(6R)-3-[[1-(2-carboxy-2-methoxyiminoethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-7-[[2-phenylmethoxyimino-2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

C27H25F3N10O9S3 — CID 173411482

About (6R)-3-[[1-(2-carboxy-2-methoxyiminoethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-7-[[2-phenylmethoxyimino-2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

(6R)-3-[[1-(2-carboxy-2-methoxyiminoethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-7-[[2-phenylmethoxyimino-2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 173411482) has the molecular formula C27H25F3N10O9S3 and a molecular weight of 786.75 g/mol. Its IUPAC name is (6R)-3-[[1-(2-carboxy-2-methoxyiminoethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-7-[[2-phenylmethoxyimino-2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-3-[[1-(2-carboxy-2-methoxyiminoethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-7-[[2-phenylmethoxyimino-2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• PubChem CID: 173411482
• Molecular Formula: C27H25F3N10O9S3
• Molecular Weight: 786.75 g/mol
• Exact Mass: 786.09
• IUPAC Name: (6R)-3-[[1-(2-carboxy-2-methoxyiminoethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-7-[[2-phenylmethoxyimino-2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• SMILES: CON=C(Cn1nnnc1SCC1(C(=O)O)CS[C@@H]2C(NC(=O)C(=NOCc3ccccc3)c3csc(NC(=O)C(F)(F)F)n3)C(=O)N2C1)C(=O)O
• InChI: InChI=1S/C27H25F3N10O9S3/c1-48-35-14(21(43)44)7-40-25(34-37-38-40)52-12-26(23(46)47)10-39-19(42)17(20(39)51-11-26)32-18(41)16(36-49-8-13-5-3-2-4-6-13)15-9-50-24(31-15)33-22(45)27(28,29)30/h2-6,9,17,20H,7-8,10-12H2,1H3,(H,32,41)(H,43,44)(H,46,47)(H,31,33,45)/t17?,20-,26?/m1/s1
• InChIKey: OFBKZSBHIWJIJO-GLZDAGRGSA-N
• XLogP: 0.90
• TPSA: 252.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	786.75
LogP ≤ 5	0.90
H-Bond Donors ≤ 5	4
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-(2-carboxy-2-methoxyiminoethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-7-[[2-phenylmethoxyimino-2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The IUPAC name of (6R)-3-[[1-(2-carboxy-2-methoxyiminoethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-7-[[2-phenylmethoxyimino-2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 173411482) is (6R)-3-[[1-(2-carboxy-2-methoxyiminoethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-7-[[2-phenylmethoxyimino-2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

What is the SMILES notation for (6R)-3-[[1-(2-carboxy-2-methoxyiminoethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-7-[[2-phenylmethoxyimino-2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The canonical SMILES for (6R)-3-[[1-(2-carboxy-2-methoxyiminoethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-7-[[2-phenylmethoxyimino-2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is CON=C(Cn1nnnc1SCC1(C(=O)O)CS[C@@H]2C(NC(=O)C(=NOCc3ccccc3)c3csc(NC(=O)C(F)(F)F)n3)C(=O)N2C1)C(=O)O.

What is the InChIKey of (6R)-3-[[1-(2-carboxy-2-methoxyiminoethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-7-[[2-phenylmethoxyimino-2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The InChIKey is OFBKZSBHIWJIJO-GLZDAGRGSA-N. The full InChI is InChI=1S/C27H25F3N10O9S3/c1-48-35-14(21(43)44)7-40-25(34-37-38-40)52-12-26(23(46)47)10-39-19(42)17(20(39)51-11-26)32-18(41)16(36-49-8-13-5-3-2-4-6-13)15-9-50-24(31-15)33-22(45)27(28,29)30/h2-6,9,17,20H,7-8,10-12H2,1H3,(H,32,41)(H,43,44)(H,46,47)(H,31,33,45)/t17?,20-,26?/m1/s1.

What are the key properties of (6R)-3-[[1-(2-carboxy-2-methoxyiminoethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-7-[[2-phenylmethoxyimino-2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

(6R)-3-[[1-(2-carboxy-2-methoxyiminoethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-7-[[2-phenylmethoxyimino-2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 786.75 g/mol, XLogP of 0.90, 15 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-3-[[1-(2-carboxy-2-methoxyiminoethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-7-[[2-phenylmethoxyimino-2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 173411482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).