sodium (2S,5R,6R)-6-[[2-(3-benzyl-1,2,4-oxadiazol-5-yl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C19H19N4NaO5S — CID 23675206

IUPACsodium (2S,5R,6R)-6-[[2-(3-benzyl-1,2,4-oxadiazol-5-yl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC1(C)S[C@@H]2[C@H](NC(=O)Cc3nc(Cc4ccccc4)no3)C(=O)N2[C@H]1C(=O)[O-].[Na+]
InChIInChI=1S/C19H20N4O5S.Na/c1-19(2)15(18(26)27)23-16(25)14(17(23)29-19)21-12(24)9-13-20-11(22-28-13)8-10-6-4-3-5-7-10;/h3-7,14-15,17H,8-9H2,1-2H3,(H,21,24)(H,26,27);/q;+1/p-1/t14-,15+,17-;/m1./s1
InChIKeyNLKYDBUBMKGQGD-WKLLBTDKSA-M
MW438.44 g/mol
LogP-3.50
Rot. Bonds6

About sodium (2S,5R,6R)-6-[[2-(3-benzyl-1,2,4-oxadiazol-5-yl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

sodium (2S,5R,6R)-6-[[2-(3-benzyl-1,2,4-oxadiazol-5-yl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 23675206) has the molecular formula C19H19N4NaO5S and a molecular weight of 438.44 g/mol. Its IUPAC name is sodium (2S,5R,6R)-6-[[2-(3-benzyl-1,2,4-oxadiazol-5-yl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Namesodium (2S,5R,6R)-6-[[2-(3-benzyl-1,2,4-oxadiazol-5-yl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID23675206
Molecular FormulaC19H19N4NaO5S
Molecular Weight438.44 g/mol
Exact Mass438.10
IUPAC Namesodium (2S,5R,6R)-6-[[2-(3-benzyl-1,2,4-oxadiazol-5-yl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC1(C)S[C@@H]2[C@H](NC(=O)Cc3nc(Cc4ccccc4)no3)C(=O)N2[C@H]1C(=O)[O-].[Na+]
InChIInChI=1S/C19H20N4O5S.Na/c1-19(2)15(18(26)27)23-16(25)14(17(23)29-19)21-12(24)9-13-20-11(22-28-13)8-10-6-4-3-5-7-10;/h3-7,14-15,17H,8-9H2,1-2H3,(H,21,24)(H,26,27);/q;+1/p-1/t14-,15+,17-;/m1./s1
InChIKeyNLKYDBUBMKGQGD-WKLLBTDKSA-M
XLogP-3.50
TPSA128.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.44
LogP ≤ 5-3.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze sodium (2S,5R,6R)-6-[[2-(3-benzyl-1,2,4-oxadiazol-5-yl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(2S,5R,6R)-6-[[2-(3-ethyl-1,2,4-oxadiazol-5-yl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 54536064
methyl (2S,5R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70367326
(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid azide
CID 86736687
(2R,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 7048743
potassium (5S)-7-oxo-6-[(2-phenylacetyl)amino]spiro[4-thia-1-azabicyclo[3.2.0]heptane-3,1'-cyclopentane]-2-carboxylate
CID 23675162
N-[(6R)-2-iodo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenylacetamide
CID 134260107
chloromethyl (2S,5R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 13277548
sodium 3-methyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 23716678
3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-N-propyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide
CID 13241760
sodium (2S,5R,6R)-3,3-dimethyl-6-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 23667631
sodium;(2S,5S,6R)-3,3-dimethyl-6-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;hydrate
CID 126968543
(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-pyridin-3-ylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 54333091

Frequently Asked Questions

What is the IUPAC name of sodium (2S,5R,6R)-6-[[2-(3-benzyl-1,2,4-oxadiazol-5-yl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of sodium (2S,5R,6R)-6-[[2-(3-benzyl-1,2,4-oxadiazol-5-yl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 23675206) is sodium (2S,5R,6R)-6-[[2-(3-benzyl-1,2,4-oxadiazol-5-yl)acetyl]amino]-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-[[2-(3-benzyl-1,2,4-oxadiazol-5-yl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for sodium (2S,5R,6R)-6-[[2-(3-benzyl-1,2,4-oxadiazol-5-yl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC1(C)S[C@@H]2[C@H](NC(=O)Cc3nc(Cc4ccccc4)no3)C(=O)N2[C@H]1C(=O)[O-].[Na+].
What is the InChIKey of sodium (2S,5R,6R)-6-[[2-(3-benzyl-1,2,4-oxadiazol-5-yl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is NLKYDBUBMKGQGD-WKLLBTDKSA-M. The full InChI is InChI=1S/C19H20N4O5S.Na/c1-19(2)15(18(26)27)23-16(25)14(17(23)29-19)21-12(24)9-13-20-11(22-28-13)8-10-6-4-3-5-7-10;/h3-7,14-15,17H,8-9H2,1-2H3,(H,21,24)(H,26,27);/q;+1/p-1/t14-,15+,17-;/m1./s1.
What are the key properties of sodium (2S,5R,6R)-6-[[2-(3-benzyl-1,2,4-oxadiazol-5-yl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
sodium (2S,5R,6R)-6-[[2-(3-benzyl-1,2,4-oxadiazol-5-yl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 438.44 g/mol, XLogP of -3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2S,5R,6R)-6-[[2-(3-benzyl-1,2,4-oxadiazol-5-yl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 23675206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).