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

C17H26N3NaO5S — CID 23663065

IUPACsodium (2S,5R,6R)-6-[(1S)-1-hydroxy-2-[methyl-(1-methylpiperidin-4-yl)amino]-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCN1CCC(N(C)C(=O)[C@@H](O)[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)[O-])CC1.[Na+]
InChIInChI=1S/C17H27N3O5S.Na/c1-17(2)12(16(24)25)20-13(22)10(15(20)26-17)11(21)14(23)19(4)9-5-7-18(3)8-6-9;/h9-12,15,21H,5-8H2,1-4H3,(H,24,25);/q;+1/p-1/t10-,11+,12+,15-;/m1./s1
InChIKeyUENHTCUYUDRSFJ-PZMVXTJNSA-M
MW407.47 g/mol
LogP-4.67
Rot. Bonds4

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

sodium (2S,5R,6R)-6-[(1S)-1-hydroxy-2-[methyl-(1-methylpiperidin-4-yl)amino]-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 23663065) has the molecular formula C17H26N3NaO5S and a molecular weight of 407.47 g/mol. Its IUPAC name is sodium (2S,5R,6R)-6-[(1S)-1-hydroxy-2-[methyl-(1-methylpiperidin-4-yl)amino]-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)-1-hydroxy-2-[methyl-(1-methylpiperidin-4-yl)amino]-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID23663065
Molecular FormulaC17H26N3NaO5S
Molecular Weight407.47 g/mol
Exact Mass407.15
IUPAC Namesodium (2S,5R,6R)-6-[(1S)-1-hydroxy-2-[methyl-(1-methylpiperidin-4-yl)amino]-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCN1CCC(N(C)C(=O)[C@@H](O)[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)[O-])CC1.[Na+]
InChIInChI=1S/C17H27N3O5S.Na/c1-17(2)12(16(24)25)20-13(22)10(15(20)26-17)11(21)14(23)19(4)9-5-7-18(3)8-6-9;/h9-12,15,21H,5-8H2,1-4H3,(H,24,25);/q;+1/p-1/t10-,11+,12+,15-;/m1./s1
InChIKeyUENHTCUYUDRSFJ-PZMVXTJNSA-M
XLogP-4.67
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 5-4.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze sodium (2S,5R,6R)-6-[(1S)-1-hydroxy-2-[methyl-(1-methylpiperidin-4-yl)amino]-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)-1-hydroxy-2-[methyl-(1-methylpiperidin-4-yl)amino]-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)-1-hydroxy-2-[methyl-(1-methylpiperidin-4-yl)amino]-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 23663065) is sodium (2S,5R,6R)-6-[(1S)-1-hydroxy-2-[methyl-(1-methylpiperidin-4-yl)amino]-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)-1-hydroxy-2-[methyl-(1-methylpiperidin-4-yl)amino]-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)-1-hydroxy-2-[methyl-(1-methylpiperidin-4-yl)amino]-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CN1CCC(N(C)C(=O)[C@@H](O)[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)[O-])CC1.[Na+].
What is the InChIKey of sodium (2S,5R,6R)-6-[(1S)-1-hydroxy-2-[methyl-(1-methylpiperidin-4-yl)amino]-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is UENHTCUYUDRSFJ-PZMVXTJNSA-M. The full InChI is InChI=1S/C17H27N3O5S.Na/c1-17(2)12(16(24)25)20-13(22)10(15(20)26-17)11(21)14(23)19(4)9-5-7-18(3)8-6-9;/h9-12,15,21H,5-8H2,1-4H3,(H,24,25);/q;+1/p-1/t10-,11+,12+,15-;/m1./s1.
What are the key properties of sodium (2S,5R,6R)-6-[(1S)-1-hydroxy-2-[methyl-(1-methylpiperidin-4-yl)amino]-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
sodium (2S,5R,6R)-6-[(1S)-1-hydroxy-2-[methyl-(1-methylpiperidin-4-yl)amino]-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 407.47 g/mol, XLogP of -4.67, 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)-1-hydroxy-2-[methyl-(1-methylpiperidin-4-yl)amino]-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 23663065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).