(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

C10H12N6O5S — CID 70599893

IUPAC(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
SMILESCC1(O)S[C@@H]2[C@H](NC(=O)Cn3cnnn3)C(=O)N2[C@H]1C(=O)O
InChIInChI=1S/C10H12N6O5S/c1-10(21)6(9(19)20)16-7(18)5(8(16)22-10)12-4(17)2-15-3-11-13-14-15/h3,5-6,8,21H,2H2,1H3,(H,12,17)(H,19,20)/t5-,6+,8-,10?/m1/s1
InChIKeyNBJPCBXCSNDVRP-CJKIYUCSSA-N
MW328.31 g/mol
LogP-2.77
Rot. Bonds4

About (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

(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 (PubChem CID 70599893) has the molecular formula C10H12N6O5S and a molecular weight of 328.31 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID70599893
Molecular FormulaC10H12N6O5S
Molecular Weight328.31 g/mol
Exact Mass328.06
IUPAC Name(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
SMILESCC1(O)S[C@@H]2[C@H](NC(=O)Cn3cnnn3)C(=O)N2[C@H]1C(=O)O
InChIInChI=1S/C10H12N6O5S/c1-10(21)6(9(19)20)16-7(18)5(8(16)22-10)12-4(17)2-15-3-11-13-14-15/h3,5-6,8,21H,2H2,1H3,(H,12,17)(H,19,20)/t5-,6+,8-,10?/m1/s1
InChIKeyNBJPCBXCSNDVRP-CJKIYUCSSA-N
XLogP-2.77
TPSA150.54 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.31
LogP ≤ 5-2.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(O)S[C@@H]2[C@H](NC(=O)Cn3cnnn3)C(=O)N2[C@H]1C(=O)O.
What is the InChIKey of (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?
The InChIKey is NBJPCBXCSNDVRP-CJKIYUCSSA-N. The full InChI is InChI=1S/C10H12N6O5S/c1-10(21)6(9(19)20)16-7(18)5(8(16)22-10)12-4(17)2-15-3-11-13-14-15/h3,5-6,8,21H,2H2,1H3,(H,12,17)(H,19,20)/t5-,6+,8-,10?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 328.31 g/mol, XLogP of -2.77, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 70599893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).