(2S,5R,6R)-6-[[2-(5-ethyltetrazol-1-yl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C13H18N6O4S — CID 91864436

IUPAC(2S,5R,6R)-6-[[2-(5-ethyltetrazol-1-yl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCCc1nnnn1CC(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O
InChIInChI=1S/C13H18N6O4S/c1-4-6-15-16-17-18(6)5-7(20)14-8-10(21)19-9(12(22)23)13(2,3)24-11(8)19/h8-9,11H,4-5H2,1-3H3,(H,14,20)(H,22,23)/t8-,9+,11-/m1/s1
InChIKeyCYCMRBLLDJQMRI-WCABBAIRSA-N
MW354.39 g/mol
LogP-1.13
Rot. Bonds5

About (2S,5R,6R)-6-[[2-(5-ethyltetrazol-1-yl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,5R,6R)-6-[[2-(5-ethyltetrazol-1-yl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 91864436) has the molecular formula C13H18N6O4S and a molecular weight of 354.39 g/mol. Its IUPAC name is (2S,5R,6R)-6-[[2-(5-ethyltetrazol-1-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-(5-ethyltetrazol-1-yl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID91864436
Molecular FormulaC13H18N6O4S
Molecular Weight354.39 g/mol
Exact Mass354.11
IUPAC Name(2S,5R,6R)-6-[[2-(5-ethyltetrazol-1-yl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCCc1nnnn1CC(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O
InChIInChI=1S/C13H18N6O4S/c1-4-6-15-16-17-18(6)5-7(20)14-8-10(21)19-9(12(22)23)13(2,3)24-11(8)19/h8-9,11H,4-5H2,1-3H3,(H,14,20)(H,22,23)/t8-,9+,11-/m1/s1
InChIKeyCYCMRBLLDJQMRI-WCABBAIRSA-N
XLogP-1.13
TPSA130.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.39
LogP ≤ 5-1.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S,5R,6R)-6-[[2-(5-ethyltetrazol-1-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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Frequently Asked Questions

What is the IUPAC name of (2S,5R,6R)-6-[[2-(5-ethyltetrazol-1-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-(5-ethyltetrazol-1-yl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 91864436) is (2S,5R,6R)-6-[[2-(5-ethyltetrazol-1-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-(5-ethyltetrazol-1-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-(5-ethyltetrazol-1-yl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CCc1nnnn1CC(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O.
What is the InChIKey of (2S,5R,6R)-6-[[2-(5-ethyltetrazol-1-yl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is CYCMRBLLDJQMRI-WCABBAIRSA-N. The full InChI is InChI=1S/C13H18N6O4S/c1-4-6-15-16-17-18(6)5-7(20)14-8-10(21)19-9(12(22)23)13(2,3)24-11(8)19/h8-9,11H,4-5H2,1-3H3,(H,14,20)(H,22,23)/t8-,9+,11-/m1/s1.
What are the key properties of (2S,5R,6R)-6-[[2-(5-ethyltetrazol-1-yl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2S,5R,6R)-6-[[2-(5-ethyltetrazol-1-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 -1.13, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,6R)-6-[[2-(5-ethyltetrazol-1-yl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 91864436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).