(6R)-3-[[1-(carboxymethyl)-2H-tetrazol-3-yl]sulfanylmethyl]-7-[[2-cyclopent-2-en-1-yloxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

C22H25N9O8S3 — CID 173440467

About (6R)-3-[[1-(carboxymethyl)-2H-tetrazol-3-yl]sulfanylmethyl]-7-[[2-cyclopent-2-en-1-yloxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

(6R)-3-[[1-(carboxymethyl)-2H-tetrazol-3-yl]sulfanylmethyl]-7-[[2-cyclopent-2-en-1-yloxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 173440467) has the molecular formula C22H25N9O8S3 and a molecular weight of 639.70 g/mol. Its IUPAC name is (6R)-3-[[1-(carboxymethyl)-2H-tetrazol-3-yl]sulfanylmethyl]-7-[[2-cyclopent-2-en-1-yloxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-3-[[1-(carboxymethyl)-2H-tetrazol-3-yl]sulfanylmethyl]-7-[[2-cyclopent-2-en-1-yloxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• PubChem CID: 173440467
• Molecular Formula: C22H25N9O8S3
• Molecular Weight: 639.70 g/mol
• Exact Mass: 639.10
• IUPAC Name: (6R)-3-[[1-(carboxymethyl)-2H-tetrazol-3-yl]sulfanylmethyl]-7-[[2-cyclopent-2-en-1-yloxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• SMILES: O=CNc1nc(C(=NOC2C=CCC2)C(=O)NC2C(=O)N3CC(CSN4N=CN(CC(=O)O)N4)(C(=O)O)CS[C@H]23)cs1
• InChI: InChI=1S/C22H25N9O8S3/c32-11-23-21-25-13(6-40-21)15(27-39-12-3-1-2-4-12)17(35)26-16-18(36)30-7-22(20(37)38,8-41-19(16)30)9-42-31-24-10-29(28-31)5-14(33)34/h1,3,6,10-12,16,19,28H,2,4-5,7-9H2,(H,26,35)(H,33,34)(H,37,38)(H,23,25,32)/t12?,16?,19-,22?/m1/s1
• InChIKey: QQACNEZOLUFSGD-ROVFFZAZSA-N
• XLogP: -0.67
• TPSA: 218.46 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.70
LogP ≤ 5	-0.67
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-(carboxymethyl)-2H-tetrazol-3-yl]sulfanylmethyl]-7-[[2-cyclopent-2-en-1-yloxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The IUPAC name of (6R)-3-[[1-(carboxymethyl)-2H-tetrazol-3-yl]sulfanylmethyl]-7-[[2-cyclopent-2-en-1-yloxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 173440467) is (6R)-3-[[1-(carboxymethyl)-2H-tetrazol-3-yl]sulfanylmethyl]-7-[[2-cyclopent-2-en-1-yloxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

What is the SMILES notation for (6R)-3-[[1-(carboxymethyl)-2H-tetrazol-3-yl]sulfanylmethyl]-7-[[2-cyclopent-2-en-1-yloxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The canonical SMILES for (6R)-3-[[1-(carboxymethyl)-2H-tetrazol-3-yl]sulfanylmethyl]-7-[[2-cyclopent-2-en-1-yloxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is O=CNc1nc(C(=NOC2C=CCC2)C(=O)NC2C(=O)N3CC(CSN4N=CN(CC(=O)O)N4)(C(=O)O)CS[C@H]23)cs1.

What is the InChIKey of (6R)-3-[[1-(carboxymethyl)-2H-tetrazol-3-yl]sulfanylmethyl]-7-[[2-cyclopent-2-en-1-yloxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The InChIKey is QQACNEZOLUFSGD-ROVFFZAZSA-N. The full InChI is InChI=1S/C22H25N9O8S3/c32-11-23-21-25-13(6-40-21)15(27-39-12-3-1-2-4-12)17(35)26-16-18(36)30-7-22(20(37)38,8-41-19(16)30)9-42-31-24-10-29(28-31)5-14(33)34/h1,3,6,10-12,16,19,28H,2,4-5,7-9H2,(H,26,35)(H,33,34)(H,37,38)(H,23,25,32)/t12?,16?,19-,22?/m1/s1.

What are the key properties of (6R)-3-[[1-(carboxymethyl)-2H-tetrazol-3-yl]sulfanylmethyl]-7-[[2-cyclopent-2-en-1-yloxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

(6R)-3-[[1-(carboxymethyl)-2H-tetrazol-3-yl]sulfanylmethyl]-7-[[2-cyclopent-2-en-1-yloxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 639.70 g/mol, XLogP of -0.67, 13 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-3-[[1-(carboxymethyl)-2H-tetrazol-3-yl]sulfanylmethyl]-7-[[2-cyclopent-2-en-1-yloxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 173440467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).