[(2S,5R)-2-[[[2-[5-(2-amino-2-oxoethyl)tetrazol-1-yl]acetyl]amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

C12H17N9O8S — CID 135344117

About [(2S,5R)-2-[[[2-[5-(2-amino-2-oxoethyl)tetrazol-1-yl]acetyl]amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

[(2S,5R)-2-[[[2-[5-(2-amino-2-oxoethyl)tetrazol-1-yl]acetyl]amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 135344117) has the molecular formula C12H17N9O8S and a molecular weight of 447.39 g/mol. Its IUPAC name is [(2S,5R)-2-[[[2-[5-(2-amino-2-oxoethyl)tetrazol-1-yl]acetyl]amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: [(2S,5R)-2-[[[2-[5-(2-amino-2-oxoethyl)tetrazol-1-yl]acetyl]amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
• PubChem CID: 135344117
• Molecular Formula: C12H17N9O8S
• Molecular Weight: 447.39 g/mol
• Exact Mass: 447.09
• IUPAC Name: [(2S,5R)-2-[[[2-[5-(2-amino-2-oxoethyl)tetrazol-1-yl]acetyl]amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
• SMILES: NC(=O)Cc1nnnn1CC(=O)NNC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
• InChI: InChI=1S/C12H17N9O8S/c13-8(22)3-9-14-17-18-20(9)5-10(23)15-16-11(24)7-2-1-6-4-19(7)12(25)21(6)29-30(26,27)28/h6-7H,1-5H2,(H2,13,22)(H,15,23)(H,16,24)(H,26,27,28)/t6-,7+/m1/s1
• InChIKey: ZQJLLTIUNQDWQB-RQJHMYQMSA-N
• XLogP: -4.15
• TPSA: 232.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.39
LogP ≤ 5	-4.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-2-[[[2-[5-(2-amino-2-oxoethyl)tetrazol-1-yl]acetyl]amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?

The IUPAC name of [(2S,5R)-2-[[[2-[5-(2-amino-2-oxoethyl)tetrazol-1-yl]acetyl]amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 135344117) is [(2S,5R)-2-[[[2-[5-(2-amino-2-oxoethyl)tetrazol-1-yl]acetyl]amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

What is the SMILES notation for [(2S,5R)-2-[[[2-[5-(2-amino-2-oxoethyl)tetrazol-1-yl]acetyl]amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?

The canonical SMILES for [(2S,5R)-2-[[[2-[5-(2-amino-2-oxoethyl)tetrazol-1-yl]acetyl]amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is NC(=O)Cc1nnnn1CC(=O)NNC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.

What is the InChIKey of [(2S,5R)-2-[[[2-[5-(2-amino-2-oxoethyl)tetrazol-1-yl]acetyl]amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?

The InChIKey is ZQJLLTIUNQDWQB-RQJHMYQMSA-N. The full InChI is InChI=1S/C12H17N9O8S/c13-8(22)3-9-14-17-18-20(9)5-10(23)15-16-11(24)7-2-1-6-4-19(7)12(25)21(6)29-30(26,27)28/h6-7H,1-5H2,(H2,13,22)(H,15,23)(H,16,24)(H,26,27,28)/t6-,7+/m1/s1.

What are the key properties of [(2S,5R)-2-[[[2-[5-(2-amino-2-oxoethyl)tetrazol-1-yl]acetyl]amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?

[(2S,5R)-2-[[[2-[5-(2-amino-2-oxoethyl)tetrazol-1-yl]acetyl]amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 447.39 g/mol, XLogP of -4.15, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,5R)-2-[[[2-[5-(2-amino-2-oxoethyl)tetrazol-1-yl]acetyl]amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 135344117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).