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

C22H29N11O7S3 — CID 88676621

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

(6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88676621) has the molecular formula C22H29N11O7S3 and a molecular weight of 655.75 g/mol. Its IUPAC name is (6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 88676621
• Molecular Formula: C22H29N11O7S3
• Molecular Weight: 655.75 g/mol
• Exact Mass: 655.14
• IUPAC Name: (6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]tetrazol-5-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(CSc3nnnn3C(C)CNC(=O)OC(C)(C)C)CS[C@@H]12)c1nsc(N)n1
• InChI: InChI=1S/C22H29N11O7S3/c1-9(6-24-21(38)40-22(2,3)4)33-20(27-30-31-33)42-8-10-7-41-17-12(16(35)32(17)13(10)18(36)37)25-15(34)11(28-39-5)14-26-19(23)43-29-14/h9,12,17H,6-8H2,1-5H3,(H,24,38)(H,25,34)(H,36,37)(H2,23,26,29)/t9?,12?,17-/m0/s1
• InChIKey: ISGDTBJLEFDFIB-QHGPIKCASA-N
• XLogP: 0.07
• TPSA: 242.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.75
LogP ≤ 5	0.07
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 (6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88676621) is (6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for (6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]tetrazol-5-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(CSc3nnnn3C(C)CNC(=O)OC(C)(C)C)CS[C@@H]12)c1nsc(N)n1.

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

The InChIKey is ISGDTBJLEFDFIB-QHGPIKCASA-N. The full InChI is InChI=1S/C22H29N11O7S3/c1-9(6-24-21(38)40-22(2,3)4)33-20(27-30-31-33)42-8-10-7-41-17-12(16(35)32(17)13(10)18(36)37)25-15(34)11(28-39-5)14-26-19(23)43-29-14/h9,12,17H,6-8H2,1-5H3,(H,24,38)(H,25,34)(H,36,37)(H2,23,26,29)/t9?,12?,17-/m0/s1.

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

(6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 655.75 g/mol, XLogP of 0.07, 11 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 88676621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).