2-(carbamoylamino)ethyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate

C10H17N5O7S — CID 175876523

About 2-(carbamoylamino)ethyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate

2-(carbamoylamino)ethyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate (PubChem CID 175876523) has the molecular formula C10H17N5O7S and a molecular weight of 351.34 g/mol. Its IUPAC name is 2-(carbamoylamino)ethyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate.

Molecular Properties

• Compound Name: 2-(carbamoylamino)ethyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate
• PubChem CID: 175876523
• Molecular Formula: C10H17N5O7S
• Molecular Weight: 351.34 g/mol
• Exact Mass: 351.08
• IUPAC Name: 2-(carbamoylamino)ethyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate
• SMILES: [H]/N=C(\OCCNC(N)=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
• InChI: InChI=1S/C10H17N5O7S/c11-8(21-4-3-13-9(12)16)7-2-1-6-5-14(7)10(17)15(6)22-23(18,19)20/h6-7,11H,1-5H2,(H3,12,13,16)(H,18,19,20)/b11-8-/t6-,7+/m1/s1
• InChIKey: VTWJXFCOWUXMNR-PMSDMECNSA-N
• XLogP: -1.35
• TPSA: 175.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	351.34
LogP ≤ 5	-1.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(carbamoylamino)ethyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate?

The IUPAC name of 2-(carbamoylamino)ethyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate (CID 175876523) is 2-(carbamoylamino)ethyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate.

What is the SMILES notation for 2-(carbamoylamino)ethyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate?

The canonical SMILES for 2-(carbamoylamino)ethyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate is [H]/N=C(\OCCNC(N)=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.

What is the InChIKey of 2-(carbamoylamino)ethyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate?

The InChIKey is VTWJXFCOWUXMNR-PMSDMECNSA-N. The full InChI is InChI=1S/C10H17N5O7S/c11-8(21-4-3-13-9(12)16)7-2-1-6-5-14(7)10(17)15(6)22-23(18,19)20/h6-7,11H,1-5H2,(H3,12,13,16)(H,18,19,20)/b11-8-/t6-,7+/m1/s1.

What are the key properties of 2-(carbamoylamino)ethyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate?

2-(carbamoylamino)ethyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate has a molecular weight of 351.34 g/mol, XLogP of -1.35, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(carbamoylamino)ethyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate is sourced from PubChem (CID 175876523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).