[(2S,5R)-2-(cyclobutylmethylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-(cyclopentylmethylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-(cyclopropylmethylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-(oxan-4-ylmethylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-(piperidin-4-ylmethylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-(thian-4-ylmethylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

C75H121N19O37S7 — CID 162174552

About [(2S,5R)-2-(cyclobutylmethylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-(cyclopentylmethylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-(cyclopropylmethylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-(oxan-4-ylmethylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-(piperidin-4-ylmethylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-(thian-4-ylmethylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

[(2S,5R)-2-(cyclobutylmethylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-(cyclopentylmethylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-(cyclopropylmethylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-(oxan-4-ylmethylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-(piperidin-4-ylmethylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-(thian-4-ylmethylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 162174552) has the molecular formula C75H121N19O37S7 and a molecular weight of 2105.36 g/mol. Its IUPAC name is [(2S,5R)-2-(cyclobutylmethylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-(cyclopentylmethylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-(cyclopropylmethylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-(oxan-4-ylmethylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-(piperidin-4-ylmethylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-(thian-4-ylmethylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: [(2S,5R)-2-(cyclobutylmethylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-(cyclopentylmethylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-(cyclopropylmethylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-(oxan-4-ylmethylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-(piperidin-4-ylmethylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-(thian-4-ylmethylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
• PubChem CID: 162174552
• Molecular Formula: C75H121N19O37S7
• Molecular Weight: 2105.36 g/mol
• Exact Mass: 2103.62
• IUPAC Name: [(2S,5R)-2-(cyclobutylmethylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-(cyclopentylmethylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-(cyclopropylmethylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-(oxan-4-ylmethylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-(piperidin-4-ylmethylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-(thian-4-ylmethylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
• SMILES: O=C(NCC1CC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.O=C(NCC1CCC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.O=C(NCC1CCCC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.O=C(NCC1CCNCC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.O=C(NCC1CCOCC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.O=C(NCC1CCSCC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
• InChI: InChI=1S/C13H22N4O6S.C13H21N3O7S.C13H21N3O6S2.C13H21N3O6S.C12H19N3O6S.C11H17N3O6S/c18-12(15-7-9-3-5-14-6-4-9)11-2-1-10-8-16(11)13(19)17(10)23-24(20,21)22;17-12(14-7-9-3-5-22-6-4-9)11-2-1-10-8-15(11)13(18)16(10)23-24(19,20)21;17-12(14-7-9-3-5-23-6-4-9)11-2-1-10-8-15(11)13(18)16(10)22-24(19,20)21;17-12(14-7-9-3-1-2-4-9)11-6-5-10-8-15(11)13(18)16(10)22-23(19,20)21;16-11(13-6-8-2-1-3-8)10-5-4-9-7-14(10)12(17)15(9)21-22(18,19)20;15-10(12-5-7-1-2-7)9-4-3-8-6-13(9)11(16)14(8)20-21(17,18)19/h9-11,14H,1-8H2,(H,15,18)(H,20,21,22);2*9-11H,1-8H2,(H,14,17)(H,19,20,21);9-11H,1-8H2,(H,14,17)(H,19,20,21);8-10H,1-7H2,(H,13,16)(H,18,19,20);7-9H,1-6H2,(H,12,15)(H,17,18,19)/t4*10-,11+;9-,10+;8-,9+/m111111/s1
• InChIKey: ZOFHSPWSIDFULR-SZVOENGWSA-N
• XLogP: -1.40
• TPSA: 718.76 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 33
• Rotatable Bonds: 30
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2105.36
LogP ≤ 5	-1.40
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-2-(cyclobutylmethylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-(cyclopentylmethylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-(cyclopropylmethylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-(oxan-4-ylmethylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-(piperidin-4-ylmethylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-(thian-4-ylmethylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?

The IUPAC name of [(2S,5R)-2-(cyclobutylmethylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-(cyclopentylmethylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-(cyclopropylmethylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-(oxan-4-ylmethylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-(piperidin-4-ylmethylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-(thian-4-ylmethylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 162174552) is [(2S,5R)-2-(cyclobutylmethylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-(cyclopentylmethylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-(cyclopropylmethylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-(oxan-4-ylmethylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-(piperidin-4-ylmethylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-(thian-4-ylmethylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

What is the SMILES notation for [(2S,5R)-2-(cyclobutylmethylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-(cyclopentylmethylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-(cyclopropylmethylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-(oxan-4-ylmethylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-(piperidin-4-ylmethylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-(thian-4-ylmethylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?

The canonical SMILES for [(2S,5R)-2-(cyclobutylmethylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-(cyclopentylmethylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-(cyclopropylmethylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-(oxan-4-ylmethylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-(piperidin-4-ylmethylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-(thian-4-ylmethylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is O=C(NCC1CC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.O=C(NCC1CCC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.O=C(NCC1CCCC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.O=C(NCC1CCNCC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.O=C(NCC1CCOCC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.O=C(NCC1CCSCC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.

What is the InChIKey of [(2S,5R)-2-(cyclobutylmethylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-(cyclopentylmethylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-(cyclopropylmethylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-(oxan-4-ylmethylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-(piperidin-4-ylmethylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-(thian-4-ylmethylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?

The InChIKey is ZOFHSPWSIDFULR-SZVOENGWSA-N. The full InChI is InChI=1S/C13H22N4O6S.C13H21N3O7S.C13H21N3O6S2.C13H21N3O6S.C12H19N3O6S.C11H17N3O6S/c18-12(15-7-9-3-5-14-6-4-9)11-2-1-10-8-16(11)13(19)17(10)23-24(20,21)22;17-12(14-7-9-3-5-22-6-4-9)11-2-1-10-8-15(11)13(18)16(10)23-24(19,20)21;17-12(14-7-9-3-5-23-6-4-9)11-2-1-10-8-15(11)13(18)16(10)22-24(19,20)21;17-12(14-7-9-3-1-2-4-9)11-6-5-10-8-15(11)13(18)16(10)22-23(19,20)21;16-11(13-6-8-2-1-3-8)10-5-4-9-7-14(10)12(17)15(9)21-22(18,19)20;15-10(12-5-7-1-2-7)9-4-3-8-6-13(9)11(16)14(8)20-21(17,18)19/h9-11,14H,1-8H2,(H,15,18)(H,20,21,22);2*9-11H,1-8H2,(H,14,17)(H,19,20,21);9-11H,1-8H2,(H,14,17)(H,19,20,21);8-10H,1-7H2,(H,13,16)(H,18,19,20);7-9H,1-6H2,(H,12,15)(H,17,18,19)/t4*10-,11+;9-,10+;8-,9+/m111111/s1.

What are the key properties of [(2S,5R)-2-(cyclobutylmethylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-(cyclopentylmethylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-(cyclopropylmethylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-(oxan-4-ylmethylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-(piperidin-4-ylmethylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-(thian-4-ylmethylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?

[(2S,5R)-2-(cyclobutylmethylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-(cyclopentylmethylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-(cyclopropylmethylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-(oxan-4-ylmethylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-(piperidin-4-ylmethylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-(thian-4-ylmethylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 2105.36 g/mol, XLogP of -1.40, 30 rotatable bonds, 13 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,5R)-2-(cyclobutylmethylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-(cyclopentylmethylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-(cyclopropylmethylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-(oxan-4-ylmethylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-(piperidin-4-ylmethylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-(thian-4-ylmethylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 162174552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).