(2S,3S,5R)-3-[[4-(6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-1-ylmethyl)-2H-triazol-1-ium-1-yl]methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C19H23N5O5S+2 — CID 10094401

IUPAC(2S,3S,5R)-3-[[4-(6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-1-ylmethyl)-2H-triazol-1-ium-1-yl]methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESC[C@]1(C[n+]2cc(C[n+]3cccc4c3CCC4)n[nH]2)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O
InChIInChI=1S/C19H21N5O5S/c1-19(17(18(26)27)24-15(25)8-16(24)30(19,28)29)11-23-10-13(20-21-23)9-22-7-3-5-12-4-2-6-14(12)22/h3,5,7,10,16-17H,2,4,6,8-9,11H2,1H3/p+2/t16-,17+,19+/m1/s1
InChIKeyRZWAAIWMBNVMEI-AOIWGVFYSA-P
MW433.49 g/mol
LogP-1.28
Rot. Bonds5

About (2S,3S,5R)-3-[[4-(6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-1-ylmethyl)-2H-triazol-1-ium-1-yl]methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,3S,5R)-3-[[4-(6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-1-ylmethyl)-2H-triazol-1-ium-1-yl]methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 10094401) has the molecular formula C19H23N5O5S+2 and a molecular weight of 433.49 g/mol. Its IUPAC name is (2S,3S,5R)-3-[[4-(6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-1-ylmethyl)-2H-triazol-1-ium-1-yl]methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,5R)-3-[[4-(6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-1-ylmethyl)-2H-triazol-1-ium-1-yl]methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID10094401
Molecular FormulaC19H23N5O5S+2
Molecular Weight433.49 g/mol
Exact Mass433.14
IUPAC Name(2S,3S,5R)-3-[[4-(6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-1-ylmethyl)-2H-triazol-1-ium-1-yl]methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESC[C@]1(C[n+]2cc(C[n+]3cccc4c3CCC4)n[nH]2)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O
InChIInChI=1S/C19H21N5O5S/c1-19(17(18(26)27)24-15(25)8-16(24)30(19,28)29)11-23-10-13(20-21-23)9-22-7-3-5-12-4-2-6-14(12)22/h3,5,7,10,16-17H,2,4,6,8-9,11H2,1H3/p+2/t16-,17+,19+/m1/s1
InChIKeyRZWAAIWMBNVMEI-AOIWGVFYSA-P
XLogP-1.28
TPSA128.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 5-1.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (2S,3S,5R)-3-[[4-(6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-1-ylmethyl)-2H-triazol-1-ium-1-yl]methyl]-3-methyl-4,4,7-trioxo-4λ6-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,3S,5R)-3-[[4-(6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-1-ylmethyl)-2H-triazol-1-ium-1-yl]methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (2S,3S,5R)-3-[[4-(6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-1-ylmethyl)-2H-triazol-1-ium-1-yl]methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 10094401) is (2S,3S,5R)-3-[[4-(6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-1-ylmethyl)-2H-triazol-1-ium-1-yl]methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,5R)-3-[[4-(6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-1-ylmethyl)-2H-triazol-1-ium-1-yl]methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2S,3S,5R)-3-[[4-(6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-1-ylmethyl)-2H-triazol-1-ium-1-yl]methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is C[C@]1(C[n+]2cc(C[n+]3cccc4c3CCC4)n[nH]2)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O.
What is the InChIKey of (2S,3S,5R)-3-[[4-(6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-1-ylmethyl)-2H-triazol-1-ium-1-yl]methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is RZWAAIWMBNVMEI-AOIWGVFYSA-P. The full InChI is InChI=1S/C19H21N5O5S/c1-19(17(18(26)27)24-15(25)8-16(24)30(19,28)29)11-23-10-13(20-21-23)9-22-7-3-5-12-4-2-6-14(12)22/h3,5,7,10,16-17H,2,4,6,8-9,11H2,1H3/p+2/t16-,17+,19+/m1/s1.
What are the key properties of (2S,3S,5R)-3-[[4-(6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-1-ylmethyl)-2H-triazol-1-ium-1-yl]methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2S,3S,5R)-3-[[4-(6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-1-ylmethyl)-2H-triazol-1-ium-1-yl]methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 433.49 g/mol, XLogP of -1.28, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,5R)-3-[[4-(6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-1-ylmethyl)-2H-triazol-1-ium-1-yl]methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 10094401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).