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

C20H25N11O7S3 — CID 173433893

About (6R)-3-[[1-(3-aminopropyl)tetrazol-5-yl]sulfanylmethyl]-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-oxooxolan-3-yl)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-(2-oxooxolan-3-yl)oxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 173433893) has the molecular formula C20H25N11O7S3 and a molecular weight of 627.69 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-(2-oxooxolan-3-yl)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-(2-oxooxolan-3-yl)oxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• PubChem CID: 173433893
• Molecular Formula: C20H25N11O7S3
• Molecular Weight: 627.69 g/mol
• Exact Mass: 627.11
• IUPAC Name: (6R)-3-[[1-(3-aminopropyl)tetrazol-5-yl]sulfanylmethyl]-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-oxooxolan-3-yl)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(=NOC3CCOC3=O)c3nsc(N)n3)C(=O)N2C1
• InChI: InChI=1S/C20H25N11O7S3/c21-3-1-4-31-19(25-28-29-31)40-8-20(17(35)36)6-30-14(33)11(15(30)39-7-20)23-13(32)10(12-24-18(22)41-27-12)26-38-9-2-5-37-16(9)34/h9,11,15H,1-8,21H2,(H,23,32)(H,35,36)(H2,22,24,27)/t9?,11?,15-,20?/m1/s1
• InChIKey: ZZWWWYHHIUMJSN-QIPJKMRRSA-N
• XLogP: -2.24
• TPSA: 256.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.69
LogP ≤ 5	-2.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

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-(2-oxooxolan-3-yl)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-(2-oxooxolan-3-yl)oxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 173433893) is (6R)-3-[[1-(3-aminopropyl)tetrazol-5-yl]sulfanylmethyl]-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-oxooxolan-3-yl)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-(2-oxooxolan-3-yl)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-(2-oxooxolan-3-yl)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(=NOC3CCOC3=O)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-(2-oxooxolan-3-yl)oxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The InChIKey is ZZWWWYHHIUMJSN-QIPJKMRRSA-N. The full InChI is InChI=1S/C20H25N11O7S3/c21-3-1-4-31-19(25-28-29-31)40-8-20(17(35)36)6-30-14(33)11(15(30)39-7-20)23-13(32)10(12-24-18(22)41-27-12)26-38-9-2-5-37-16(9)34/h9,11,15H,1-8,21H2,(H,23,32)(H,35,36)(H2,22,24,27)/t9?,11?,15-,20?/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-(2-oxooxolan-3-yl)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-(2-oxooxolan-3-yl)oxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 627.69 g/mol, XLogP of -2.24, 12 rotatable bonds, 4 hydrogen bond donors, and 18 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-(2-oxooxolan-3-yl)oxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 173433893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).