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

C₂₂H₂₉N₁₁O₇S₃ — CID 173412242

About (6R)-3-[[1-(3-aminopropyl)tetrazol-5-yl]sulfanylmethyl]-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(1-carboxycyclopentyl)oxyiminoacetyl]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-(5-amino-1,2,4-thiadiazol-3-yl)-2-(1-carboxycyclopentyl)oxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 173412242) has the molecular formula C₂₂H₂₉N₁₁O₇S₃ and a molecular weight of 655.74 g/mol. Its IUPAC name is (6R)-3-[[1-(3-aminopropyl)tetrazol-5-yl]sulfanylmethyl]-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(1-carboxycyclopentyl)oxyiminoacetyl]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-(5-amino-1,2,4-thiadiazol-3-yl)-2-(1-carboxycyclopentyl)oxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• PubChem CID: 173412242
• Molecular Formula: C₂₂H₂₉N₁₁O₇S₃
• Molecular Weight: 655.74 g/mol
• Exact Mass: 655.14
• IUPAC Name: (6R)-3-[[1-(3-aminopropyl)tetrazol-5-yl]sulfanylmethyl]-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(1-carboxycyclopentyl)oxyiminoacetyl]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(=NOC3(C(=O)O)CCCC3)c3nsc(N)n3)C(=O)N2C1
• InChI: InChI=1S/C22H29N11O7S3/c23-6-3-7-33-20(27-30-31-33)42-10-21(17(36)37)8-32-15(35)12(16(32)41-9-21)25-14(34)11(13-26-19(24)43-29-13)28-40-22(18(38)39)4-1-2-5-22/h12,16H,1-10,23H2,(H,25,34)(H,36,37)(H,38,39)(H2,24,26,29)/t12?,16-,21?/m1/s1
• InChIKey: PBYIYAQZGLSVLT-MNHIZXKVSA-N
• XLogP: -1.16
• TPSA: 267.02 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.74
LogP ≤ 5	-1.16
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

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-(3-aminopropyl)tetrazol-5-yl]sulfanylmethyl]-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(1-carboxycyclopentyl)oxyiminoacetyl]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-(5-amino-1,2,4-thiadiazol-3-yl)-2-(1-carboxycyclopentyl)oxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 173412242) is (6R)-3-[[1-(3-aminopropyl)tetrazol-5-yl]sulfanylmethyl]-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(1-carboxycyclopentyl)oxyiminoacetyl]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-(5-amino-1,2,4-thiadiazol-3-yl)-2-(1-carboxycyclopentyl)oxyiminoacetyl]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-(5-amino-1,2,4-thiadiazol-3-yl)-2-(1-carboxycyclopentyl)oxyiminoacetyl]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(=NOC3(C(=O)O)CCCC3)c3nsc(N)n3)C(=O)N2C1.

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

The InChIKey is PBYIYAQZGLSVLT-MNHIZXKVSA-N. The full InChI is InChI=1S/C22H29N11O7S3/c23-6-3-7-33-20(27-30-31-33)42-10-21(17(36)37)8-32-15(35)12(16(32)41-9-21)25-14(34)11(13-26-19(24)43-29-13)28-40-22(18(38)39)4-1-2-5-22/h12,16H,1-10,23H2,(H,25,34)(H,36,37)(H,38,39)(H2,24,26,29)/t12?,16-,21?/m1/s1.

What are the key properties of (6R)-3-[[1-(3-aminopropyl)tetrazol-5-yl]sulfanylmethyl]-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(1-carboxycyclopentyl)oxyiminoacetyl]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-(5-amino-1,2,4-thiadiazol-3-yl)-2-(1-carboxycyclopentyl)oxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 655.74 g/mol, XLogP of -1.16, 13 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-3-[[1-(3-aminopropyl)tetrazol-5-yl]sulfanylmethyl]-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(1-carboxycyclopentyl)oxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 173412242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 173412242 — identifiers, structure, computed properties (public domain)

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