(6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

C25H35N11O9S3 — CID 173412154

About (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

(6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 173412154) has the molecular formula C25H35N11O9S3 and a molecular weight of 729.82 g/mol. Its IUPAC name is (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• PubChem CID: 173412154
• Molecular Formula: C25H35N11O9S3
• Molecular Weight: 729.82 g/mol
• Exact Mass: 729.18
• IUPAC Name: (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• SMILES: CC(C)(C)OC(=O)NCCCn1nnnc1SCC1(C(=O)O)CS[C@@H]2C(NC(=O)C(=NOC(C)(C)C(=O)O)c3nsc(N)n3)C(=O)N2C1
• InChI: InChI=1S/C25H35N11O9S3/c1-23(2,3)44-22(43)27-7-6-8-36-21(30-33-34-36)47-11-25(19(41)42)9-35-16(38)13(17(35)46-10-25)28-15(37)12(14-29-20(26)48-32-14)31-45-24(4,5)18(39)40/h13,17H,6-11H2,1-5H3,(H,27,43)(H,28,37)(H,39,40)(H,41,42)(H2,26,29,32)/t13?,17-,25?/m1/s1
• InChIKey: VCHULJQDAIIZDE-GFDIVFJYSA-N
• XLogP: -0.13
• TPSA: 279.33 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.82
LogP ≤ 5	-0.13
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-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The IUPAC name of (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 173412154) is (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

What is the SMILES notation for (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The canonical SMILES for (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is CC(C)(C)OC(=O)NCCCn1nnnc1SCC1(C(=O)O)CS[C@@H]2C(NC(=O)C(=NOC(C)(C)C(=O)O)c3nsc(N)n3)C(=O)N2C1.

What is the InChIKey of (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The InChIKey is VCHULJQDAIIZDE-GFDIVFJYSA-N. The full InChI is InChI=1S/C25H35N11O9S3/c1-23(2,3)44-22(43)27-7-6-8-36-21(30-33-34-36)47-11-25(19(41)42)9-35-16(38)13(17(35)46-10-25)28-15(37)12(14-29-20(26)48-32-14)31-45-24(4,5)18(39)40/h13,17H,6-11H2,1-5H3,(H,27,43)(H,28,37)(H,39,40)(H,41,42)(H2,26,29,32)/t13?,17-,25?/m1/s1.

What are the key properties of (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

(6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 729.82 g/mol, XLogP of -0.13, 14 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 173412154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).