lithium;alumane;bis(1-amino-5-cyclobutylpentan-2-one);[(2S,5R)-2-[5-[3-(azetidin-3-yl)propyl]-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;2-cyclobutylacetaldehyde;2-cyclobutylethanol;(5R)-N-(5-cyclobutyl-2-oxopentyl)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;ethyl 4-cyclobutylbutanoate;ethyl (E)-4-cyclobutylbut-2-enoate;ethyl prop-2-enoate;hydride;methyl 2-cyclobutylacetate;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid;1,3,5-trichloro-1,3,5-triazinane-2,4,6-trione

C116H182AlCl3LiN15O29S — CID 161450171

About lithium;alumane;bis(1-amino-5-cyclobutylpentan-2-one);[(2S,5R)-2-[5-[3-(azetidin-3-yl)propyl]-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;2-cyclobutylacetaldehyde;2-cyclobutylethanol;(5R)-N-(5-cyclobutyl-2-oxopentyl)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;ethyl 4-cyclobutylbutanoate;ethyl (E)-4-cyclobutylbut-2-enoate;ethyl prop-2-enoate;hydride;methyl 2-cyclobutylacetate;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid;1,3,5-trichloro-1,3,5-triazinane-2,4,6-trione

lithium;alumane;bis(1-amino-5-cyclobutylpentan-2-one);[(2S,5R)-2-[5-[3-(azetidin-3-yl)propyl]-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;2-cyclobutylacetaldehyde;2-cyclobutylethanol;(5R)-N-(5-cyclobutyl-2-oxopentyl)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;ethyl 4-cyclobutylbutanoate;ethyl (E)-4-cyclobutylbut-2-enoate;ethyl prop-2-enoate;hydride;methyl 2-cyclobutylacetate;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid;1,3,5-trichloro-1,3,5-triazinane-2,4,6-trione (PubChem CID 161450171) has the molecular formula C116H182AlCl3LiN15O29S and a molecular weight of 2423.16 g/mol. Its IUPAC name is lithium;alumane;bis(1-amino-5-cyclobutylpentan-2-one);[(2S,5R)-2-[5-[3-(azetidin-3-yl)propyl]-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;2-cyclobutylacetaldehyde;2-cyclobutylethanol;(5R)-N-(5-cyclobutyl-2-oxopentyl)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;ethyl 4-cyclobutylbutanoate;ethyl (E)-4-cyclobutylbut-2-enoate;ethyl prop-2-enoate;hydride;methyl 2-cyclobutylacetate;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid;1,3,5-trichloro-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

• Compound Name: lithium;alumane;bis(1-amino-5-cyclobutylpentan-2-one);[(2S,5R)-2-[5-[3-(azetidin-3-yl)propyl]-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;2-cyclobutylacetaldehyde;2-cyclobutylethanol;(5R)-N-(5-cyclobutyl-2-oxopentyl)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;ethyl 4-cyclobutylbutanoate;ethyl (E)-4-cyclobutylbut-2-enoate;ethyl prop-2-enoate;hydride;methyl 2-cyclobutylacetate;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid;1,3,5-trichloro-1,3,5-triazinane-2,4,6-trione
• PubChem CID: 161450171
• Molecular Formula: C116H182AlCl3LiN15O29S
• Molecular Weight: 2423.16 g/mol
• Exact Mass: 2420.20
• IUPAC Name: lithium;alumane;bis(1-amino-5-cyclobutylpentan-2-one);[(2S,5R)-2-[5-[3-(azetidin-3-yl)propyl]-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;2-cyclobutylacetaldehyde;2-cyclobutylethanol;(5R)-N-(5-cyclobutyl-2-oxopentyl)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;ethyl 4-cyclobutylbutanoate;ethyl (E)-4-cyclobutylbut-2-enoate;ethyl prop-2-enoate;hydride;methyl 2-cyclobutylacetate;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid;1,3,5-trichloro-1,3,5-triazinane-2,4,6-trione
• SMILES: C=CC(=O)OCC.CCOC(=O)/C=C/CC1CCC1.CCOC(=O)CCCC1CCC1.COC(=O)CC1CCC1.NCC(=O)CCCC1CCC1.NCC(=O)CCCC1CCC1.O=C(CCCC1CCC1)CNC(=O)C1CC[C@@H]2CN1C(=O)N2OCc1ccccc1.O=C(O)[C@@H]1CC[C@@H]2CN1C(=O)N2OCc1ccccc1.O=C1N2C[C@@H](CC[C@H]2c2nnc(CCCC3CNC3)o2)N1OS(=O)(=O)O.O=CCC1CCC1.O=c1n(Cl)c(=O)n(Cl)c(=O)n1Cl.OCCC1CCC1.[AlH3].[H-].[Li+]
• InChI: InChI=1S/C23H31N3O4.C14H21N5O6S.C14H16N2O4.C10H18O2.C10H16O2.2C9H17NO.C7H12O2.C6H12O.C6H10O.C5H8O2.C3Cl3N3O3.Al.Li.4H/c27-20(11-5-10-17-8-4-9-17)14-24-22(28)21-13-12-19-15-25(21)23(29)26(19)30-16-18-6-2-1-3-7-18;20-14-18-8-10(19(14)25-26(21,22)23)4-5-11(18)13-17-16-12(24-13)3-1-2-9-6-15-7-9;17-13(18)12-7-6-11-8-15(12)14(19)16(11)20-9-10-4-2-1-3-5-10;2*1-2-12-10(11)8-4-7-9-5-3-6-9;2*10-7-9(11)6-2-5-8-3-1-4-8;1-9-7(8)5-6-3-2-4-6;2*7-5-4-6-2-1-3-6;1-3-5(6)7-4-2;4-7-1(10)8(5)3(12)9(6)2(7)11;;;;;;/h1-3,6-7,17,19,21H,4-5,8-16H2,(H,24,28);9-11,15H,1-8H2,(H,21,22,23);1-5,11-12H,6-9H2,(H,17,18);9H,2-8H2,1H3;4,8-9H,2-3,5-7H2,1H3;2*8H,1-7,10H2;6H,2-5H2,1H3;6-7H,1-5H2;5-6H,1-4H2;3H,1,4H2,2H3;;;;;;;/q;;;;;;;;;;;;;+1;;;;-1/b;;;;8-4+;;;;;;;;;;;;;/t19-,21?;10-,11+;11-,12+;;;;;;;;;;;;;;;/m111.............../s1
• InChIKey: JUPCFOUTJUBITB-QGEWHICPSA-N
• XLogP: 12.33
• TPSA: 581.81 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 35
• Rotatable Bonds: 48
• Heavy Atoms: 166
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2423.16
LogP ≤ 5	12.33
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lithium;alumane;bis(1-amino-5-cyclobutylpentan-2-one);[(2S,5R)-2-[5-[3-(azetidin-3-yl)propyl]-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;2-cyclobutylacetaldehyde;2-cyclobutylethanol;(5R)-N-(5-cyclobutyl-2-oxopentyl)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;ethyl 4-cyclobutylbutanoate;ethyl (E)-4-cyclobutylbut-2-enoate;ethyl prop-2-enoate;hydride;methyl 2-cyclobutylacetate;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid;1,3,5-trichloro-1,3,5-triazinane-2,4,6-trione?

The IUPAC name of lithium;alumane;bis(1-amino-5-cyclobutylpentan-2-one);[(2S,5R)-2-[5-[3-(azetidin-3-yl)propyl]-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;2-cyclobutylacetaldehyde;2-cyclobutylethanol;(5R)-N-(5-cyclobutyl-2-oxopentyl)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;ethyl 4-cyclobutylbutanoate;ethyl (E)-4-cyclobutylbut-2-enoate;ethyl prop-2-enoate;hydride;methyl 2-cyclobutylacetate;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid;1,3,5-trichloro-1,3,5-triazinane-2,4,6-trione (CID 161450171) is lithium;alumane;bis(1-amino-5-cyclobutylpentan-2-one);[(2S,5R)-2-[5-[3-(azetidin-3-yl)propyl]-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;2-cyclobutylacetaldehyde;2-cyclobutylethanol;(5R)-N-(5-cyclobutyl-2-oxopentyl)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;ethyl 4-cyclobutylbutanoate;ethyl (E)-4-cyclobutylbut-2-enoate;ethyl prop-2-enoate;hydride;methyl 2-cyclobutylacetate;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid;1,3,5-trichloro-1,3,5-triazinane-2,4,6-trione.

What is the SMILES notation for lithium;alumane;bis(1-amino-5-cyclobutylpentan-2-one);[(2S,5R)-2-[5-[3-(azetidin-3-yl)propyl]-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;2-cyclobutylacetaldehyde;2-cyclobutylethanol;(5R)-N-(5-cyclobutyl-2-oxopentyl)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;ethyl 4-cyclobutylbutanoate;ethyl (E)-4-cyclobutylbut-2-enoate;ethyl prop-2-enoate;hydride;methyl 2-cyclobutylacetate;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid;1,3,5-trichloro-1,3,5-triazinane-2,4,6-trione?

The canonical SMILES for lithium;alumane;bis(1-amino-5-cyclobutylpentan-2-one);[(2S,5R)-2-[5-[3-(azetidin-3-yl)propyl]-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;2-cyclobutylacetaldehyde;2-cyclobutylethanol;(5R)-N-(5-cyclobutyl-2-oxopentyl)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;ethyl 4-cyclobutylbutanoate;ethyl (E)-4-cyclobutylbut-2-enoate;ethyl prop-2-enoate;hydride;methyl 2-cyclobutylacetate;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid;1,3,5-trichloro-1,3,5-triazinane-2,4,6-trione is C=CC(=O)OCC.CCOC(=O)/C=C/CC1CCC1.CCOC(=O)CCCC1CCC1.COC(=O)CC1CCC1.NCC(=O)CCCC1CCC1.NCC(=O)CCCC1CCC1.O=C(CCCC1CCC1)CNC(=O)C1CC[C@@H]2CN1C(=O)N2OCc1ccccc1.O=C(O)[C@@H]1CC[C@@H]2CN1C(=O)N2OCc1ccccc1.O=C1N2C[C@@H](CC[C@H]2c2nnc(CCCC3CNC3)o2)N1OS(=O)(=O)O.O=CCC1CCC1.O=c1n(Cl)c(=O)n(Cl)c(=O)n1Cl.OCCC1CCC1.[AlH3].[H-].[Li+].

What is the InChIKey of lithium;alumane;bis(1-amino-5-cyclobutylpentan-2-one);[(2S,5R)-2-[5-[3-(azetidin-3-yl)propyl]-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;2-cyclobutylacetaldehyde;2-cyclobutylethanol;(5R)-N-(5-cyclobutyl-2-oxopentyl)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;ethyl 4-cyclobutylbutanoate;ethyl (E)-4-cyclobutylbut-2-enoate;ethyl prop-2-enoate;hydride;methyl 2-cyclobutylacetate;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid;1,3,5-trichloro-1,3,5-triazinane-2,4,6-trione?

The InChIKey is JUPCFOUTJUBITB-QGEWHICPSA-N. The full InChI is InChI=1S/C23H31N3O4.C14H21N5O6S.C14H16N2O4.C10H18O2.C10H16O2.2C9H17NO.C7H12O2.C6H12O.C6H10O.C5H8O2.C3Cl3N3O3.Al.Li.4H/c27-20(11-5-10-17-8-4-9-17)14-24-22(28)21-13-12-19-15-25(21)23(29)26(19)30-16-18-6-2-1-3-7-18;20-14-18-8-10(19(14)25-26(21,22)23)4-5-11(18)13-17-16-12(24-13)3-1-2-9-6-15-7-9;17-13(18)12-7-6-11-8-15(12)14(19)16(11)20-9-10-4-2-1-3-5-10;2*1-2-12-10(11)8-4-7-9-5-3-6-9;2*10-7-9(11)6-2-5-8-3-1-4-8;1-9-7(8)5-6-3-2-4-6;2*7-5-4-6-2-1-3-6;1-3-5(6)7-4-2;4-7-1(10)8(5)3(12)9(6)2(7)11;;;;;;/h1-3,6-7,17,19,21H,4-5,8-16H2,(H,24,28);9-11,15H,1-8H2,(H,21,22,23);1-5,11-12H,6-9H2,(H,17,18);9H,2-8H2,1H3;4,8-9H,2-3,5-7H2,1H3;2*8H,1-7,10H2;6H,2-5H2,1H3;6-7H,1-5H2;5-6H,1-4H2;3H,1,4H2,2H3;;;;;;;/q;;;;;;;;;;;;;+1;;;;-1/b;;;;8-4+;;;;;;;;;;;;;/t19-,21?;10-,11+;11-,12+;;;;;;;;;;;;;;;/m111.............../s1.

What are the key properties of lithium;alumane;bis(1-amino-5-cyclobutylpentan-2-one);[(2S,5R)-2-[5-[3-(azetidin-3-yl)propyl]-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;2-cyclobutylacetaldehyde;2-cyclobutylethanol;(5R)-N-(5-cyclobutyl-2-oxopentyl)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;ethyl 4-cyclobutylbutanoate;ethyl (E)-4-cyclobutylbut-2-enoate;ethyl prop-2-enoate;hydride;methyl 2-cyclobutylacetate;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid;1,3,5-trichloro-1,3,5-triazinane-2,4,6-trione?

lithium;alumane;bis(1-amino-5-cyclobutylpentan-2-one);[(2S,5R)-2-[5-[3-(azetidin-3-yl)propyl]-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;2-cyclobutylacetaldehyde;2-cyclobutylethanol;(5R)-N-(5-cyclobutyl-2-oxopentyl)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;ethyl 4-cyclobutylbutanoate;ethyl (E)-4-cyclobutylbut-2-enoate;ethyl prop-2-enoate;hydride;methyl 2-cyclobutylacetate;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid;1,3,5-trichloro-1,3,5-triazinane-2,4,6-trione has a molecular weight of 2423.16 g/mol, XLogP of 12.33, 48 rotatable bonds, 7 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;alumane;bis(1-amino-5-cyclobutylpentan-2-one);[(2S,5R)-2-[5-[3-(azetidin-3-yl)propyl]-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;2-cyclobutylacetaldehyde;2-cyclobutylethanol;(5R)-N-(5-cyclobutyl-2-oxopentyl)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;ethyl 4-cyclobutylbutanoate;ethyl (E)-4-cyclobutylbut-2-enoate;ethyl prop-2-enoate;hydride;methyl 2-cyclobutylacetate;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid;1,3,5-trichloro-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 161450171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).