(2S,4S,5R,6R)-3,3-dimethyl-4,7-dioxo-6-[[2-(tetrazol-1-yl)acetyl]amino]-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C11H14N6O5S — CID 56607729

IUPAC(2S,4S,5R,6R)-3,3-dimethyl-4,7-dioxo-6-[[2-(tetrazol-1-yl)acetyl]amino]-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)N2C(=O)[C@@H](NC(=O)Cn3cnnn3)[C@H]2[S@]1=O
InChIInChI=1S/C11H14N6O5S/c1-11(2)7(10(20)21)17-8(19)6(9(17)23(11)22)13-5(18)3-16-4-12-14-15-16/h4,6-7,9H,3H2,1-2H3,(H,13,18)(H,20,21)/t6-,7+,9-,23-/m1/s1
InChIKeyGOCBBHVGGUFCQS-ITSWYCCDSA-N
MW342.34 g/mol
LogP-2.68
Rot. Bonds4

About (2S,4S,5R,6R)-3,3-dimethyl-4,7-dioxo-6-[[2-(tetrazol-1-yl)acetyl]amino]-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,4S,5R,6R)-3,3-dimethyl-4,7-dioxo-6-[[2-(tetrazol-1-yl)acetyl]amino]-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 56607729) has the molecular formula C11H14N6O5S and a molecular weight of 342.34 g/mol. Its IUPAC name is (2S,4S,5R,6R)-3,3-dimethyl-4,7-dioxo-6-[[2-(tetrazol-1-yl)acetyl]amino]-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S,5R,6R)-3,3-dimethyl-4,7-dioxo-6-[[2-(tetrazol-1-yl)acetyl]amino]-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID56607729
Molecular FormulaC11H14N6O5S
Molecular Weight342.34 g/mol
Exact Mass342.07
IUPAC Name(2S,4S,5R,6R)-3,3-dimethyl-4,7-dioxo-6-[[2-(tetrazol-1-yl)acetyl]amino]-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)N2C(=O)[C@@H](NC(=O)Cn3cnnn3)[C@H]2[S@]1=O
InChIInChI=1S/C11H14N6O5S/c1-11(2)7(10(20)21)17-8(19)6(9(17)23(11)22)13-5(18)3-16-4-12-14-15-16/h4,6-7,9H,3H2,1-2H3,(H,13,18)(H,20,21)/t6-,7+,9-,23-/m1/s1
InChIKeyGOCBBHVGGUFCQS-ITSWYCCDSA-N
XLogP-2.68
TPSA147.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.34
LogP ≤ 5-2.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S,4S,5R,6R)-3,3-dimethyl-4,7-dioxo-6-[[2-(tetrazol-1-yl)acetyl]amino]-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid with MolForge

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Related Compounds

2,2,2-trichloroethyl (5R)-3,3-dimethyl-4,7-dioxo-6-[[2-(tetrazol-1-yl)acetyl]amino]-4lambda4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 12895225
2,2,2-Trichloroethyl 3,3-dimethyl-7-oxo-6-[[2-(tetrazol-1-yl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 15108179
2-methyl-2,3-methylene-6-[2-(1H-tetrazol-1-yl)acetamido]penam-3-carboxylic acid
CID 15582366
3-Methyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-7-oxo-6-[[2-(tetrazol-1-yl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 20339168
2,2,2-trichloroethyl (5S)-3,3-dimethyl-4,7-dioxo-6-[[2-(tetrazol-1-yl)acetyl]amino]-4lambda4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 53837928
(5S)-3-methyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-7-oxo-6-[[2-(tetrazol-1-yl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 54567128
(6S)-4-methyl-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azatricyclo[4.2.0.02,4]octane-2-carboxylic acid
CID 54571264
3-(Bromomethyl)-3-(chloromethyl)-7-oxo-6-[[2-(tetrazol-1-yl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 56973795
3-Methyl-7-oxo-3-(tetrazol-1-ylmethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 57007295
3-(Chloromethyl)-3-methyl-7-oxo-6-[[2-(tetrazol-1-yl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 57148813
2-(1-methyl-1H-tetrazol-5-yl)thiomethyl-2-methyl-6-[2-(1H-tetrazol-1-yl) acetamido]penam-3-carboxylic acid
CID 70590879
(2S,5R,6R)-3-hydroxy-3-methyl-7-oxo-6-[[2-(tetrazol-1-yl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70599893

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R,6R)-3,3-dimethyl-4,7-dioxo-6-[[2-(tetrazol-1-yl)acetyl]amino]-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (2S,4S,5R,6R)-3,3-dimethyl-4,7-dioxo-6-[[2-(tetrazol-1-yl)acetyl]amino]-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 56607729) is (2S,4S,5R,6R)-3,3-dimethyl-4,7-dioxo-6-[[2-(tetrazol-1-yl)acetyl]amino]-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (2S,4S,5R,6R)-3,3-dimethyl-4,7-dioxo-6-[[2-(tetrazol-1-yl)acetyl]amino]-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2S,4S,5R,6R)-3,3-dimethyl-4,7-dioxo-6-[[2-(tetrazol-1-yl)acetyl]amino]-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CC1(C)[C@H](C(=O)O)N2C(=O)[C@@H](NC(=O)Cn3cnnn3)[C@H]2[S@]1=O.
What is the InChIKey of (2S,4S,5R,6R)-3,3-dimethyl-4,7-dioxo-6-[[2-(tetrazol-1-yl)acetyl]amino]-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is GOCBBHVGGUFCQS-ITSWYCCDSA-N. The full InChI is InChI=1S/C11H14N6O5S/c1-11(2)7(10(20)21)17-8(19)6(9(17)23(11)22)13-5(18)3-16-4-12-14-15-16/h4,6-7,9H,3H2,1-2H3,(H,13,18)(H,20,21)/t6-,7+,9-,23-/m1/s1.
What are the key properties of (2S,4S,5R,6R)-3,3-dimethyl-4,7-dioxo-6-[[2-(tetrazol-1-yl)acetyl]amino]-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2S,4S,5R,6R)-3,3-dimethyl-4,7-dioxo-6-[[2-(tetrazol-1-yl)acetyl]amino]-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 342.34 g/mol, XLogP of -2.68, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5R,6R)-3,3-dimethyl-4,7-dioxo-6-[[2-(tetrazol-1-yl)acetyl]amino]-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 56607729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).