(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

C14H18N4O5S — CID 54536064

IUPAC(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
SMILESCCc1noc(CC(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)n1
InChIInChI=1S/C14H18N4O5S/c1-4-6-15-8(23-17-6)5-7(19)16-9-11(20)18-10(13(21)22)14(2,3)24-12(9)18/h9-10,12H,4-5H2,1-3H3,(H,16,19)(H,21,22)/t9-,10+,12-/m1/s1
InChIKeyYZVZJBPPFLZZOL-JFGNBEQYSA-N
MW354.39 g/mol
LogP-0.19
Rot. Bonds5

About (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

(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 (PubChem CID 54536064) has the molecular formula C14H18N4O5S and a molecular weight of 354.39 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID54536064
Molecular FormulaC14H18N4O5S
Molecular Weight354.39 g/mol
Exact Mass354.10
IUPAC Name(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
SMILESCCc1noc(CC(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)n1
InChIInChI=1S/C14H18N4O5S/c1-4-6-15-8(23-17-6)5-7(19)16-9-11(20)18-10(13(21)22)14(2,3)24-12(9)18/h9-10,12H,4-5H2,1-3H3,(H,16,19)(H,21,22)/t9-,10+,12-/m1/s1
InChIKeyYZVZJBPPFLZZOL-JFGNBEQYSA-N
XLogP-0.19
TPSA125.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.39
LogP ≤ 5-0.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

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
3,3-dimethyl-7-oxo-6-[(2-triethylsilylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 23266708
(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
(2S,5R,6R)-3,3-dimethyl-6-[(2-naphthalen-1-ylacetyl)amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 108797426
(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
disodium;(5R)-6-[[2-(2-carboxythiophen-3-yl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;hydride
CID 173446636
(5S)-6-[[2-(3-carboxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70421999
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)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 59896310
(2R,5R,6R)-6-[[(2R)-2-ethoxypropanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 7281076
(2S,5R,6R)-6-[(5-amino-5-carboxypentanoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 10044005
(2S,5R)-3,3-dimethyl-7-oxo-6-(pentylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70577990

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCc1noc(CC(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)n1.
What is the InChIKey of (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?
The InChIKey is YZVZJBPPFLZZOL-JFGNBEQYSA-N. The full InChI is InChI=1S/C14H18N4O5S/c1-4-6-15-8(23-17-6)5-7(19)16-9-11(20)18-10(13(21)22)14(2,3)24-12(9)18/h9-10,12H,4-5H2,1-3H3,(H,16,19)(H,21,22)/t9-,10+,12-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 354.39 g/mol, XLogP of -0.19, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 54536064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).