1-amino-4,4-dimethylpentan-2-one;[(2S,5R)-2-[5-(2-amino-2-methylpropyl)-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;3,3-dimethylbutanoic acid;(2S,5R)-N-(4,4-dimethyl-2-oxopentyl)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;hydrazine;methyl 3,3-dimethylbutanoate;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid;hydrate — IUPAC name, SMILES, InChIKey & properties

Name: 1-amino-4,4-dimethylpentan-2-one;[(2S,5R)-2-[5-(2-amino-2-methylpropyl)-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;3,3-dimethylbutanoic acid;(2S,5R)-N-(4,4-dimethyl-2-oxopentyl)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;hydrazine;methyl 3,3-dimethylbutanoate;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid;hydrate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 1-amino-4,4-dimethylpentan-2-one;[(2S,5R)-2-[5-(2-amino-2-methylpropyl)-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;3,3-dimethylbutanoic acid;(2S,5R)-N-(4,4-dimethyl-2-oxopentyl)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;hydrazine;methyl 3,3-dimethylbutanoate;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid;hydrate

1-amino-4,4-dimethylpentan-2-one;[(2S,5R)-2-[5-(2-amino-2-methylpropyl)-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;3,3-dimethylbutanoic acid;(2S,5R)-N-(4,4-dimethyl-2-oxopentyl)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;hydrazine;methyl 3,3-dimethylbutanoate;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid;hydrate (PubChem CID 161229071) has the molecular formula C67H111N13O20S and a molecular weight of 1450.76 g/mol. Its IUPAC name is 1-amino-4,4-dimethylpentan-2-one;[(2S,5R)-2-[5-(2-amino-2-methylpropyl)-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;3,3-dimethylbutanoic acid;(2S,5R)-N-(4,4-dimethyl-2-oxopentyl)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;hydrazine;methyl 3,3-dimethylbutanoate;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid;hydrate.

Molecular Properties

Compound Name	1-amino-4,4-dimethylpentan-2-one;[(2S,5R)-2-[5-(2-amino-2-methylpropyl)-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;3,3-dimethylbutanoic acid;(2S,5R)-N-(4,4-dimethyl-2-oxopentyl)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;hydrazine;methyl 3,3-dimethylbutanoate;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid;hydrate
PubChem CID	161229071
Molecular Formula	C67H111N13O20S
Molecular Weight	1450.76 g/mol
Exact Mass	1449.78
IUPAC Name	1-amino-4,4-dimethylpentan-2-one;[(2S,5R)-2-[5-(2-amino-2-methylpropyl)-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;3,3-dimethylbutanoic acid;(2S,5R)-N-(4,4-dimethyl-2-oxopentyl)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;hydrazine;methyl 3,3-dimethylbutanoate;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid;hydrate
SMILES	CC(C)(C)CC(=O)CN.CC(C)(C)CC(=O)CNC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OCc1ccccc1.CC(C)(C)CC(=O)O.CC(C)(N)Cc1nnc([C@@H]2CC[C@@H]3CN2C(=O)N3OS(=O)(=O)O)o1.COC(=O)CC(C)(C)C.NN.O.O=C(O)[C@@H]1CC[C@@H]2CN1C(=O)N2OCc1ccccc1
InChI	InChI=1S/C21H29N3O4.C14H16N2O4.C12H19N5O6S.C7H15NO.C7H14O2.C6H12O2.H4N2.H2O/c1-21(2,3)11-17(25)12-22-19(26)18-10-9-16-13-23(18)20(27)24(16)28-14-15-7-5-4-6-8-15;17-13(18)12-7-6-11-8-15(12)14(19)16(11)20-9-10-4-2-1-3-5-10;1-12(2,13)5-9-14-15-10(22-9)8-4-3-7-6-16(8)11(18)17(7)23-24(19,20)21;1-7(2,3)4-6(9)5-8;1-7(2,3)5-6(8)9-4;1-6(2,3)4-5(7)8;1-2;/h4-8,16,18H,9-14H2,1-3H3,(H,22,26);1-5,11-12H,6-9H2,(H,17,18);7-8H,3-6,13H2,1-2H3,(H,19,20,21);4-5,8H2,1-3H3;5H2,1-4H3;4H2,1-3H3,(H,7,8);1-2H2;1H2/t16-,18+;11-,12+;7-,8+;;;;;/m111...../s1
InChIKey	HVSDQQUWLFUAKV-YTWNFYECSA-N
XLogP	6.05
TPSA	491.35 Å²
H-Bond Donors	8
H-Bond Acceptors	22
Rotatable Bonds	20
Heavy Atoms	101
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1450.76
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Analyze 1-amino-4,4-dimethylpentan-2-one;[(2S,5R)-2-[5-(2-amino-2-methylpropyl)-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;3,3-dimethylbutanoic acid;(2S,5R)-N-(4,4-dimethyl-2-oxopentyl)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;hydrazine;methyl 3,3-dimethylbutanoate;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid;hydrate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-amino-4,4-dimethylpentan-2-one;[(2S,5R)-2-[5-(2-amino-2-methylpropyl)-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;3,3-dimethylbutanoic acid;(2S,5R)-N-(4,4-dimethyl-2-oxopentyl)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;hydrazine;methyl 3,3-dimethylbutanoate;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid;hydrate?

The IUPAC name of 1-amino-4,4-dimethylpentan-2-one;[(2S,5R)-2-[5-(2-amino-2-methylpropyl)-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;3,3-dimethylbutanoic acid;(2S,5R)-N-(4,4-dimethyl-2-oxopentyl)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;hydrazine;methyl 3,3-dimethylbutanoate;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid;hydrate (CID 161229071) is 1-amino-4,4-dimethylpentan-2-one;[(2S,5R)-2-[5-(2-amino-2-methylpropyl)-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;3,3-dimethylbutanoic acid;(2S,5R)-N-(4,4-dimethyl-2-oxopentyl)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;hydrazine;methyl 3,3-dimethylbutanoate;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid;hydrate.

What is the SMILES notation for 1-amino-4,4-dimethylpentan-2-one;[(2S,5R)-2-[5-(2-amino-2-methylpropyl)-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;3,3-dimethylbutanoic acid;(2S,5R)-N-(4,4-dimethyl-2-oxopentyl)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;hydrazine;methyl 3,3-dimethylbutanoate;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid;hydrate?

The canonical SMILES for 1-amino-4,4-dimethylpentan-2-one;[(2S,5R)-2-[5-(2-amino-2-methylpropyl)-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;3,3-dimethylbutanoic acid;(2S,5R)-N-(4,4-dimethyl-2-oxopentyl)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;hydrazine;methyl 3,3-dimethylbutanoate;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid;hydrate is CC(C)(C)CC(=O)CN.CC(C)(C)CC(=O)CNC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OCc1ccccc1.CC(C)(C)CC(=O)O.CC(C)(N)Cc1nnc([C@@H]2CC[C@@H]3CN2C(=O)N3OS(=O)(=O)O)o1.COC(=O)CC(C)(C)C.NN.O.O=C(O)[C@@H]1CC[C@@H]2CN1C(=O)N2OCc1ccccc1.

What is the InChIKey of 1-amino-4,4-dimethylpentan-2-one;[(2S,5R)-2-[5-(2-amino-2-methylpropyl)-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;3,3-dimethylbutanoic acid;(2S,5R)-N-(4,4-dimethyl-2-oxopentyl)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;hydrazine;methyl 3,3-dimethylbutanoate;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid;hydrate?

The InChIKey is HVSDQQUWLFUAKV-YTWNFYECSA-N. The full InChI is InChI=1S/C21H29N3O4.C14H16N2O4.C12H19N5O6S.C7H15NO.C7H14O2.C6H12O2.H4N2.H2O/c1-21(2,3)11-17(25)12-22-19(26)18-10-9-16-13-23(18)20(27)24(16)28-14-15-7-5-4-6-8-15;17-13(18)12-7-6-11-8-15(12)14(19)16(11)20-9-10-4-2-1-3-5-10;1-12(2,13)5-9-14-15-10(22-9)8-4-3-7-6-16(8)11(18)17(7)23-24(19,20)21;1-7(2,3)4-6(9)5-8;1-7(2,3)5-6(8)9-4;1-6(2,3)4-5(7)8;1-2;/h4-8,16,18H,9-14H2,1-3H3,(H,22,26);1-5,11-12H,6-9H2,(H,17,18);7-8H,3-6,13H2,1-2H3,(H,19,20,21);4-5,8H2,1-3H3;5H2,1-4H3;4H2,1-3H3,(H,7,8);1-2H2;1H2/t16-,18+;11-,12+;7-,8+;;;;;/m111...../s1.

What are the key properties of 1-amino-4,4-dimethylpentan-2-one;[(2S,5R)-2-[5-(2-amino-2-methylpropyl)-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;3,3-dimethylbutanoic acid;(2S,5R)-N-(4,4-dimethyl-2-oxopentyl)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;hydrazine;methyl 3,3-dimethylbutanoate;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid;hydrate?

Where does this data come from?

All data for 1-amino-4,4-dimethylpentan-2-one;[(2S,5R)-2-[5-(2-amino-2-methylpropyl)-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;3,3-dimethylbutanoic acid;(2S,5R)-N-(4,4-dimethyl-2-oxopentyl)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;hydrazine;methyl 3,3-dimethylbutanoate;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid;hydrate is sourced from PubChem (CID 161229071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).