lithium;(3S)-6-[4-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-3-[3-(2,6-dimethylphenyl)phenyl]-8-methyl-5-oxononanoic acid;ethyl (3S)-6-[4-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-3-[3-(2,6-dimethylphenyl)phenyl]-8-methyl-5-oxononanoate;sulfane;hydroxide

C68H93LiN4O9S2 — CID 157086244

IUPAClithium;(3S)-6-[4-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-3-[3-(2,6-dimethylphenyl)phenyl]-8-methyl-5-oxononanoic acid;ethyl (3S)-6-[4-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-3-[3-(2,6-dimethylphenyl)phenyl]-8-methyl-5-oxononanoate;sulfane;hydroxide
SMILESCCOC(=O)C[C@H](CC(=O)C(CC(C)C)n1ccc(CCN(C)C)cc1=O)c1cccc(-c2c(C)cccc2C)c1.Cc1cccc(C)c1-c1cccc([C@H](CC(=O)O)CC(=O)C(CC(C)C)n2ccc(CCN(C)C)cc2=O)c1.S.S.[Li+].[OH-]
InChIInChI=1S/C35H46N2O4.C33H42N2O4.Li.H2O.2H2S/c1-8-41-34(40)23-30(28-13-10-14-29(21-28)35-25(4)11-9-12-26(35)5)22-32(38)31(19-24(2)3)37-18-16-27(20-33(37)39)15-17-36(6)7;1-22(2)17-29(35-16-14-25(18-31(35)37)13-15-34(5)6)30(36)20-28(21-32(38)39)26-11-8-12-27(19-26)33-23(3)9-7-10-24(33)4;;;;/h9-14,16,18,20-21,24,30-31H,8,15,17,19,22-23H2,1-7H3;7-12,14,16,18-19,22,28-29H,13,15,17,20-21H2,1-6H3,(H,38,39);;3*1H2/q;;+1;;;/p-1/t30-,31?;28-,29?;;;;/m00..../s1
InChIKeyAECRWTPDSJMJRG-SSTAKZADSA-M
MW1181.59 g/mol
LogP9.61
Rot. Bonds27

About lithium;(3S)-6-[4-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-3-[3-(2,6-dimethylphenyl)phenyl]-8-methyl-5-oxononanoic acid;ethyl (3S)-6-[4-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-3-[3-(2,6-dimethylphenyl)phenyl]-8-methyl-5-oxononanoate;sulfane;hydroxide

lithium;(3S)-6-[4-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-3-[3-(2,6-dimethylphenyl)phenyl]-8-methyl-5-oxononanoic acid;ethyl (3S)-6-[4-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-3-[3-(2,6-dimethylphenyl)phenyl]-8-methyl-5-oxononanoate;sulfane;hydroxide (PubChem CID 157086244) has the molecular formula C68H93LiN4O9S2 and a molecular weight of 1181.59 g/mol. Its IUPAC name is lithium;(3S)-6-[4-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-3-[3-(2,6-dimethylphenyl)phenyl]-8-methyl-5-oxononanoic acid;ethyl (3S)-6-[4-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-3-[3-(2,6-dimethylphenyl)phenyl]-8-methyl-5-oxononanoate;sulfane;hydroxide.

Molecular Properties

Compound Namelithium;(3S)-6-[4-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-3-[3-(2,6-dimethylphenyl)phenyl]-8-methyl-5-oxononanoic acid;ethyl (3S)-6-[4-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-3-[3-(2,6-dimethylphenyl)phenyl]-8-methyl-5-oxononanoate;sulfane;hydroxide
PubChem CID157086244
Molecular FormulaC68H93LiN4O9S2
Molecular Weight1181.59 g/mol
Exact Mass1180.65
IUPAC Namelithium;(3S)-6-[4-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-3-[3-(2,6-dimethylphenyl)phenyl]-8-methyl-5-oxononanoic acid;ethyl (3S)-6-[4-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-3-[3-(2,6-dimethylphenyl)phenyl]-8-methyl-5-oxononanoate;sulfane;hydroxide
SMILESCCOC(=O)C[C@H](CC(=O)C(CC(C)C)n1ccc(CCN(C)C)cc1=O)c1cccc(-c2c(C)cccc2C)c1.Cc1cccc(C)c1-c1cccc([C@H](CC(=O)O)CC(=O)C(CC(C)C)n2ccc(CCN(C)C)cc2=O)c1.S.S.[Li+].[OH-]
InChIInChI=1S/C35H46N2O4.C33H42N2O4.Li.H2O.2H2S/c1-8-41-34(40)23-30(28-13-10-14-29(21-28)35-25(4)11-9-12-26(35)5)22-32(38)31(19-24(2)3)37-18-16-27(20-33(37)39)15-17-36(6)7;1-22(2)17-29(35-16-14-25(18-31(35)37)13-15-34(5)6)30(36)20-28(21-32(38)39)26-11-8-12-27(19-26)33-23(3)9-7-10-24(33)4;;;;/h9-14,16,18,20-21,24,30-31H,8,15,17,19,22-23H2,1-7H3;7-12,14,16,18-19,22,28-29H,13,15,17,20-21H2,1-6H3,(H,38,39);;3*1H2/q;;+1;;;/p-1/t30-,31?;28-,29?;;;;/m00..../s1
InChIKeyAECRWTPDSJMJRG-SSTAKZADSA-M
XLogP9.61
TPSA178.22 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds27
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001181.59
LogP ≤ 59.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze lithium;(3S)-6-[4-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-3-[3-(2,6-dimethylphenyl)phenyl]-8-methyl-5-oxononanoic acid;ethyl (3S)-6-[4-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-3-[3-(2,6-dimethylphenyl)phenyl]-8-methyl-5-oxononanoate;sulfane;hydroxide with MolForge

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Related Compounds

(3S)-6-[4-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-3-[3-(2,6-dimethylphenyl)phenyl]-8-methyl-5-oxononanoic acid
CID 146189722
3-[[2-[4-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-(2,6-dimethylphenyl)phenyl]propanoic acid
CID 139580007
2-[4-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoic acid;ethyl 2-[4-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoate
CID 175781214
2-[5-[2-(dimethylamino)ethyl]-3-methyl-2-oxo-1-pyridinyl]-4-methylpentanoic acid;ethyl (3S)-3-amino-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]propanoate;ethyl (3S)-6-[5-[2-(dimethylamino)ethyl]-3-methyl-2-oxo-1-pyridinyl]-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]-8-methyl-5-oxononanoate
CID 157079717
lithium;(3S)-6-[5-[2-(dimethylamino)ethyl]-4-methyl-2-oxo-1-pyridinyl]-3-[2-fluoro-5-(4-methoxy-2,6-dimethylphenyl)-3-methylphenyl]-8-methyl-5-oxononanoic acid;ethyl (3S)-6-[5-[2-(dimethylamino)ethyl]-4-methyl-2-oxo-1-pyridinyl]-3-[2-fluoro-5-(4-methoxy-2,6-dimethylphenyl)-3-methylphenyl]-8-methyl-5-oxononanoate;hydroxide
CID 157124916
(3R)-3-[[(2R)-2-[4-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)thiophen-3-yl]propanoic acid
CID 176789165
3-[[2-[4-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)thiophen-3-yl]propanoic acid
CID 176789375
(3S)-6-[5-[2-(dimethylamino)ethyl]-3-fluoro-2-oxo-1-pyridinyl]-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]-8-methyl-5-oxononanoic acid
CID 159293341
lithium;(3S)-3-[[2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-(2,6-dimethylphenyl)phenyl]propanoic acid;methyl (3S)-3-[[2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-(2,6-dimethylphenyl)phenyl]propanoate;sulfane;hydroxide;hydrate
CID 159274899
2-[5-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanamide;3-[3-(2,6-dimethylphenyl)phenyl]propanoic acid
CID 153352752
(3S)-3-[[2-[5-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentyl]amino]-3-[3-(2,6-dimethylphenyl)phenyl]propanoic acid
CID 146174094
(2R)-2-[5-[2-(dimethylamino)ethyl]-4-methyl-2-oxo-1-pyridinyl]-N-[(1S)-1-[3-(2,6-dimethylphenyl)phenyl]-3-oxobutyl]-4-methylpentanamide
CID 157200640

Frequently Asked Questions

What is the IUPAC name of lithium;(3S)-6-[4-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-3-[3-(2,6-dimethylphenyl)phenyl]-8-methyl-5-oxononanoic acid;ethyl (3S)-6-[4-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-3-[3-(2,6-dimethylphenyl)phenyl]-8-methyl-5-oxononanoate;sulfane;hydroxide?
The IUPAC name of lithium;(3S)-6-[4-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-3-[3-(2,6-dimethylphenyl)phenyl]-8-methyl-5-oxononanoic acid;ethyl (3S)-6-[4-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-3-[3-(2,6-dimethylphenyl)phenyl]-8-methyl-5-oxononanoate;sulfane;hydroxide (CID 157086244) is lithium;(3S)-6-[4-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-3-[3-(2,6-dimethylphenyl)phenyl]-8-methyl-5-oxononanoic acid;ethyl (3S)-6-[4-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-3-[3-(2,6-dimethylphenyl)phenyl]-8-methyl-5-oxononanoate;sulfane;hydroxide.
What is the SMILES notation for lithium;(3S)-6-[4-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-3-[3-(2,6-dimethylphenyl)phenyl]-8-methyl-5-oxononanoic acid;ethyl (3S)-6-[4-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-3-[3-(2,6-dimethylphenyl)phenyl]-8-methyl-5-oxononanoate;sulfane;hydroxide?
The canonical SMILES for lithium;(3S)-6-[4-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-3-[3-(2,6-dimethylphenyl)phenyl]-8-methyl-5-oxononanoic acid;ethyl (3S)-6-[4-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-3-[3-(2,6-dimethylphenyl)phenyl]-8-methyl-5-oxononanoate;sulfane;hydroxide is CCOC(=O)C[C@H](CC(=O)C(CC(C)C)n1ccc(CCN(C)C)cc1=O)c1cccc(-c2c(C)cccc2C)c1.Cc1cccc(C)c1-c1cccc([C@H](CC(=O)O)CC(=O)C(CC(C)C)n2ccc(CCN(C)C)cc2=O)c1.S.S.[Li+].[OH-].
What is the InChIKey of lithium;(3S)-6-[4-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-3-[3-(2,6-dimethylphenyl)phenyl]-8-methyl-5-oxononanoic acid;ethyl (3S)-6-[4-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-3-[3-(2,6-dimethylphenyl)phenyl]-8-methyl-5-oxononanoate;sulfane;hydroxide?
The InChIKey is AECRWTPDSJMJRG-SSTAKZADSA-M. The full InChI is InChI=1S/C35H46N2O4.C33H42N2O4.Li.H2O.2H2S/c1-8-41-34(40)23-30(28-13-10-14-29(21-28)35-25(4)11-9-12-26(35)5)22-32(38)31(19-24(2)3)37-18-16-27(20-33(37)39)15-17-36(6)7;1-22(2)17-29(35-16-14-25(18-31(35)37)13-15-34(5)6)30(36)20-28(21-32(38)39)26-11-8-12-27(19-26)33-23(3)9-7-10-24(33)4;;;;/h9-14,16,18,20-21,24,30-31H,8,15,17,19,22-23H2,1-7H3;7-12,14,16,18-19,22,28-29H,13,15,17,20-21H2,1-6H3,(H,38,39);;3*1H2/q;;+1;;;/p-1/t30-,31?;28-,29?;;;;/m00..../s1.
What are the key properties of lithium;(3S)-6-[4-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-3-[3-(2,6-dimethylphenyl)phenyl]-8-methyl-5-oxononanoic acid;ethyl (3S)-6-[4-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-3-[3-(2,6-dimethylphenyl)phenyl]-8-methyl-5-oxononanoate;sulfane;hydroxide?
lithium;(3S)-6-[4-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-3-[3-(2,6-dimethylphenyl)phenyl]-8-methyl-5-oxononanoic acid;ethyl (3S)-6-[4-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-3-[3-(2,6-dimethylphenyl)phenyl]-8-methyl-5-oxononanoate;sulfane;hydroxide has a molecular weight of 1181.59 g/mol, XLogP of 9.61, 27 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;(3S)-6-[4-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-3-[3-(2,6-dimethylphenyl)phenyl]-8-methyl-5-oxononanoic acid;ethyl (3S)-6-[4-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-3-[3-(2,6-dimethylphenyl)phenyl]-8-methyl-5-oxononanoate;sulfane;hydroxide is sourced from PubChem (CID 157086244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).