(6R)-7-[[2-(6-formamido-2-pyridinyl)-2-methoxyiminoacetyl]amino]-3-[[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C25H28N8O8S3 — CID 131712224

About (6R)-7-[[2-(6-formamido-2-pyridinyl)-2-methoxyiminoacetyl]amino]-3-[[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-7-[[2-(6-formamido-2-pyridinyl)-2-methoxyiminoacetyl]amino]-3-[[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 131712224) has the molecular formula C25H28N8O8S3 and a molecular weight of 664.75 g/mol. Its IUPAC name is (6R)-7-[[2-(6-formamido-2-pyridinyl)-2-methoxyiminoacetyl]amino]-3-[[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-7-[[2-(6-formamido-2-pyridinyl)-2-methoxyiminoacetyl]amino]-3-[[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 131712224
• Molecular Formula: C25H28N8O8S3
• Molecular Weight: 664.75 g/mol
• Exact Mass: 664.12
• IUPAC Name: (6R)-7-[[2-(6-formamido-2-pyridinyl)-2-methoxyiminoacetyl]amino]-3-[[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nnc(CNC(=O)OC(C)(C)C)s3)CS[C@H]12)c1cccc(NC=O)n1
• InChI: InChI=1S/C25H28N8O8S3/c1-25(2,3)41-23(39)26-8-15-30-31-24(44-15)43-10-12-9-42-21-17(20(36)33(21)18(12)22(37)38)29-19(35)16(32-40-4)13-6-5-7-14(28-13)27-11-34/h5-7,11,17,21H,8-10H2,1-4H3,(H,26,39)(H,29,35)(H,37,38)(H,27,28,34)/t17?,21-/m1/s1
• InChIKey: ZTOJMCJKLJZDCZ-FBLFFUNLSA-N
• XLogP: 1.41
• TPSA: 214.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.75
LogP ≤ 5	1.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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)-7-[[2-(6-formamido-2-pyridinyl)-2-methoxyiminoacetyl]amino]-3-[[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R)-7-[[2-(6-formamido-2-pyridinyl)-2-methoxyiminoacetyl]amino]-3-[[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 131712224) is (6R)-7-[[2-(6-formamido-2-pyridinyl)-2-methoxyiminoacetyl]amino]-3-[[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R)-7-[[2-(6-formamido-2-pyridinyl)-2-methoxyiminoacetyl]amino]-3-[[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R)-7-[[2-(6-formamido-2-pyridinyl)-2-methoxyiminoacetyl]amino]-3-[[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nnc(CNC(=O)OC(C)(C)C)s3)CS[C@H]12)c1cccc(NC=O)n1.

What is the InChIKey of (6R)-7-[[2-(6-formamido-2-pyridinyl)-2-methoxyiminoacetyl]amino]-3-[[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is ZTOJMCJKLJZDCZ-FBLFFUNLSA-N. The full InChI is InChI=1S/C25H28N8O8S3/c1-25(2,3)41-23(39)26-8-15-30-31-24(44-15)43-10-12-9-42-21-17(20(36)33(21)18(12)22(37)38)29-19(35)16(32-40-4)13-6-5-7-14(28-13)27-11-34/h5-7,11,17,21H,8-10H2,1-4H3,(H,26,39)(H,29,35)(H,37,38)(H,27,28,34)/t17?,21-/m1/s1.

What are the key properties of (6R)-7-[[2-(6-formamido-2-pyridinyl)-2-methoxyiminoacetyl]amino]-3-[[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R)-7-[[2-(6-formamido-2-pyridinyl)-2-methoxyiminoacetyl]amino]-3-[[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 664.75 g/mol, XLogP of 1.41, 12 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[2-(6-formamido-2-pyridinyl)-2-methoxyiminoacetyl]amino]-3-[[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 131712224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).