl)-1-hydroxy-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 23662933) has the molecular formula C15H20N3NaO6S and a molecular weight of 393.40 g/mol. Its IUPAC name is sodium (2S,5R,6R)-6-[(1S)-2-(4-formylpiperazin-1-yl)-1-hydroxy-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-[(1S)-2-(4-formylpiperazin-1-yl)-1-hydroxy-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID23662933
Molecular FormulaC15H20N3NaO6S
Molecular Weight393.40 g/mol
Exact Mass393.10
IUPAC Namesodium (2S,5R,6R)-6-[(1S)-2-(4-formylpiperazin-1-yl)-1-hydroxy-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC1(C)S[C@@H]2[C@H]([C@H](O)C(=O)N3CCN(C=O)CC3)C(=O)N2[C@H]1C(=O)[O-].[Na+]
InChIInChI=1S/C15H21N3O6S.Na/c1-15(2)10(14(23)24)18-11(21)8(13(18)25-15)9(20)12(22)17-5-3-16(7-19)4-6-17;/h7-10,13,20H,3-6H2,1-2H3,(H,23,24);/q;+1/p-1/t8-,9+,10+,13-;/m1./s1
InChIKeyUEGNYBKMROFLDQ-RYDWJCDWSA-M
XLogP-5.92
TPSA121.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 5-5.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze sodium (2S,5R,6R)-6-[(1S)-2-(4-formylpiperazin-1-yl)-1-hydroxy-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-[(1S)-2-(4-formylpiperazin-1-yl)-1-hydroxy-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-[(1S)-2-(4-formylpiperazin-1-yl)-1-hydroxy-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 23662933) is sodium (2S,5R,6R)-6-[(1S)-2-(4-formylpiperazin-1-yl)-1-hydroxy-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-[(1S)-2-(4-formylpiperazin-1-yl)-1-hydroxy-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-[(1S)-2-(4-formylpiperazin-1-yl)-1-hydroxy-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC1(C)S[C@@H]2[C@H]([C@H](O)C(=O)N3CCN(C=O)CC3)C(=O)N2[C@H]1C(=O)[O-].[Na+].
What is the InChIKey of sodium (2S,5R,6R)-6-[(1S)-2-(4-formylpiperazin-1-yl)-1-hydroxy-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is UEGNYBKMROFLDQ-RYDWJCDWSA-M. The full InChI is InChI=1S/C15H21N3O6S.Na/c1-15(2)10(14(23)24)18-11(21)8(13(18)25-15)9(20)12(22)17-5-3-16(7-19)4-6-17;/h7-10,13,20H,3-6H2,1-2H3,(H,23,24);/q;+1/p-1/t8-,9+,10+,13-;/m1./s1.
What are the key properties of sodium (2S,5R,6R)-6-[(1S)-2-(4-formylpiperazin-1-yl)-1-hydroxy-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
sodium (2S,5R,6R)-6-[(1S)-2-(4-formylpiperazin-1-yl)-1-hydroxy-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 393.40 g/mol, XLogP of -5.92, 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-[(1S)-2-(4-formylpiperazin-1-yl)-1-hydroxy-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 23662933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).