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

C12H15N5O4S — CID 121002992

IUPAC(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[2-(1,2,4-triazol-1-yl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(C)S[C@@H]2[C@H](NC(=O)Cn3cncn3)C(=O)N2[C@H]1C(=O)O
InChIInChI=1S/C12H15N5O4S/c1-12(2)8(11(20)21)17-9(19)7(10(17)22-12)15-6(18)3-16-5-13-4-14-16/h4-5,7-8,10H,3H2,1-2H3,(H,15,18)(H,20,21)/t7-,8+,10-/m1/s1
InChIKeyRSJVXUDEYZUCPU-KHQFGBGNSA-N
MW325.35 g/mol
LogP-1.09
Rot. Bonds4

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

(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[2-(1,2,4-triazol-1-yl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 121002992) has the molecular formula C12H15N5O4S and a molecular weight of 325.35 g/mol. Its IUPAC name is (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[2-(1,2,4-triazol-1-yl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[2-(1,2,4-triazol-1-yl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID121002992
Molecular FormulaC12H15N5O4S
Molecular Weight325.35 g/mol
Exact Mass325.08
IUPAC Name(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[2-(1,2,4-triazol-1-yl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(C)S[C@@H]2[C@H](NC(=O)Cn3cncn3)C(=O)N2[C@H]1C(=O)O
InChIInChI=1S/C12H15N5O4S/c1-12(2)8(11(20)21)17-9(19)7(10(17)22-12)15-6(18)3-16-5-13-4-14-16/h4-5,7-8,10H,3H2,1-2H3,(H,15,18)(H,20,21)/t7-,8+,10-/m1/s1
InChIKeyRSJVXUDEYZUCPU-KHQFGBGNSA-N
XLogP-1.09
TPSA117.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.35
LogP ≤ 5-1.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

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
(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
(2S,4S,5R,6R)-3,3-dimethyl-4,7-dioxo-6-[[2-(tetrazol-1-yl)acetyl]amino]-4lambda4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 56607729
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-Methyl-7-oxo-3-(1,2,4-triazol-1-ylmethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 57018308
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
(2R)-4-methylsulfanyl-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]butanoic acid
CID 28789008

Frequently Asked Questions

What is the IUPAC name of (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[2-(1,2,4-triazol-1-yl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[2-(1,2,4-triazol-1-yl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 121002992) is (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[2-(1,2,4-triazol-1-yl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[2-(1,2,4-triazol-1-yl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[2-(1,2,4-triazol-1-yl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CC1(C)S[C@@H]2[C@H](NC(=O)Cn3cncn3)C(=O)N2[C@H]1C(=O)O.
What is the InChIKey of (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[2-(1,2,4-triazol-1-yl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is RSJVXUDEYZUCPU-KHQFGBGNSA-N. The full InChI is InChI=1S/C12H15N5O4S/c1-12(2)8(11(20)21)17-9(19)7(10(17)22-12)15-6(18)3-16-5-13-4-14-16/h4-5,7-8,10H,3H2,1-2H3,(H,15,18)(H,20,21)/t7-,8+,10-/m1/s1.
What are the key properties of (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[2-(1,2,4-triazol-1-yl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[2-(1,2,4-triazol-1-yl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 325.35 g/mol, XLogP of -1.09, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[2-(1,2,4-triazol-1-yl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 121002992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).