[(2S,5R)-2-[(1,1-dioxo-1,4-thiazinan-4-yl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-(morpholin-4-ylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-[(2-oxopiperidin-1-yl)carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-(piperazin-1-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-(piperidin-1-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-(pyrrolidin-1-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-(thiomorpholin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

C79H129N29O46S9 — CID 161001814

IUPAC[(2S,5R)-2-[(1,1-dioxo-1,4-thiazinan-4-yl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-(morpholin-4-ylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-[(2-oxopiperidin-1-yl)carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-(piperazin-1-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-(piperidin-1-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-(pyrrolidin-1-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-(thiomorpholin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESO=C(NN1CCCC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.O=C(NN1CCCCC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.O=C(NN1CCCCC1=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.O=C(NN1CCNCC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.O=C(NN1CCOCC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.O=C(NN1CCS(=O)(=O)CC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.O=C(NN1CCSCC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C12H18N4O7S.C12H20N4O6S.C11H19N5O6S.C11H18N4O8S2.C11H18N4O7S.C11H18N4O6S2.C11H18N4O6S/c17-10-3-1-2-6-15(10)13-11(18)9-5-4-8-7-14(9)12(19)16(8)23-24(20,21)22;17-11(13-14-6-2-1-3-7-14)10-5-4-9-8-15(10)12(18)16(9)22-23(19,20)21;17-10(13-14-5-3-12-4-6-14)9-2-1-8-7-15(9)11(18)16(8)22-23(19,20)21;16-10(12-13-3-5-24(18,19)6-4-13)9-2-1-8-7-14(9)11(17)15(8)23-25(20,21)22;16-10(12-13-3-5-21-6-4-13)9-2-1-8-7-14(9)11(17)15(8)22-23(18,19)20;16-10(12-13-3-5-22-6-4-13)9-2-1-8-7-14(9)11(17)15(8)21-23(18,19)20;16-10(12-13-5-1-2-6-13)9-4-3-8-7-14(9)11(17)15(8)21-22(18,19)20/h8-9H,1-7H2,(H,13,18)(H,20,21,22);9-10H,1-8H2,(H,13,17)(H,19,20,21);8-9,12H,1-7H2,(H,13,17)(H,19,20,21);8-9H,1-7H2,(H,12,16)(H,20,21,22);2*8-9H,1-7H2,(H,12,16)(H,18,19,20);8-9H,1-7H2,(H,12,16)(H,18,19,20)/t8-,9+;9-,10+;5*8-,9+/m1111111/s1
InChIKeyTVZDTZLHEIDPNB-XDCBZHQQSA-N
MW2509.66 g/mol
LogP-9.24
Rot. Bonds28

About [(2S,5R)-2-[(1,1-dioxo-1,4-thiazinan-4-yl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-(morpholin-4-ylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-[(2-oxopiperidin-1-yl)carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-(piperazin-1-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-(piperidin-1-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-(pyrrolidin-1-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-(thiomorpholin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

[(2S,5R)-2-[(1,1-dioxo-1,4-thiazinan-4-yl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-(morpholin-4-ylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-[(2-oxopiperidin-1-yl)carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-(piperazin-1-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-(piperidin-1-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-(pyrrolidin-1-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-(thiomorpholin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 161001814) has the molecular formula C79H129N29O46S9 and a molecular weight of 2509.66 g/mol. Its IUPAC name is [(2S,5R)-2-[(1,1-dioxo-1,4-thiazinan-4-yl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-(morpholin-4-ylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-[(2-oxopiperidin-1-yl)carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-(piperazin-1-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-(piperidin-1-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-(pyrrolidin-1-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-(thiomorpholin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2S,5R)-2-[(1,1-dioxo-1,4-thiazinan-4-yl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-(morpholin-4-ylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-[(2-oxopiperidin-1-yl)carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-(piperazin-1-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-(piperidin-1-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-(pyrrolidin-1-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-(thiomorpholin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
PubChem CID161001814
Molecular FormulaC79H129N29O46S9
Molecular Weight2509.66 g/mol
Exact Mass2507.61
IUPAC Name[(2S,5R)-2-[(1,1-dioxo-1,4-thiazinan-4-yl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-(morpholin-4-ylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-[(2-oxopiperidin-1-yl)carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-(piperazin-1-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-(piperidin-1-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-(pyrrolidin-1-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-(thiomorpholin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESO=C(NN1CCCC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.O=C(NN1CCCCC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.O=C(NN1CCCCC1=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.O=C(NN1CCNCC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.O=C(NN1CCOCC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.O=C(NN1CCS(=O)(=O)CC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.O=C(NN1CCSCC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C12H18N4O7S.C12H20N4O6S.C11H19N5O6S.C11H18N4O8S2.C11H18N4O7S.C11H18N4O6S2.C11H18N4O6S/c17-10-3-1-2-6-15(10)13-11(18)9-5-4-8-7-14(9)12(19)16(8)23-24(20,21)22;17-11(13-14-6-2-1-3-7-14)10-5-4-9-8-15(10)12(18)16(9)22-23(19,20)21;17-10(13-14-5-3-12-4-6-14)9-2-1-8-7-15(9)11(18)16(8)22-23(19,20)21;16-10(12-13-3-5-24(18,19)6-4-13)9-2-1-8-7-14(9)11(17)15(8)23-25(20,21)22;16-10(12-13-3-5-21-6-4-13)9-2-1-8-7-14(9)11(17)15(8)22-23(18,19)20;16-10(12-13-3-5-22-6-4-13)9-2-1-8-7-14(9)11(17)15(8)21-23(18,19)20;16-10(12-13-5-1-2-6-13)9-4-3-8-7-14(9)11(17)15(8)21-22(18,19)20/h8-9H,1-7H2,(H,13,18)(H,20,21,22);9-10H,1-8H2,(H,13,17)(H,19,20,21);8-9,12H,1-7H2,(H,13,17)(H,19,20,21);8-9H,1-7H2,(H,12,16)(H,20,21,22);2*8-9H,1-7H2,(H,12,16)(H,18,19,20);8-9H,1-7H2,(H,12,16)(H,18,19,20)/t8-,9+;9-,10+;5*8-,9+/m1111111/s1
InChIKeyTVZDTZLHEIDPNB-XDCBZHQQSA-N
XLogP-9.24
TPSA908.90 Ų
H-Bond Donors15
H-Bond Acceptors47
Rotatable Bonds28
Heavy Atoms163
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002509.66
LogP ≤ 5-9.24
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1047

Computed Properties (RDKit)

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

Analyze [(2S,5R)-2-[(1,1-dioxo-1,4-thiazinan-4-yl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-(morpholin-4-ylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-[(2-oxopiperidin-1-yl)carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-(piperazin-1-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-(piperidin-1-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-(pyrrolidin-1-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-(thiomorpholin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-2-[(1,1-dioxo-1,4-thiazinan-4-yl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-(morpholin-4-ylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-[(2-oxopiperidin-1-yl)carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-(piperazin-1-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-(piperidin-1-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-(pyrrolidin-1-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-(thiomorpholin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The IUPAC name of [(2S,5R)-2-[(1,1-dioxo-1,4-thiazinan-4-yl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-(morpholin-4-ylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-[(2-oxopiperidin-1-yl)carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-(piperazin-1-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-(piperidin-1-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-(pyrrolidin-1-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-(thiomorpholin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 161001814) is [(2S,5R)-2-[(1,1-dioxo-1,4-thiazinan-4-yl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-(morpholin-4-ylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-[(2-oxopiperidin-1-yl)carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-(piperazin-1-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-(piperidin-1-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-(pyrrolidin-1-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-(thiomorpholin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.
What is the SMILES notation for [(2S,5R)-2-[(1,1-dioxo-1,4-thiazinan-4-yl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-(morpholin-4-ylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-[(2-oxopiperidin-1-yl)carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-(piperazin-1-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-(piperidin-1-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-(pyrrolidin-1-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-(thiomorpholin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The canonical SMILES for [(2S,5R)-2-[(1,1-dioxo-1,4-thiazinan-4-yl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-(morpholin-4-ylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-[(2-oxopiperidin-1-yl)carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-(piperazin-1-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-(piperidin-1-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-(pyrrolidin-1-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-(thiomorpholin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is O=C(NN1CCCC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.O=C(NN1CCCCC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.O=C(NN1CCCCC1=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.O=C(NN1CCNCC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.O=C(NN1CCOCC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.O=C(NN1CCS(=O)(=O)CC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.O=C(NN1CCSCC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.
What is the InChIKey of [(2S,5R)-2-[(1,1-dioxo-1,4-thiazinan-4-yl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-(morpholin-4-ylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-[(2-oxopiperidin-1-yl)carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-(piperazin-1-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-(piperidin-1-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-(pyrrolidin-1-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-(thiomorpholin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is TVZDTZLHEIDPNB-XDCBZHQQSA-N. The full InChI is InChI=1S/C12H18N4O7S.C12H20N4O6S.C11H19N5O6S.C11H18N4O8S2.C11H18N4O7S.C11H18N4O6S2.C11H18N4O6S/c17-10-3-1-2-6-15(10)13-11(18)9-5-4-8-7-14(9)12(19)16(8)23-24(20,21)22;17-11(13-14-6-2-1-3-7-14)10-5-4-9-8-15(10)12(18)16(9)22-23(19,20)21;17-10(13-14-5-3-12-4-6-14)9-2-1-8-7-15(9)11(18)16(8)22-23(19,20)21;16-10(12-13-3-5-24(18,19)6-4-13)9-2-1-8-7-14(9)11(17)15(8)23-25(20,21)22;16-10(12-13-3-5-21-6-4-13)9-2-1-8-7-14(9)11(17)15(8)22-23(18,19)20;16-10(12-13-3-5-22-6-4-13)9-2-1-8-7-14(9)11(17)15(8)21-23(18,19)20;16-10(12-13-5-1-2-6-13)9-4-3-8-7-14(9)11(17)15(8)21-22(18,19)20/h8-9H,1-7H2,(H,13,18)(H,20,21,22);9-10H,1-8H2,(H,13,17)(H,19,20,21);8-9,12H,1-7H2,(H,13,17)(H,19,20,21);8-9H,1-7H2,(H,12,16)(H,20,21,22);2*8-9H,1-7H2,(H,12,16)(H,18,19,20);8-9H,1-7H2,(H,12,16)(H,18,19,20)/t8-,9+;9-,10+;5*8-,9+/m1111111/s1.
What are the key properties of [(2S,5R)-2-[(1,1-dioxo-1,4-thiazinan-4-yl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-(morpholin-4-ylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-[(2-oxopiperidin-1-yl)carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-(piperazin-1-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-(piperidin-1-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-(pyrrolidin-1-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-(thiomorpholin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
[(2S,5R)-2-[(1,1-dioxo-1,4-thiazinan-4-yl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-(morpholin-4-ylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-[(2-oxopiperidin-1-yl)carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-(piperazin-1-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-(piperidin-1-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-(pyrrolidin-1-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-(thiomorpholin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 2509.66 g/mol, XLogP of -9.24, 28 rotatable bonds, 15 hydrogen bond donors, and 47 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-2-[(1,1-dioxo-1,4-thiazinan-4-yl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-(morpholin-4-ylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-[(2-oxopiperidin-1-yl)carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-(piperazin-1-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-(piperidin-1-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-(pyrrolidin-1-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-(thiomorpholin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 161001814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).