(2S,3S,5S)-3-[[4,5-bis(methoxycarbonyl)triazol-1-yl]methyl]-3-methyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C14H16N4O9S — CID 18596489

IUPAC(2S,3S,5S)-3-[[4,5-bis(methoxycarbonyl)triazol-1-yl]methyl]-3-methyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCOC(=O)c1nnn(C[C@@]2(C)[C@H](C(=O)O)N3C(=O)C[C@@H]3S2(=O)=O)c1C(=O)OC
InChIInChI=1S/C14H16N4O9S/c1-14(10(11(20)21)18-6(19)4-7(18)28(14,24)25)5-17-9(13(23)27-3)8(15-16-17)12(22)26-2/h7,10H,4-5H2,1-3H3,(H,20,21)/t7-,10-,14-/m0/s1
InChIKeyLODDIIUWELRGMA-BNOYYICYSA-N
MW416.37 g/mol
LogP-1.95
Rot. Bonds5

About (2S,3S,5S)-3-[[4,5-bis(methoxycarbonyl)triazol-1-yl]methyl]-3-methyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,3S,5S)-3-[[4,5-bis(methoxycarbonyl)triazol-1-yl]methyl]-3-methyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 18596489) has the molecular formula C14H16N4O9S and a molecular weight of 416.37 g/mol. Its IUPAC name is (2S,3S,5S)-3-[[4,5-bis(methoxycarbonyl)triazol-1-yl]methyl]-3-methyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,5S)-3-[[4,5-bis(methoxycarbonyl)triazol-1-yl]methyl]-3-methyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID18596489
Molecular FormulaC14H16N4O9S
Molecular Weight416.37 g/mol
Exact Mass416.06
IUPAC Name(2S,3S,5S)-3-[[4,5-bis(methoxycarbonyl)triazol-1-yl]methyl]-3-methyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCOC(=O)c1nnn(C[C@@]2(C)[C@H](C(=O)O)N3C(=O)C[C@@H]3S2(=O)=O)c1C(=O)OC
InChIInChI=1S/C14H16N4O9S/c1-14(10(11(20)21)18-6(19)4-7(18)28(14,24)25)5-17-9(13(23)27-3)8(15-16-17)12(22)26-2/h7,10H,4-5H2,1-3H3,(H,20,21)/t7-,10-,14-/m0/s1
InChIKeyLODDIIUWELRGMA-BNOYYICYSA-N
XLogP-1.95
TPSA175.06 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.37
LogP ≤ 5-1.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze (2S,3S,5S)-3-[[4,5-bis(methoxycarbonyl)triazol-1-yl]methyl]-3-methyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3S,5S)-3-[[4,5-bis(methoxycarbonyl)triazol-1-yl]methyl]-3-methyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (2S,3S,5S)-3-[[4,5-bis(methoxycarbonyl)triazol-1-yl]methyl]-3-methyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 18596489) is (2S,3S,5S)-3-[[4,5-bis(methoxycarbonyl)triazol-1-yl]methyl]-3-methyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,5S)-3-[[4,5-bis(methoxycarbonyl)triazol-1-yl]methyl]-3-methyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2S,3S,5S)-3-[[4,5-bis(methoxycarbonyl)triazol-1-yl]methyl]-3-methyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is COC(=O)c1nnn(C[C@@]2(C)[C@H](C(=O)O)N3C(=O)C[C@@H]3S2(=O)=O)c1C(=O)OC.
What is the InChIKey of (2S,3S,5S)-3-[[4,5-bis(methoxycarbonyl)triazol-1-yl]methyl]-3-methyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is LODDIIUWELRGMA-BNOYYICYSA-N. The full InChI is InChI=1S/C14H16N4O9S/c1-14(10(11(20)21)18-6(19)4-7(18)28(14,24)25)5-17-9(13(23)27-3)8(15-16-17)12(22)26-2/h7,10H,4-5H2,1-3H3,(H,20,21)/t7-,10-,14-/m0/s1.
What are the key properties of (2S,3S,5S)-3-[[4,5-bis(methoxycarbonyl)triazol-1-yl]methyl]-3-methyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2S,3S,5S)-3-[[4,5-bis(methoxycarbonyl)triazol-1-yl]methyl]-3-methyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 416.37 g/mol, XLogP of -1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,5S)-3-[[4,5-bis(methoxycarbonyl)triazol-1-yl]methyl]-3-methyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 18596489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).