sodium;(3S,6R,10R)-4-[2-(2-amino-2-oxoethyl)sulfanylacetyl]-8-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride

C17H20N5NaO5S3 — CID 173347895

IUPACsodium;(3S,6R,10R)-4-[2-(2-amino-2-oxoethyl)sulfanylacetyl]-8-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride
SMILESCc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H]4[C@H]3[C@H](C2)CN4C(=O)CSCC(N)=O)s1.[H-].[Na+]
InChIInChI=1S/C17H19N5O5S3.Na.H/c1-7-19-20-17(30-7)29-4-9-2-8-3-21(11(24)6-28-5-10(18)23)14-12(8)22(15(14)25)13(9)16(26)27;;/h8,12,14H,2-6H2,1H3,(H2,18,23)(H,26,27);;/q;+1;-1/t8-,12-,14+;;/m1../s1
InChIKeyFJHWWFHSDGSTAY-GOVJUOMSSA-N
MW493.57 g/mol
LogP-2.95
Rot. Bonds8

About sodium;(3S,6R,10R)-4-[2-(2-amino-2-oxoethyl)sulfanylacetyl]-8-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride

sodium;(3S,6R,10R)-4-[2-(2-amino-2-oxoethyl)sulfanylacetyl]-8-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride (PubChem CID 173347895) has the molecular formula C17H20N5NaO5S3 and a molecular weight of 493.57 g/mol. Its IUPAC name is sodium;(3S,6R,10R)-4-[2-(2-amino-2-oxoethyl)sulfanylacetyl]-8-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride.

Molecular Properties

Compound Namesodium;(3S,6R,10R)-4-[2-(2-amino-2-oxoethyl)sulfanylacetyl]-8-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride
PubChem CID173347895
Molecular FormulaC17H20N5NaO5S3
Molecular Weight493.57 g/mol
Exact Mass493.05
IUPAC Namesodium;(3S,6R,10R)-4-[2-(2-amino-2-oxoethyl)sulfanylacetyl]-8-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride
SMILESCc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H]4[C@H]3[C@H](C2)CN4C(=O)CSCC(N)=O)s1.[H-].[Na+]
InChIInChI=1S/C17H19N5O5S3.Na.H/c1-7-19-20-17(30-7)29-4-9-2-8-3-21(11(24)6-28-5-10(18)23)14-12(8)22(15(14)25)13(9)16(26)27;;/h8,12,14H,2-6H2,1H3,(H2,18,23)(H,26,27);;/q;+1;-1/t8-,12-,14+;;/m1../s1
InChIKeyFJHWWFHSDGSTAY-GOVJUOMSSA-N
XLogP-2.95
TPSA146.79 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.57
LogP ≤ 5-2.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze sodium;(3S,6R,10R)-4-[2-(2-amino-2-oxoethyl)sulfanylacetyl]-8-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;(3S,6R,10R)-4-[2-(2-amino-2-oxoethyl)sulfanylacetyl]-8-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride?
The IUPAC name of sodium;(3S,6R,10R)-4-[2-(2-amino-2-oxoethyl)sulfanylacetyl]-8-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride (CID 173347895) is sodium;(3S,6R,10R)-4-[2-(2-amino-2-oxoethyl)sulfanylacetyl]-8-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride.
What is the SMILES notation for sodium;(3S,6R,10R)-4-[2-(2-amino-2-oxoethyl)sulfanylacetyl]-8-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride?
The canonical SMILES for sodium;(3S,6R,10R)-4-[2-(2-amino-2-oxoethyl)sulfanylacetyl]-8-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride is Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H]4[C@H]3[C@H](C2)CN4C(=O)CSCC(N)=O)s1.[H-].[Na+].
What is the InChIKey of sodium;(3S,6R,10R)-4-[2-(2-amino-2-oxoethyl)sulfanylacetyl]-8-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride?
The InChIKey is FJHWWFHSDGSTAY-GOVJUOMSSA-N. The full InChI is InChI=1S/C17H19N5O5S3.Na.H/c1-7-19-20-17(30-7)29-4-9-2-8-3-21(11(24)6-28-5-10(18)23)14-12(8)22(15(14)25)13(9)16(26)27;;/h8,12,14H,2-6H2,1H3,(H2,18,23)(H,26,27);;/q;+1;-1/t8-,12-,14+;;/m1../s1.
What are the key properties of sodium;(3S,6R,10R)-4-[2-(2-amino-2-oxoethyl)sulfanylacetyl]-8-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride?
sodium;(3S,6R,10R)-4-[2-(2-amino-2-oxoethyl)sulfanylacetyl]-8-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride has a molecular weight of 493.57 g/mol, XLogP of -2.95, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;(3S,6R,10R)-4-[2-(2-amino-2-oxoethyl)sulfanylacetyl]-8-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride is sourced from PubChem (CID 173347895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).