(6R)-3-[[1-(1-aminopropan-2-yl)tetrazol-5-yl]sulfanylmethyl]-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

C17H23N11O5S3 — CID 173411718

About (6R)-3-[[1-(1-aminopropan-2-yl)tetrazol-5-yl]sulfanylmethyl]-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

(6R)-3-[[1-(1-aminopropan-2-yl)tetrazol-5-yl]sulfanylmethyl]-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 173411718) has the molecular formula C17H23N11O5S3 and a molecular weight of 557.64 g/mol. Its IUPAC name is (6R)-3-[[1-(1-aminopropan-2-yl)tetrazol-5-yl]sulfanylmethyl]-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-3-[[1-(1-aminopropan-2-yl)tetrazol-5-yl]sulfanylmethyl]-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• PubChem CID: 173411718
• Molecular Formula: C17H23N11O5S3
• Molecular Weight: 557.64 g/mol
• Exact Mass: 557.10
• IUPAC Name: (6R)-3-[[1-(1-aminopropan-2-yl)tetrazol-5-yl]sulfanylmethyl]-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• SMILES: CON=C(C(=O)NC1C(=O)N2CC(CSc3nnnn3C(C)CN)(C(=O)O)CS[C@H]12)c1nsc(N)n1
• InChI: InChI=1S/C17H23N11O5S3/c1-7(3-18)28-16(22-25-26-28)35-6-17(14(31)32)4-27-12(30)9(13(27)34-5-17)20-11(29)8(23-33-2)10-21-15(19)36-24-10/h7,9,13H,3-6,18H2,1-2H3,(H,20,29)(H,31,32)(H2,19,21,24)/t7?,9?,13-,17?/m1/s1
• InChIKey: TZMLNBSGCJIXQB-NFSTXQNKSA-N
• XLogP: -1.76
• TPSA: 229.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.64
LogP ≤ 5	-1.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R)-3-[[1-(1-aminopropan-2-yl)tetrazol-5-yl]sulfanylmethyl]-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The IUPAC name of (6R)-3-[[1-(1-aminopropan-2-yl)tetrazol-5-yl]sulfanylmethyl]-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 173411718) is (6R)-3-[[1-(1-aminopropan-2-yl)tetrazol-5-yl]sulfanylmethyl]-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

What is the SMILES notation for (6R)-3-[[1-(1-aminopropan-2-yl)tetrazol-5-yl]sulfanylmethyl]-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The canonical SMILES for (6R)-3-[[1-(1-aminopropan-2-yl)tetrazol-5-yl]sulfanylmethyl]-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is CON=C(C(=O)NC1C(=O)N2CC(CSc3nnnn3C(C)CN)(C(=O)O)CS[C@H]12)c1nsc(N)n1.

What is the InChIKey of (6R)-3-[[1-(1-aminopropan-2-yl)tetrazol-5-yl]sulfanylmethyl]-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The InChIKey is TZMLNBSGCJIXQB-NFSTXQNKSA-N. The full InChI is InChI=1S/C17H23N11O5S3/c1-7(3-18)28-16(22-25-26-28)35-6-17(14(31)32)4-27-12(30)9(13(27)34-5-17)20-11(29)8(23-33-2)10-21-15(19)36-24-10/h7,9,13H,3-6,18H2,1-2H3,(H,20,29)(H,31,32)(H2,19,21,24)/t7?,9?,13-,17?/m1/s1.

What are the key properties of (6R)-3-[[1-(1-aminopropan-2-yl)tetrazol-5-yl]sulfanylmethyl]-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

(6R)-3-[[1-(1-aminopropan-2-yl)tetrazol-5-yl]sulfanylmethyl]-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 557.64 g/mol, XLogP of -1.76, 10 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-3-[[1-(1-aminopropan-2-yl)tetrazol-5-yl]sulfanylmethyl]-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 173411718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).