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

C12H16N6O4S — CID 121003729

IUPAC(2S,5R,6R)-3,3-dimethyl-6-[[2-(5-methyltetrazol-1-yl)acetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCc1nnnn1CC(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O
InChIInChI=1S/C12H16N6O4S/c1-5-14-15-16-17(5)4-6(19)13-7-9(20)18-8(11(21)22)12(2,3)23-10(7)18/h7-8,10H,4H2,1-3H3,(H,13,19)(H,21,22)/t7-,8+,10-/m1/s1
InChIKeyYUIHGPABZODFPJ-KHQFGBGNSA-N
MW340.37 g/mol
LogP-1.39
Rot. Bonds4

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

(2S,5R,6R)-3,3-dimethyl-6-[[2-(5-methyltetrazol-1-yl)acetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 121003729) has the molecular formula C12H16N6O4S and a molecular weight of 340.37 g/mol. Its IUPAC name is (2S,5R,6R)-3,3-dimethyl-6-[[2-(5-methyltetrazol-1-yl)acetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R,6R)-3,3-dimethyl-6-[[2-(5-methyltetrazol-1-yl)acetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID121003729
Molecular FormulaC12H16N6O4S
Molecular Weight340.37 g/mol
Exact Mass340.10
IUPAC Name(2S,5R,6R)-3,3-dimethyl-6-[[2-(5-methyltetrazol-1-yl)acetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCc1nnnn1CC(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O
InChIInChI=1S/C12H16N6O4S/c1-5-14-15-16-17(5)4-6(19)13-7-9(20)18-8(11(21)22)12(2,3)23-10(7)18/h7-8,10H,4H2,1-3H3,(H,13,19)(H,21,22)/t7-,8+,10-/m1/s1
InChIKeyYUIHGPABZODFPJ-KHQFGBGNSA-N
XLogP-1.39
TPSA130.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.37
LogP ≤ 5-1.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S,5R,6R)-3,3-dimethyl-6-[[2-(5-methyltetrazol-1-yl)acetyl]amino]-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)-3,3-dimethyl-6-[[2-(5-methyltetrazol-1-yl)acetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (2S,5R,6R)-3,3-dimethyl-6-[[2-(5-methyltetrazol-1-yl)acetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 121003729) is (2S,5R,6R)-3,3-dimethyl-6-[[2-(5-methyltetrazol-1-yl)acetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (2S,5R,6R)-3,3-dimethyl-6-[[2-(5-methyltetrazol-1-yl)acetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2S,5R,6R)-3,3-dimethyl-6-[[2-(5-methyltetrazol-1-yl)acetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is Cc1nnnn1CC(=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)-3,3-dimethyl-6-[[2-(5-methyltetrazol-1-yl)acetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is YUIHGPABZODFPJ-KHQFGBGNSA-N. The full InChI is InChI=1S/C12H16N6O4S/c1-5-14-15-16-17(5)4-6(19)13-7-9(20)18-8(11(21)22)12(2,3)23-10(7)18/h7-8,10H,4H2,1-3H3,(H,13,19)(H,21,22)/t7-,8+,10-/m1/s1.
What are the key properties of (2S,5R,6R)-3,3-dimethyl-6-[[2-(5-methyltetrazol-1-yl)acetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2S,5R,6R)-3,3-dimethyl-6-[[2-(5-methyltetrazol-1-yl)acetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 340.37 g/mol, XLogP of -1.39, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,6R)-3,3-dimethyl-6-[[2-(5-methyltetrazol-1-yl)acetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 121003729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).