[(2S,5R)-2-[[3-(1-methylpiperidin-2-yl)-2-oxopropyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[[3-(1-methylpiperidin-4-yl)-2-oxopropyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[(3-morpholin-4-yl-2-oxopropyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-[(2-oxo-3-piperazin-1-ylpropyl)carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-[(2-oxo-3-piperidin-3-ylpropyl)carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-[(2-oxo-3-piperidin-4-ylpropyl)carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-[(2-oxo-3-pyrrolidin-1-ylpropyl)carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

C104H167N29O50S7 — CID 157199159

IUPAC[(2S,5R)-2-[[3-(1-methylpiperidin-2-yl)-2-oxopropyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[[3-(1-methylpiperidin-4-yl)-2-oxopropyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[(3-morpholin-4-yl-2-oxopropyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-[(2-oxo-3-piperazin-1-ylpropyl)carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-[(2-oxo-3-piperidin-3-ylpropyl)carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-[(2-oxo-3-piperidin-4-ylpropyl)carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-[(2-oxo-3-pyrrolidin-1-ylpropyl)carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESCN1CCC(CC(=O)CNC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3OS(=O)(=O)O)CC1.CN1CCCCC1CC(=O)CNC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.O=C(CNC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O)CC1CCCNC1.O=C(CNC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O)CC1CCNCC1.O=C(CNC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O)CN1CCCC1.O=C(CNC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O)CN1CCNCC1.O=C(CNC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O)CN1CCOCC1
InChIInChI=1S/2C16H26N4O7S.2C15H24N4O7S.C14H23N5O7S.C14H22N4O8S.C14H22N4O7S/c1-18-6-4-11(5-7-18)8-13(21)9-17-15(22)14-3-2-12-10-19(14)16(23)20(12)27-28(24,25)26;1-18-7-3-2-4-11(18)8-13(21)9-17-15(22)14-6-5-12-10-19(14)16(23)20(12)27-28(24,25)26;20-12(7-10-3-5-16-6-4-10)8-17-14(21)13-2-1-11-9-18(13)15(22)19(11)26-27(23,24)25;20-12(6-10-2-1-5-16-7-10)8-17-14(21)13-4-3-11-9-18(13)15(22)19(11)26-27(23,24)25;20-11(9-17-5-3-15-4-6-17)7-16-13(21)12-2-1-10-8-18(12)14(22)19(10)26-27(23,24)25;19-11(9-16-3-5-25-6-4-16)7-15-13(20)12-2-1-10-8-17(12)14(21)18(10)26-27(22,23)24;19-11(9-16-5-1-2-6-16)7-15-13(20)12-4-3-10-8-17(12)14(21)18(10)25-26(22,23)24/h2*11-12,14H,2-10H2,1H3,(H,17,22)(H,24,25,26);2*10-11,13,16H,1-9H2,(H,17,21)(H,23,24,25);10,12,15H,1-9H2,(H,16,21)(H,23,24,25);10,12H,1-9H2,(H,15,20)(H,22,23,24);10,12H,1-9H2,(H,15,20)(H,22,23,24)/t12-,14+;11?,12-,14+;11-,13+;10?,11-,13+;3*10-,12+/m1111111/s1
InChIKeyAQPFZILZMDHCET-UPKHFZEQSA-N
MW2848.10 g/mol
LogP-8.56
Rot. Bonds49

About [(2S,5R)-2-[[3-(1-methylpiperidin-2-yl)-2-oxopropyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[[3-(1-methylpiperidin-4-yl)-2-oxopropyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[(3-morpholin-4-yl-2-oxopropyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-[(2-oxo-3-piperazin-1-ylpropyl)carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-[(2-oxo-3-piperidin-3-ylpropyl)carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-[(2-oxo-3-piperidin-4-ylpropyl)carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-[(2-oxo-3-pyrrolidin-1-ylpropyl)carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

[(2S,5R)-2-[[3-(1-methylpiperidin-2-yl)-2-oxopropyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[[3-(1-methylpiperidin-4-yl)-2-oxopropyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[(3-morpholin-4-yl-2-oxopropyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-[(2-oxo-3-piperazin-1-ylpropyl)carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-[(2-oxo-3-piperidin-3-ylpropyl)carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-[(2-oxo-3-piperidin-4-ylpropyl)carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-[(2-oxo-3-pyrrolidin-1-ylpropyl)carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 157199159) has the molecular formula C104H167N29O50S7 and a molecular weight of 2848.10 g/mol. Its IUPAC name is [(2S,5R)-2-[[3-(1-methylpiperidin-2-yl)-2-oxopropyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[[3-(1-methylpiperidin-4-yl)-2-oxopropyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[(3-morpholin-4-yl-2-oxopropyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-[(2-oxo-3-piperazin-1-ylpropyl)carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-[(2-oxo-3-piperidin-3-ylpropyl)carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-[(2-oxo-3-piperidin-4-ylpropyl)carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-[(2-oxo-3-pyrrolidin-1-ylpropyl)carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2S,5R)-2-[[3-(1-methylpiperidin-2-yl)-2-oxopropyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[[3-(1-methylpiperidin-4-yl)-2-oxopropyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[(3-morpholin-4-yl-2-oxopropyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-[(2-oxo-3-piperazin-1-ylpropyl)carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-[(2-oxo-3-piperidin-3-ylpropyl)carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-[(2-oxo-3-piperidin-4-ylpropyl)carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-[(2-oxo-3-pyrrolidin-1-ylpropyl)carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
PubChem CID157199159
Molecular FormulaC104H167N29O50S7
Molecular Weight2848.10 g/mol
Exact Mass2845.95
IUPAC Name[(2S,5R)-2-[[3-(1-methylpiperidin-2-yl)-2-oxopropyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[[3-(1-methylpiperidin-4-yl)-2-oxopropyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[(3-morpholin-4-yl-2-oxopropyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-[(2-oxo-3-piperazin-1-ylpropyl)carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-[(2-oxo-3-piperidin-3-ylpropyl)carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-[(2-oxo-3-piperidin-4-ylpropyl)carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-[(2-oxo-3-pyrrolidin-1-ylpropyl)carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESCN1CCC(CC(=O)CNC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3OS(=O)(=O)O)CC1.CN1CCCCC1CC(=O)CNC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.O=C(CNC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O)CC1CCCNC1.O=C(CNC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O)CC1CCNCC1.O=C(CNC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O)CN1CCCC1.O=C(CNC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O)CN1CCNCC1.O=C(CNC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O)CN1CCOCC1
InChIInChI=1S/2C16H26N4O7S.2C15H24N4O7S.C14H23N5O7S.C14H22N4O8S.C14H22N4O7S/c1-18-6-4-11(5-7-18)8-13(21)9-17-15(22)14-3-2-12-10-19(14)16(23)20(12)27-28(24,25)26;1-18-7-3-2-4-11(18)8-13(21)9-17-15(22)14-6-5-12-10-19(14)16(23)20(12)27-28(24,25)26;20-12(7-10-3-5-16-6-4-10)8-17-14(21)13-2-1-11-9-18(13)15(22)19(11)26-27(23,24)25;20-12(6-10-2-1-5-16-7-10)8-17-14(21)13-4-3-11-9-18(13)15(22)19(11)26-27(23,24)25;20-11(9-17-5-3-15-4-6-17)7-16-13(21)12-2-1-10-8-18(12)14(22)19(10)26-27(23,24)25;19-11(9-16-3-5-25-6-4-16)7-15-13(20)12-2-1-10-8-17(12)14(21)18(10)26-27(22,23)24;19-11(9-16-5-1-2-6-16)7-15-13(20)12-4-3-10-8-17(12)14(21)18(10)25-26(22,23)24/h2*11-12,14H,2-10H2,1H3,(H,17,22)(H,24,25,26);2*10-11,13,16H,1-9H2,(H,17,21)(H,23,24,25);10,12,15H,1-9H2,(H,16,21)(H,23,24,25);10,12H,1-9H2,(H,15,20)(H,22,23,24);10,12H,1-9H2,(H,15,20)(H,22,23,24)/t12-,14+;11?,12-,14+;11-,13+;10?,11-,13+;3*10-,12+/m1111111/s1
InChIKeyAQPFZILZMDHCET-UPKHFZEQSA-N
XLogP-8.56
TPSA994.76 Ų
H-Bond Donors17
H-Bond Acceptors51
Rotatable Bonds49
Heavy Atoms190
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002848.10
LogP ≤ 5-8.56
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1051

Computed Properties (RDKit)

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

Analyze [(2S,5R)-2-[[3-(1-methylpiperidin-2-yl)-2-oxopropyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[[3-(1-methylpiperidin-4-yl)-2-oxopropyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[(3-morpholin-4-yl-2-oxopropyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-[(2-oxo-3-piperazin-1-ylpropyl)carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-[(2-oxo-3-piperidin-3-ylpropyl)carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-[(2-oxo-3-piperidin-4-ylpropyl)carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-[(2-oxo-3-pyrrolidin-1-ylpropyl)carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-2-[[3-(1-methylpiperidin-2-yl)-2-oxopropyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[[3-(1-methylpiperidin-4-yl)-2-oxopropyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[(3-morpholin-4-yl-2-oxopropyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-[(2-oxo-3-piperazin-1-ylpropyl)carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-[(2-oxo-3-piperidin-3-ylpropyl)carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-[(2-oxo-3-piperidin-4-ylpropyl)carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-[(2-oxo-3-pyrrolidin-1-ylpropyl)carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The IUPAC name of [(2S,5R)-2-[[3-(1-methylpiperidin-2-yl)-2-oxopropyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[[3-(1-methylpiperidin-4-yl)-2-oxopropyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[(3-morpholin-4-yl-2-oxopropyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-[(2-oxo-3-piperazin-1-ylpropyl)carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-[(2-oxo-3-piperidin-3-ylpropyl)carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-[(2-oxo-3-piperidin-4-ylpropyl)carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-[(2-oxo-3-pyrrolidin-1-ylpropyl)carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 157199159) is [(2S,5R)-2-[[3-(1-methylpiperidin-2-yl)-2-oxopropyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[[3-(1-methylpiperidin-4-yl)-2-oxopropyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[(3-morpholin-4-yl-2-oxopropyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-[(2-oxo-3-piperazin-1-ylpropyl)carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-[(2-oxo-3-piperidin-3-ylpropyl)carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-[(2-oxo-3-piperidin-4-ylpropyl)carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-[(2-oxo-3-pyrrolidin-1-ylpropyl)carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.
What is the SMILES notation for [(2S,5R)-2-[[3-(1-methylpiperidin-2-yl)-2-oxopropyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[[3-(1-methylpiperidin-4-yl)-2-oxopropyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[(3-morpholin-4-yl-2-oxopropyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-[(2-oxo-3-piperazin-1-ylpropyl)carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-[(2-oxo-3-piperidin-3-ylpropyl)carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-[(2-oxo-3-piperidin-4-ylpropyl)carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-[(2-oxo-3-pyrrolidin-1-ylpropyl)carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The canonical SMILES for [(2S,5R)-2-[[3-(1-methylpiperidin-2-yl)-2-oxopropyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[[3-(1-methylpiperidin-4-yl)-2-oxopropyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[(3-morpholin-4-yl-2-oxopropyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-[(2-oxo-3-piperazin-1-ylpropyl)carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-[(2-oxo-3-piperidin-3-ylpropyl)carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-[(2-oxo-3-piperidin-4-ylpropyl)carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-[(2-oxo-3-pyrrolidin-1-ylpropyl)carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is CN1CCC(CC(=O)CNC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3OS(=O)(=O)O)CC1.CN1CCCCC1CC(=O)CNC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.O=C(CNC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O)CC1CCCNC1.O=C(CNC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O)CC1CCNCC1.O=C(CNC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O)CN1CCCC1.O=C(CNC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O)CN1CCNCC1.O=C(CNC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O)CN1CCOCC1.
What is the InChIKey of [(2S,5R)-2-[[3-(1-methylpiperidin-2-yl)-2-oxopropyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[[3-(1-methylpiperidin-4-yl)-2-oxopropyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[(3-morpholin-4-yl-2-oxopropyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-[(2-oxo-3-piperazin-1-ylpropyl)carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-[(2-oxo-3-piperidin-3-ylpropyl)carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-[(2-oxo-3-piperidin-4-ylpropyl)carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-[(2-oxo-3-pyrrolidin-1-ylpropyl)carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is AQPFZILZMDHCET-UPKHFZEQSA-N. The full InChI is InChI=1S/2C16H26N4O7S.2C15H24N4O7S.C14H23N5O7S.C14H22N4O8S.C14H22N4O7S/c1-18-6-4-11(5-7-18)8-13(21)9-17-15(22)14-3-2-12-10-19(14)16(23)20(12)27-28(24,25)26;1-18-7-3-2-4-11(18)8-13(21)9-17-15(22)14-6-5-12-10-19(14)16(23)20(12)27-28(24,25)26;20-12(7-10-3-5-16-6-4-10)8-17-14(21)13-2-1-11-9-18(13)15(22)19(11)26-27(23,24)25;20-12(6-10-2-1-5-16-7-10)8-17-14(21)13-4-3-11-9-18(13)15(22)19(11)26-27(23,24)25;20-11(9-17-5-3-15-4-6-17)7-16-13(21)12-2-1-10-8-18(12)14(22)19(10)26-27(23,24)25;19-11(9-16-3-5-25-6-4-16)7-15-13(20)12-2-1-10-8-17(12)14(21)18(10)26-27(22,23)24;19-11(9-16-5-1-2-6-16)7-15-13(20)12-4-3-10-8-17(12)14(21)18(10)25-26(22,23)24/h2*11-12,14H,2-10H2,1H3,(H,17,22)(H,24,25,26);2*10-11,13,16H,1-9H2,(H,17,21)(H,23,24,25);10,12,15H,1-9H2,(H,16,21)(H,23,24,25);10,12H,1-9H2,(H,15,20)(H,22,23,24);10,12H,1-9H2,(H,15,20)(H,22,23,24)/t12-,14+;11?,12-,14+;11-,13+;10?,11-,13+;3*10-,12+/m1111111/s1.
What are the key properties of [(2S,5R)-2-[[3-(1-methylpiperidin-2-yl)-2-oxopropyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[[3-(1-methylpiperidin-4-yl)-2-oxopropyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[(3-morpholin-4-yl-2-oxopropyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-[(2-oxo-3-piperazin-1-ylpropyl)carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-[(2-oxo-3-piperidin-3-ylpropyl)carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-[(2-oxo-3-piperidin-4-ylpropyl)carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-[(2-oxo-3-pyrrolidin-1-ylpropyl)carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
[(2S,5R)-2-[[3-(1-methylpiperidin-2-yl)-2-oxopropyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[[3-(1-methylpiperidin-4-yl)-2-oxopropyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[(3-morpholin-4-yl-2-oxopropyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-[(2-oxo-3-piperazin-1-ylpropyl)carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-[(2-oxo-3-piperidin-3-ylpropyl)carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-[(2-oxo-3-piperidin-4-ylpropyl)carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-[(2-oxo-3-pyrrolidin-1-ylpropyl)carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 2848.10 g/mol, XLogP of -8.56, 49 rotatable bonds, 17 hydrogen bond donors, and 51 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-2-[[3-(1-methylpiperidin-2-yl)-2-oxopropyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[[3-(1-methylpiperidin-4-yl)-2-oxopropyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[(3-morpholin-4-yl-2-oxopropyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-[(2-oxo-3-piperazin-1-ylpropyl)carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-[(2-oxo-3-piperidin-3-ylpropyl)carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-[(2-oxo-3-piperidin-4-ylpropyl)carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-[(2-oxo-3-pyrrolidin-1-ylpropyl)carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 157199159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).