(6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(1-carboxypropoxyimino)acetyl]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

C25H33N11O9S3 — CID 88678366

About (6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(1-carboxypropoxyimino)acetyl]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

(6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(1-carboxypropoxyimino)acetyl]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 88678366) has the molecular formula C25H33N11O9S3 and a molecular weight of 727.81 g/mol. Its IUPAC name is (6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(1-carboxypropoxyimino)acetyl]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: (6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(1-carboxypropoxyimino)acetyl]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: 88678366
• Molecular Formula: C25H33N11O9S3
• Molecular Weight: 727.81 g/mol
• Exact Mass: 727.16
• IUPAC Name: (6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(1-carboxypropoxyimino)acetyl]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: CCC(ON=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/C25H33N11O9S3/c1-5-12(20(39)40)45-31-13(16-29-22(26)48-32-16)17(37)28-14-18(38)36-15(21(41)42)11(9-46-19(14)36)10-47-23-30-33-34-35(23)8-6-7-27-24(43)44-25(2,3)4/h12,14,19H,5-10H2,1-4H3,(H,27,43)(H,28,37)(H,39,40)(H,41,42)(H2,26,29,32)/t12?,14?,19-/m0/s1
• InChIKey: NWVQQTYFPAFZRS-JSORRYRYSA-N
• XLogP: 0.14
• TPSA: 279.33 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.81
LogP ≤ 5	0.14
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 (6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(1-carboxypropoxyimino)acetyl]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 (6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(1-carboxypropoxyimino)acetyl]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 88678366) is (6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(1-carboxypropoxyimino)acetyl]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 (6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(1-carboxypropoxyimino)acetyl]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 (6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(1-carboxypropoxyimino)acetyl]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 CCC(ON=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 (6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(1-carboxypropoxyimino)acetyl]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 NWVQQTYFPAFZRS-JSORRYRYSA-N. The full InChI is InChI=1S/C25H33N11O9S3/c1-5-12(20(39)40)45-31-13(16-29-22(26)48-32-16)17(37)28-14-18(38)36-15(21(41)42)11(9-46-19(14)36)10-47-23-30-33-34-35(23)8-6-7-27-24(43)44-25(2,3)4/h12,14,19H,5-10H2,1-4H3,(H,27,43)(H,28,37)(H,39,40)(H,41,42)(H2,26,29,32)/t12?,14?,19-/m0/s1.

What are the key properties of (6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(1-carboxypropoxyimino)acetyl]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?

(6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(1-carboxypropoxyimino)acetyl]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 727.81 g/mol, XLogP of 0.14, 15 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(1-carboxypropoxyimino)acetyl]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 88678366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).