[(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-[[ethyl(propanoyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[(3-methyl-2-oxobutyl)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-oxobutylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino] acetate

C76H121N25O50S7 — CID 158166830

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-[[ethyl(propanoyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[(3-methyl-2-oxobutyl)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-oxobutylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino] acetate
SMILESCC(=O)N(C)NC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.CC(=O)ONC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.CC(C)C(=O)CNC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.CCC(=O)CNC(=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.CCN(NC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O)C(C)=O
InChIInChI=1S/C12H20N4O7S.C12H19N3O7S.2C11H18N4O7S.C11H17N3O7S.C10H16N4O7S.C9H13N3O8S/c1-3-10(17)15(4-2)13-11(18)9-6-5-8-7-14(9)12(19)16(8)23-24(20,21)22;1-7(2)10(16)5-13-11(17)9-4-3-8-6-14(9)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;1-2-8(15)5-12-10(16)9-4-3-7-6-13(9)11(17)14(7)21-22(18,19)20;1-6(15)12(2)11-9(16)8-4-3-7-5-13(8)10(17)14(7)21-22(18,19)20;1-5(13)19-10-8(14)7-3-2-6-4-11(7)9(15)12(6)20-21(16,17)18/h8-9H,3-7H2,1-2H3,(H,13,18)(H,20,21,22);7-9H,3-6H2,1-2H3,(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);7,9H,2-6H2,1H3,(H,12,16)(H,18,19,20);7-8H,3-5H2,1-2H3,(H,11,16)(H,18,19,20);6-7H,2-4H2,1H3,(H,10,14)(H,16,17,18)/t2*8-,9+;7-,8+;8-,9+;7-,9+;7-,8+;6-,7+/m1111111/s1
InChIKeyFWYFQIBMYMBRRD-CANDEDTKSA-N
MW2409.40 g/mol
LogP-7.44
Rot. Bonds31

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-[[ethyl(propanoyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[(3-methyl-2-oxobutyl)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-oxobutylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino] acetate

[(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-[[ethyl(propanoyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[(3-methyl-2-oxobutyl)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-oxobutylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino] acetate (PubChem CID 158166830) has the molecular formula C76H121N25O50S7 and a molecular weight of 2409.40 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-[[ethyl(propanoyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[(3-methyl-2-oxobutyl)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-oxobutylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino] acetate.

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-[[ethyl(propanoyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[(3-methyl-2-oxobutyl)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-oxobutylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino] acetate
PubChem CID158166830
Molecular FormulaC76H121N25O50S7
Molecular Weight2409.40 g/mol
Exact Mass2407.57
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-[[ethyl(propanoyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[(3-methyl-2-oxobutyl)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-oxobutylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino] acetate
SMILESCC(=O)N(C)NC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.CC(=O)ONC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.CC(C)C(=O)CNC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.CCC(=O)CNC(=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.CCN(NC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O)C(C)=O
InChIInChI=1S/C12H20N4O7S.C12H19N3O7S.2C11H18N4O7S.C11H17N3O7S.C10H16N4O7S.C9H13N3O8S/c1-3-10(17)15(4-2)13-11(18)9-6-5-8-7-14(9)12(19)16(8)23-24(20,21)22;1-7(2)10(16)5-13-11(17)9-4-3-8-6-14(9)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;1-2-8(15)5-12-10(16)9-4-3-7-6-13(9)11(17)14(7)21-22(18,19)20;1-6(15)12(2)11-9(16)8-4-3-7-5-13(8)10(17)14(7)21-22(18,19)20;1-5(13)19-10-8(14)7-3-2-6-4-11(7)9(15)12(6)20-21(16,17)18/h8-9H,3-7H2,1-2H3,(H,13,18)(H,20,21,22);7-9H,3-6H2,1-2H3,(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);7,9H,2-6H2,1H3,(H,12,16)(H,18,19,20);7-8H,3-5H2,1-2H3,(H,11,16)(H,18,19,20);6-7H,2-4H2,1H3,(H,10,14)(H,16,17,18)/t2*8-,9+;7-,8+;8-,9+;7-,9+;7-,8+;6-,7+/m1111111/s1
InChIKeyFWYFQIBMYMBRRD-CANDEDTKSA-N
XLogP-7.44
TPSA955.43 Ų
H-Bond Donors14
H-Bond Acceptors43
Rotatable Bonds31
Heavy Atoms158
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002409.40
LogP ≤ 5-7.44
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1043

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-[[ethyl(propanoyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[(3-methyl-2-oxobutyl)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-oxobutylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-[[ethyl(propanoyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[(3-methyl-2-oxobutyl)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-oxobutylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino] acetate?
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-[[ethyl(propanoyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[(3-methyl-2-oxobutyl)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-oxobutylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino] acetate (CID 158166830) 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-[[ethyl(propanoyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[(3-methyl-2-oxobutyl)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-oxobutylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino] acetate.
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-[[ethyl(propanoyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[(3-methyl-2-oxobutyl)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-oxobutylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino] acetate?
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-[[ethyl(propanoyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[(3-methyl-2-oxobutyl)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-oxobutylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino] acetate is CC(=O)N(C)NC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.CC(=O)ONC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.CC(C)C(=O)CNC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.CCC(=O)CNC(=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.CCN(NC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O)C(C)=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-[[ethyl(propanoyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[(3-methyl-2-oxobutyl)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-oxobutylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino] acetate?
The InChIKey is FWYFQIBMYMBRRD-CANDEDTKSA-N. The full InChI is InChI=1S/C12H20N4O7S.C12H19N3O7S.2C11H18N4O7S.C11H17N3O7S.C10H16N4O7S.C9H13N3O8S/c1-3-10(17)15(4-2)13-11(18)9-6-5-8-7-14(9)12(19)16(8)23-24(20,21)22;1-7(2)10(16)5-13-11(17)9-4-3-8-6-14(9)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;1-2-8(15)5-12-10(16)9-4-3-7-6-13(9)11(17)14(7)21-22(18,19)20;1-6(15)12(2)11-9(16)8-4-3-7-5-13(8)10(17)14(7)21-22(18,19)20;1-5(13)19-10-8(14)7-3-2-6-4-11(7)9(15)12(6)20-21(16,17)18/h8-9H,3-7H2,1-2H3,(H,13,18)(H,20,21,22);7-9H,3-6H2,1-2H3,(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);7,9H,2-6H2,1H3,(H,12,16)(H,18,19,20);7-8H,3-5H2,1-2H3,(H,11,16)(H,18,19,20);6-7H,2-4H2,1H3,(H,10,14)(H,16,17,18)/t2*8-,9+;7-,8+;8-,9+;7-,9+;7-,8+;6-,7+/m1111111/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-[[ethyl(propanoyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[(3-methyl-2-oxobutyl)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-oxobutylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino] acetate?
[(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-[[ethyl(propanoyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[(3-methyl-2-oxobutyl)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-oxobutylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino] acetate has a molecular weight of 2409.40 g/mol, XLogP of -7.44, 31 rotatable bonds, 14 hydrogen bond donors, and 43 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-[[ethyl(propanoyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[(3-methyl-2-oxobutyl)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-oxobutylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino] acetate is sourced from PubChem (CID 158166830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).