[(2S,5R)-2-[[acetyl(ethyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[[acetyl(methyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[[3-(dimethylamino)-2-oxopropyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[(3,3-dimethyl-2-oxobutyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[[ethyl(propanoyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[[methyl(2-methylpropanoyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[(3-methyl-2-oxopentyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[[methyl(propanoyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-(2-oxopentylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

C106H173N33O63S9 — CID 161145735

IUPAC[(2S,5R)-2-[[acetyl(ethyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[[acetyl(methyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[[3-(dimethylamino)-2-oxopropyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[(3,3-dimethyl-2-oxobutyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[[ethyl(propanoyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[[methyl(2-methylpropanoyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[(3-methyl-2-oxopentyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[[methyl(propanoyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-(2-oxopentylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESCC(=O)N(C)NC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.CC(C)(C)C(=O)CNC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.CC(C)C(=O)N(C)NC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.CCC(=O)N(C)NC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.CCC(=O)N(CC)NC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.CCC(C)C(=O)CNC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.CCCC(=O)CNC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.CCN(NC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O)C(C)=O.CN(C)CC(=O)CNC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/2C13H21N3O7S.3C12H20N4O7S.C12H19N3O7S.2C11H18N4O7S.C10H16N4O7S/c1-13(2,3)10(17)6-14-11(18)9-5-4-8-7-15(9)12(19)16(8)23-24(20,21)22;1-3-8(2)11(17)6-14-12(18)10-5-4-9-7-15(10)13(19)16(9)23-24(20,21)22;1-7(2)11(18)14(3)13-10(17)9-5-4-8-6-15(9)12(19)16(8)23-24(20,21)22;1-14(2)7-9(17)5-13-11(18)10-4-3-8-6-15(10)12(19)16(8)23-24(20,21)22;1-3-10(17)15(4-2)13-11(18)9-6-5-8-7-14(9)12(19)16(8)23-24(20,21)22;1-2-3-9(16)6-13-11(17)10-5-4-8-7-14(10)12(18)15(8)22-23(19,20)21;1-3-9(16)13(2)12-10(17)8-5-4-7-6-14(8)11(18)15(7)22-23(19,20)21;1-3-14(7(2)16)12-10(17)9-5-4-8-6-13(9)11(18)15(8)22-23(19,20)21;1-6(15)12(2)11-9(16)8-4-3-7-5-13(8)10(17)14(7)21-22(18,19)20/h8-9H,4-7H2,1-3H3,(H,14,18)(H,20,21,22);8-10H,3-7H2,1-2H3,(H,14,18)(H,20,21,22);7-9H,4-6H2,1-3H3,(H,13,17)(H,20,21,22);8,10H,3-7H2,1-2H3,(H,13,18)(H,20,21,22);8-9H,3-7H2,1-2H3,(H,13,18)(H,20,21,22);8,10H,2-7H2,1H3,(H,13,17)(H,19,20,21);7-8H,3-6H2,1-2H3,(H,12,17)(H,19,20,21);8-9H,3-6H2,1-2H3,(H,12,17)(H,19,20,21);7-8H,3-5H2,1-2H3,(H,11,16)(H,18,19,20)/t8-,9+;8?,9-,10+;8-,9+;8-,10+;8-,9+;8-,10+;7-,8+;8-,9+;7-,8+/m111111111/s1
InChIKeyUOAFMLMPXGCECV-JYUDMWRWSA-N
MW3206.32 g/mol
LogP-8.16
Rot. Bonds46

About [(2S,5R)-2-[[acetyl(ethyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[[acetyl(methyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[[3-(dimethylamino)-2-oxopropyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[(3,3-dimethyl-2-oxobutyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[[ethyl(propanoyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[[methyl(2-methylpropanoyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[(3-methyl-2-oxopentyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[[methyl(propanoyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-(2-oxopentylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

[(2S,5R)-2-[[acetyl(ethyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[[acetyl(methyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[[3-(dimethylamino)-2-oxopropyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[(3,3-dimethyl-2-oxobutyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[[ethyl(propanoyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[[methyl(2-methylpropanoyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[(3-methyl-2-oxopentyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[[methyl(propanoyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-(2-oxopentylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 161145735) has the molecular formula C106H173N33O63S9 and a molecular weight of 3206.32 g/mol. Its IUPAC name is [(2S,5R)-2-[[acetyl(ethyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[[acetyl(methyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[[3-(dimethylamino)-2-oxopropyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[(3,3-dimethyl-2-oxobutyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[[ethyl(propanoyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[[methyl(2-methylpropanoyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[(3-methyl-2-oxopentyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[[methyl(propanoyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-(2-oxopentylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2S,5R)-2-[[acetyl(ethyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[[acetyl(methyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[[3-(dimethylamino)-2-oxopropyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[(3,3-dimethyl-2-oxobutyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[[ethyl(propanoyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[[methyl(2-methylpropanoyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[(3-methyl-2-oxopentyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[[methyl(propanoyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-(2-oxopentylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
PubChem CID161145735
Molecular FormulaC106H173N33O63S9
Molecular Weight3206.32 g/mol
Exact Mass3203.88
IUPAC Name[(2S,5R)-2-[[acetyl(ethyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[[acetyl(methyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[[3-(dimethylamino)-2-oxopropyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[(3,3-dimethyl-2-oxobutyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[[ethyl(propanoyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[[methyl(2-methylpropanoyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[(3-methyl-2-oxopentyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[[methyl(propanoyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-(2-oxopentylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESCC(=O)N(C)NC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.CC(C)(C)C(=O)CNC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.CC(C)C(=O)N(C)NC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.CCC(=O)N(C)NC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.CCC(=O)N(CC)NC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.CCC(C)C(=O)CNC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.CCCC(=O)CNC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.CCN(NC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O)C(C)=O.CN(C)CC(=O)CNC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/2C13H21N3O7S.3C12H20N4O7S.C12H19N3O7S.2C11H18N4O7S.C10H16N4O7S/c1-13(2,3)10(17)6-14-11(18)9-5-4-8-7-15(9)12(19)16(8)23-24(20,21)22;1-3-8(2)11(17)6-14-12(18)10-5-4-9-7-15(10)13(19)16(9)23-24(20,21)22;1-7(2)11(18)14(3)13-10(17)9-5-4-8-6-15(9)12(19)16(8)23-24(20,21)22;1-14(2)7-9(17)5-13-11(18)10-4-3-8-6-15(10)12(19)16(8)23-24(20,21)22;1-3-10(17)15(4-2)13-11(18)9-6-5-8-7-14(9)12(19)16(8)23-24(20,21)22;1-2-3-9(16)6-13-11(17)10-5-4-8-7-14(10)12(18)15(8)22-23(19,20)21;1-3-9(16)13(2)12-10(17)8-5-4-7-6-14(8)11(18)15(7)22-23(19,20)21;1-3-14(7(2)16)12-10(17)9-5-4-8-6-13(9)11(18)15(8)22-23(19,20)21;1-6(15)12(2)11-9(16)8-4-3-7-5-13(8)10(17)14(7)21-22(18,19)20/h8-9H,4-7H2,1-3H3,(H,14,18)(H,20,21,22);8-10H,3-7H2,1-2H3,(H,14,18)(H,20,21,22);7-9H,4-6H2,1-3H3,(H,13,17)(H,20,21,22);8,10H,3-7H2,1-2H3,(H,13,18)(H,20,21,22);8-9H,3-7H2,1-2H3,(H,13,18)(H,20,21,22);8,10H,2-7H2,1H3,(H,13,17)(H,19,20,21);7-8H,3-6H2,1-2H3,(H,12,17)(H,19,20,21);8-9H,3-6H2,1-2H3,(H,12,17)(H,19,20,21);7-8H,3-5H2,1-2H3,(H,11,16)(H,18,19,20)/t8-,9+;8?,9-,10+;8-,9+;8-,10+;8-,9+;8-,10+;7-,8+;8-,9+;7-,8+/m111111111/s1
InChIKeyUOAFMLMPXGCECV-JYUDMWRWSA-N
XLogP-8.16
TPSA1219.32 Ų
H-Bond Donors18
H-Bond Acceptors55
Rotatable Bonds46
Heavy Atoms211
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003206.32
LogP ≤ 5-8.16
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1055

Computed Properties (RDKit)

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

Analyze [(2S,5R)-2-[[acetyl(ethyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[[acetyl(methyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[[3-(dimethylamino)-2-oxopropyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[(3,3-dimethyl-2-oxobutyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[[ethyl(propanoyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[[methyl(2-methylpropanoyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[(3-methyl-2-oxopentyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[[methyl(propanoyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-(2-oxopentylcarbamoyl)-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-[[acetyl(ethyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[[acetyl(methyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[[3-(dimethylamino)-2-oxopropyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[(3,3-dimethyl-2-oxobutyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[[ethyl(propanoyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[[methyl(2-methylpropanoyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[(3-methyl-2-oxopentyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[[methyl(propanoyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-(2-oxopentylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The IUPAC name of [(2S,5R)-2-[[acetyl(ethyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[[acetyl(methyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[[3-(dimethylamino)-2-oxopropyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[(3,3-dimethyl-2-oxobutyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[[ethyl(propanoyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[[methyl(2-methylpropanoyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[(3-methyl-2-oxopentyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[[methyl(propanoyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-(2-oxopentylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 161145735) is [(2S,5R)-2-[[acetyl(ethyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[[acetyl(methyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[[3-(dimethylamino)-2-oxopropyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[(3,3-dimethyl-2-oxobutyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[[ethyl(propanoyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[[methyl(2-methylpropanoyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[(3-methyl-2-oxopentyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[[methyl(propanoyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-(2-oxopentylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.
What is the SMILES notation for [(2S,5R)-2-[[acetyl(ethyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[[acetyl(methyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[[3-(dimethylamino)-2-oxopropyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[(3,3-dimethyl-2-oxobutyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[[ethyl(propanoyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[[methyl(2-methylpropanoyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[(3-methyl-2-oxopentyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[[methyl(propanoyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-(2-oxopentylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The canonical SMILES for [(2S,5R)-2-[[acetyl(ethyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[[acetyl(methyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[[3-(dimethylamino)-2-oxopropyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[(3,3-dimethyl-2-oxobutyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[[ethyl(propanoyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[[methyl(2-methylpropanoyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[(3-methyl-2-oxopentyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[[methyl(propanoyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-(2-oxopentylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is CC(=O)N(C)NC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.CC(C)(C)C(=O)CNC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.CC(C)C(=O)N(C)NC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.CCC(=O)N(C)NC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.CCC(=O)N(CC)NC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.CCC(C)C(=O)CNC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.CCCC(=O)CNC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.CCN(NC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O)C(C)=O.CN(C)CC(=O)CNC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.
What is the InChIKey of [(2S,5R)-2-[[acetyl(ethyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[[acetyl(methyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[[3-(dimethylamino)-2-oxopropyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[(3,3-dimethyl-2-oxobutyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[[ethyl(propanoyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[[methyl(2-methylpropanoyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[(3-methyl-2-oxopentyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[[methyl(propanoyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-(2-oxopentylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is UOAFMLMPXGCECV-JYUDMWRWSA-N. The full InChI is InChI=1S/2C13H21N3O7S.3C12H20N4O7S.C12H19N3O7S.2C11H18N4O7S.C10H16N4O7S/c1-13(2,3)10(17)6-14-11(18)9-5-4-8-7-15(9)12(19)16(8)23-24(20,21)22;1-3-8(2)11(17)6-14-12(18)10-5-4-9-7-15(10)13(19)16(9)23-24(20,21)22;1-7(2)11(18)14(3)13-10(17)9-5-4-8-6-15(9)12(19)16(8)23-24(20,21)22;1-14(2)7-9(17)5-13-11(18)10-4-3-8-6-15(10)12(19)16(8)23-24(20,21)22;1-3-10(17)15(4-2)13-11(18)9-6-5-8-7-14(9)12(19)16(8)23-24(20,21)22;1-2-3-9(16)6-13-11(17)10-5-4-8-7-14(10)12(18)15(8)22-23(19,20)21;1-3-9(16)13(2)12-10(17)8-5-4-7-6-14(8)11(18)15(7)22-23(19,20)21;1-3-14(7(2)16)12-10(17)9-5-4-8-6-13(9)11(18)15(8)22-23(19,20)21;1-6(15)12(2)11-9(16)8-4-3-7-5-13(8)10(17)14(7)21-22(18,19)20/h8-9H,4-7H2,1-3H3,(H,14,18)(H,20,21,22);8-10H,3-7H2,1-2H3,(H,14,18)(H,20,21,22);7-9H,4-6H2,1-3H3,(H,13,17)(H,20,21,22);8,10H,3-7H2,1-2H3,(H,13,18)(H,20,21,22);8-9H,3-7H2,1-2H3,(H,13,18)(H,20,21,22);8,10H,2-7H2,1H3,(H,13,17)(H,19,20,21);7-8H,3-6H2,1-2H3,(H,12,17)(H,19,20,21);8-9H,3-6H2,1-2H3,(H,12,17)(H,19,20,21);7-8H,3-5H2,1-2H3,(H,11,16)(H,18,19,20)/t8-,9+;8?,9-,10+;8-,9+;8-,10+;8-,9+;8-,10+;7-,8+;8-,9+;7-,8+/m111111111/s1.
What are the key properties of [(2S,5R)-2-[[acetyl(ethyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[[acetyl(methyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[[3-(dimethylamino)-2-oxopropyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[(3,3-dimethyl-2-oxobutyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[[ethyl(propanoyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[[methyl(2-methylpropanoyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[(3-methyl-2-oxopentyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[[methyl(propanoyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-(2-oxopentylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
[(2S,5R)-2-[[acetyl(ethyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[[acetyl(methyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[[3-(dimethylamino)-2-oxopropyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[(3,3-dimethyl-2-oxobutyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[[ethyl(propanoyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[[methyl(2-methylpropanoyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[(3-methyl-2-oxopentyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[[methyl(propanoyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-(2-oxopentylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 3206.32 g/mol, XLogP of -8.16, 46 rotatable bonds, 18 hydrogen bond donors, and 55 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-2-[[acetyl(ethyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[[acetyl(methyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[[3-(dimethylamino)-2-oxopropyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[(3,3-dimethyl-2-oxobutyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[[ethyl(propanoyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[[methyl(2-methylpropanoyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[(3-methyl-2-oxopentyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[[methyl(propanoyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-(2-oxopentylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 161145735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).