(6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(1-carboxy-2-methylpropoxy)iminoacetyl]amino]-3-[[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C26H35N11O9S3 — CID 13137668

About (6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(1-carboxy-2-methylpropoxy)iminoacetyl]amino]-3-[[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(1-carboxy-2-methylpropoxy)iminoacetyl]amino]-3-[[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 13137668) has the molecular formula C26H35N11O9S3 and a molecular weight of 741.83 g/mol. Its IUPAC name is (6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(1-carboxy-2-methylpropoxy)iminoacetyl]amino]-3-[[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(1-carboxy-2-methylpropoxy)iminoacetyl]amino]-3-[[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 13137668
• Molecular Formula: C26H35N11O9S3
• Molecular Weight: 741.83 g/mol
• Exact Mass: 741.18
• IUPAC Name: (6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(1-carboxy-2-methylpropoxy)iminoacetyl]amino]-3-[[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CC(C)C(O/N=C(\C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3CCCNC(=O)OC(C)(C)C)CS[C@H]12)c1nsc(N)n1)C(=O)O
• InChI: InChI=1S/C26H35N11O9S3/c1-11(2)16(22(42)43)46-32-13(17-30-23(27)49-33-17)18(38)29-14-19(39)37-15(21(40)41)12(9-47-20(14)37)10-48-24-31-34-35-36(24)8-6-7-28-25(44)45-26(3,4)5/h11,14,16,20H,6-10H2,1-5H3,(H,28,44)(H,29,38)(H,40,41)(H,42,43)(H2,27,30,33)/b32-13-/t14?,16?,20-/m1/s1
• InChIKey: LCMSZIIDOSOBAL-ZQONVCDZSA-N
• XLogP: 0.38
• TPSA: 279.33 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.83
LogP ≤ 5	0.38
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(1-carboxy-2-methylpropoxy)iminoacetyl]amino]-3-[[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(1-carboxy-2-methylpropoxy)iminoacetyl]amino]-3-[[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 13137668) is (6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(1-carboxy-2-methylpropoxy)iminoacetyl]amino]-3-[[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]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 (6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(1-carboxy-2-methylpropoxy)iminoacetyl]amino]-3-[[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(1-carboxy-2-methylpropoxy)iminoacetyl]amino]-3-[[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(C)C(O/N=C(\C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3CCCNC(=O)OC(C)(C)C)CS[C@H]12)c1nsc(N)n1)C(=O)O.

What is the InChIKey of (6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(1-carboxy-2-methylpropoxy)iminoacetyl]amino]-3-[[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is LCMSZIIDOSOBAL-ZQONVCDZSA-N. The full InChI is InChI=1S/C26H35N11O9S3/c1-11(2)16(22(42)43)46-32-13(17-30-23(27)49-33-17)18(38)29-14-19(39)37-15(21(40)41)12(9-47-20(14)37)10-48-24-31-34-35-36(24)8-6-7-28-25(44)45-26(3,4)5/h11,14,16,20H,6-10H2,1-5H3,(H,28,44)(H,29,38)(H,40,41)(H,42,43)(H2,27,30,33)/b32-13-/t14?,16?,20-/m1/s1.

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

(6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(1-carboxy-2-methylpropoxy)iminoacetyl]amino]-3-[[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 741.83 g/mol, XLogP of 0.38, 15 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(1-carboxy-2-methylpropoxy)iminoacetyl]amino]-3-[[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 13137668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).