lithium;(E,4S)-4-[[3,3-dimethyl-2-[[1-(3-methylbutan-2-yl)piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;ethyl (E,4S)-4-[[3,3-dimethyl-2-[[1-(3-methylbutan-2-yl)piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate;hydroxide

C54H99LiN6O9 — CID 162265480

About lithium;(E,4S)-4-[[3,3-dimethyl-2-[[1-(3-methylbutan-2-yl)piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;ethyl (E,4S)-4-[[3,3-dimethyl-2-[[1-(3-methylbutan-2-yl)piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate;hydroxide

lithium;(E,4S)-4-[[3,3-dimethyl-2-[[1-(3-methylbutan-2-yl)piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;ethyl (E,4S)-4-[[3,3-dimethyl-2-[[1-(3-methylbutan-2-yl)piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate;hydroxide (PubChem CID 162265480) has the molecular formula C54H99LiN6O9 and a molecular weight of 983.36 g/mol. Its IUPAC name is lithium;(E,4S)-4-[[3,3-dimethyl-2-[[1-(3-methylbutan-2-yl)piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;ethyl (E,4S)-4-[[3,3-dimethyl-2-[[1-(3-methylbutan-2-yl)piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate;hydroxide.

Molecular Properties

• Compound Name: lithium;(E,4S)-4-[[3,3-dimethyl-2-[[1-(3-methylbutan-2-yl)piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;ethyl (E,4S)-4-[[3,3-dimethyl-2-[[1-(3-methylbutan-2-yl)piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate;hydroxide
• PubChem CID: 162265480
• Molecular Formula: C54H99LiN6O9
• Molecular Weight: 983.36 g/mol
• Exact Mass: 982.76
• IUPAC Name: lithium;(E,4S)-4-[[3,3-dimethyl-2-[[1-(3-methylbutan-2-yl)piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;ethyl (E,4S)-4-[[3,3-dimethyl-2-[[1-(3-methylbutan-2-yl)piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate;hydroxide
• SMILES: C/C(=C\[C@H](C(C)C)N(C)C(=O)C(NC(=O)C1CCCCN1C(C)C(C)C)C(C)(C)C)C(=O)O.CCOC(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)C(NC(=O)C1CCCCN1C(C)C(C)C)C(C)(C)C.[Li+].[OH-]
• InChI: InChI=1S/C28H51N3O4.C26H47N3O4.Li.H2O/c1-12-35-27(34)20(6)17-23(19(4)5)30(11)26(33)24(28(8,9)10)29-25(32)22-15-13-14-16-31(22)21(7)18(2)3;1-16(2)19(6)29-14-12-11-13-20(29)23(30)27-22(26(7,8)9)24(31)28(10)21(17(3)4)15-18(5)25(32)33;;/h17-19,21-24H,12-16H2,1-11H3,(H,29,32);15-17,19-22H,11-14H2,1-10H3,(H,27,30)(H,32,33);;1H2/q;;+1;/p-1/b20-17+;18-15+;;/t21?,22?,23-,24?;19?,20?,21-,22?;;/m11../s1
• InChIKey: ZZVRMBMDEXFSBB-VFJMWIPNSA-M
• XLogP: 5.17
• TPSA: 198.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	983.36
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lithium;(E,4S)-4-[[3,3-dimethyl-2-[[1-(3-methylbutan-2-yl)piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;ethyl (E,4S)-4-[[3,3-dimethyl-2-[[1-(3-methylbutan-2-yl)piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate;hydroxide?

The IUPAC name of lithium;(E,4S)-4-[[3,3-dimethyl-2-[[1-(3-methylbutan-2-yl)piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;ethyl (E,4S)-4-[[3,3-dimethyl-2-[[1-(3-methylbutan-2-yl)piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate;hydroxide (CID 162265480) is lithium;(E,4S)-4-[[3,3-dimethyl-2-[[1-(3-methylbutan-2-yl)piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;ethyl (E,4S)-4-[[3,3-dimethyl-2-[[1-(3-methylbutan-2-yl)piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate;hydroxide.

What is the SMILES notation for lithium;(E,4S)-4-[[3,3-dimethyl-2-[[1-(3-methylbutan-2-yl)piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;ethyl (E,4S)-4-[[3,3-dimethyl-2-[[1-(3-methylbutan-2-yl)piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate;hydroxide?

The canonical SMILES for lithium;(E,4S)-4-[[3,3-dimethyl-2-[[1-(3-methylbutan-2-yl)piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;ethyl (E,4S)-4-[[3,3-dimethyl-2-[[1-(3-methylbutan-2-yl)piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate;hydroxide is C/C(=C\[C@H](C(C)C)N(C)C(=O)C(NC(=O)C1CCCCN1C(C)C(C)C)C(C)(C)C)C(=O)O.CCOC(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)C(NC(=O)C1CCCCN1C(C)C(C)C)C(C)(C)C.[Li+].[OH-].

What is the InChIKey of lithium;(E,4S)-4-[[3,3-dimethyl-2-[[1-(3-methylbutan-2-yl)piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;ethyl (E,4S)-4-[[3,3-dimethyl-2-[[1-(3-methylbutan-2-yl)piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate;hydroxide?

The InChIKey is ZZVRMBMDEXFSBB-VFJMWIPNSA-M. The full InChI is InChI=1S/C28H51N3O4.C26H47N3O4.Li.H2O/c1-12-35-27(34)20(6)17-23(19(4)5)30(11)26(33)24(28(8,9)10)29-25(32)22-15-13-14-16-31(22)21(7)18(2)3;1-16(2)19(6)29-14-12-11-13-20(29)23(30)27-22(26(7,8)9)24(31)28(10)21(17(3)4)15-18(5)25(32)33;;/h17-19,21-24H,12-16H2,1-11H3,(H,29,32);15-17,19-22H,11-14H2,1-10H3,(H,27,30)(H,32,33);;1H2/q;;+1;/p-1/b20-17+;18-15+;;/t21?,22?,23-,24?;19?,20?,21-,22?;;/m11../s1.

What are the key properties of lithium;(E,4S)-4-[[3,3-dimethyl-2-[[1-(3-methylbutan-2-yl)piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;ethyl (E,4S)-4-[[3,3-dimethyl-2-[[1-(3-methylbutan-2-yl)piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate;hydroxide?

lithium;(E,4S)-4-[[3,3-dimethyl-2-[[1-(3-methylbutan-2-yl)piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;ethyl (E,4S)-4-[[3,3-dimethyl-2-[[1-(3-methylbutan-2-yl)piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate;hydroxide has a molecular weight of 983.36 g/mol, XLogP of 5.17, 19 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;(E,4S)-4-[[3,3-dimethyl-2-[[1-(3-methylbutan-2-yl)piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;ethyl (E,4S)-4-[[3,3-dimethyl-2-[[1-(3-methylbutan-2-yl)piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate;hydroxide is sourced from PubChem (CID 162265480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).