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

C21H31N11O5S3 — CID 173439559

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

(6R)-3-[[1-(3-aminopropyl)tetrazol-5-yl]sulfanylmethyl]-7-[[2-(3-amino-2H-1,2,4-thiadiazol-3-yl)-2-cyclopentyloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 173439559) has the molecular formula C21H31N11O5S3 and a molecular weight of 613.75 g/mol. Its IUPAC name is (6R)-3-[[1-(3-aminopropyl)tetrazol-5-yl]sulfanylmethyl]-7-[[2-(3-amino-2H-1,2,4-thiadiazol-3-yl)-2-cyclopentyloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-3-[[1-(3-aminopropyl)tetrazol-5-yl]sulfanylmethyl]-7-[[2-(3-amino-2H-1,2,4-thiadiazol-3-yl)-2-cyclopentyloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• PubChem CID: 173439559
• Molecular Formula: C21H31N11O5S3
• Molecular Weight: 613.75 g/mol
• Exact Mass: 613.17
• IUPAC Name: (6R)-3-[[1-(3-aminopropyl)tetrazol-5-yl]sulfanylmethyl]-7-[[2-(3-amino-2H-1,2,4-thiadiazol-3-yl)-2-cyclopentyloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• SMILES: NCCCn1nnnc1SCC1(C(=O)O)CS[C@@H]2C(NC(=O)C(=NOC3CCCC3)C3(N)N=CSN3)C(=O)N2C1
• InChI: InChI=1S/C21H31N11O5S3/c22-6-3-7-32-19(26-29-30-32)39-10-20(18(35)36)8-31-16(34)13(17(31)38-9-20)25-15(33)14(21(23)24-11-40-28-21)27-37-12-4-1-2-5-12/h11-13,17,28H,1-10,22-23H2,(H,25,33)(H,35,36)/t13?,17-,20?,21?/m1/s1
• InChIKey: ZPGJDJUWOMXLQN-WUWBMYFWSA-N
• XLogP: -1.21
• TPSA: 228.33 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.75
LogP ≤ 5	-1.21
H-Bond Donors ≤ 5	5
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'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (6R)-3-[[1-(3-aminopropyl)tetrazol-5-yl]sulfanylmethyl]-7-[[2-(3-amino-2H-1,2,4-thiadiazol-3-yl)-2-cyclopentyloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 173439559) is (6R)-3-[[1-(3-aminopropyl)tetrazol-5-yl]sulfanylmethyl]-7-[[2-(3-amino-2H-1,2,4-thiadiazol-3-yl)-2-cyclopentyloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

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

The canonical SMILES for (6R)-3-[[1-(3-aminopropyl)tetrazol-5-yl]sulfanylmethyl]-7-[[2-(3-amino-2H-1,2,4-thiadiazol-3-yl)-2-cyclopentyloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is NCCCn1nnnc1SCC1(C(=O)O)CS[C@@H]2C(NC(=O)C(=NOC3CCCC3)C3(N)N=CSN3)C(=O)N2C1.

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

The InChIKey is ZPGJDJUWOMXLQN-WUWBMYFWSA-N. The full InChI is InChI=1S/C21H31N11O5S3/c22-6-3-7-32-19(26-29-30-32)39-10-20(18(35)36)8-31-16(34)13(17(31)38-9-20)25-15(33)14(21(23)24-11-40-28-21)27-37-12-4-1-2-5-12/h11-13,17,28H,1-10,22-23H2,(H,25,33)(H,35,36)/t13?,17-,20?,21?/m1/s1.

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

(6R)-3-[[1-(3-aminopropyl)tetrazol-5-yl]sulfanylmethyl]-7-[[2-(3-amino-2H-1,2,4-thiadiazol-3-yl)-2-cyclopentyloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 613.75 g/mol, XLogP of -1.21, 12 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-3-[[1-(3-aminopropyl)tetrazol-5-yl]sulfanylmethyl]-7-[[2-(3-amino-2H-1,2,4-thiadiazol-3-yl)-2-cyclopentyloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 173439559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).