lithium;(3R)-3-[2-(2,6-dimethylphenyl)-4-pyridinyl]-3-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid;ethyl (3R)-3-[2-(2,6-dimethylphenyl)-4-pyridinyl]-3-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoate;hydroxide

C58H71LiN6O9 — CID 158801830

IUPAClithium;(3R)-3-[2-(2,6-dimethylphenyl)-4-pyridinyl]-3-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid;ethyl (3R)-3-[2-(2,6-dimethylphenyl)-4-pyridinyl]-3-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoate;hydroxide
SMILESCCOC(=O)C[C@@H](NC(=O)C(CC(C)C)n1ccc(C)cc1=O)c1ccnc(-c2c(C)cccc2C)c1.Cc1ccn(C(CC(C)C)C(=O)N[C@H](CC(=O)O)c2ccnc(-c3c(C)cccc3C)c2)c(=O)c1.[Li+].[OH-]
InChIInChI=1S/C30H37N3O4.C28H33N3O4.Li.H2O/c1-7-37-28(35)18-24(23-11-13-31-25(17-23)29-21(5)9-8-10-22(29)6)32-30(36)26(15-19(2)3)33-14-12-20(4)16-27(33)34;1-17(2)13-24(31-12-10-18(3)14-25(31)32)28(35)30-22(16-26(33)34)21-9-11-29-23(15-21)27-19(4)7-6-8-20(27)5;;/h8-14,16-17,19,24,26H,7,15,18H2,1-6H3,(H,32,36);6-12,14-15,17,22,24H,13,16H2,1-5H3,(H,30,35)(H,33,34);;1H2/q;;+1;/p-1/t24-,26?;22-,24?;;/m11../s1
InChIKeyITOUGLCQUBOYPL-BKQLIAKWSA-M
MW1003.18 g/mol
LogP6.82
Rot. Bonds19

About lithium;(3R)-3-[2-(2,6-dimethylphenyl)-4-pyridinyl]-3-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid;ethyl (3R)-3-[2-(2,6-dimethylphenyl)-4-pyridinyl]-3-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoate;hydroxide

lithium;(3R)-3-[2-(2,6-dimethylphenyl)-4-pyridinyl]-3-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid;ethyl (3R)-3-[2-(2,6-dimethylphenyl)-4-pyridinyl]-3-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoate;hydroxide (PubChem CID 158801830) has the molecular formula C58H71LiN6O9 and a molecular weight of 1003.18 g/mol. Its IUPAC name is lithium;(3R)-3-[2-(2,6-dimethylphenyl)-4-pyridinyl]-3-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid;ethyl (3R)-3-[2-(2,6-dimethylphenyl)-4-pyridinyl]-3-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoate;hydroxide.

Molecular Properties

Compound Namelithium;(3R)-3-[2-(2,6-dimethylphenyl)-4-pyridinyl]-3-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid;ethyl (3R)-3-[2-(2,6-dimethylphenyl)-4-pyridinyl]-3-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoate;hydroxide
PubChem CID158801830
Molecular FormulaC58H71LiN6O9
Molecular Weight1003.18 g/mol
Exact Mass1002.54
IUPAC Namelithium;(3R)-3-[2-(2,6-dimethylphenyl)-4-pyridinyl]-3-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid;ethyl (3R)-3-[2-(2,6-dimethylphenyl)-4-pyridinyl]-3-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoate;hydroxide
SMILESCCOC(=O)C[C@@H](NC(=O)C(CC(C)C)n1ccc(C)cc1=O)c1ccnc(-c2c(C)cccc2C)c1.Cc1ccn(C(CC(C)C)C(=O)N[C@H](CC(=O)O)c2ccnc(-c3c(C)cccc3C)c2)c(=O)c1.[Li+].[OH-]
InChIInChI=1S/C30H37N3O4.C28H33N3O4.Li.H2O/c1-7-37-28(35)18-24(23-11-13-31-25(17-23)29-21(5)9-8-10-22(29)6)32-30(36)26(15-19(2)3)33-14-12-20(4)16-27(33)34;1-17(2)13-24(31-12-10-18(3)14-25(31)32)28(35)30-22(16-26(33)34)21-9-11-29-23(15-21)27-19(4)7-6-8-20(27)5;;/h8-14,16-17,19,24,26H,7,15,18H2,1-6H3,(H,32,36);6-12,14-15,17,22,24H,13,16H2,1-5H3,(H,30,35)(H,33,34);;1H2/q;;+1;/p-1/t24-,26?;22-,24?;;/m11../s1
InChIKeyITOUGLCQUBOYPL-BKQLIAKWSA-M
XLogP6.82
TPSA221.58 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001003.18
LogP ≤ 56.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze lithium;(3R)-3-[2-(2,6-dimethylphenyl)-4-pyridinyl]-3-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid;ethyl (3R)-3-[2-(2,6-dimethylphenyl)-4-pyridinyl]-3-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoate;hydroxide with MolForge

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Launch Full Analysis

Related Compounds

ethyl 3-[2-(2,6-dimethylphenyl)-4-pyridinyl]-3-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoate
CID 139580197
(3R)-3-[2-(2,6-dimethylphenyl)-4-pyridinyl]-3-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid
CID 139579716
(3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[(2R)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid
CID 146189238
3-[6-(2,6-dimethylphenyl)pyrazin-2-yl]-3-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid
CID 176789095
(3R)-3-[5-(2,6-dimethylphenyl)thiophen-3-yl]-3-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid
CID 176789709
(3R)-3-[5-(2,6-dimethylphenyl)-2-methoxy-3-pyridinyl]-3-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid
CID 176789229
(3R)-3-[6-(2,6-dimethylphenyl)-1H-benzimidazol-4-yl]-3-[[(2R)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid
CID 176789987
(2S)-N-[(1S)-1-[5-(2-methoxy-6-methylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanamide
CID 159826304
(3R)-3-[2-(2,6-dimethylphenyl)-5-fluoropyrimidin-4-yl]-3-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid
CID 176788830
(3S)-3-[5-(4-fluoro-2,6-dimethylphenyl)-3-pyridinyl]-3-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid
CID 146186675
methyl (3S)-3-amino-3-[5-(3,5-dimethyl-4-pyridinyl)-3-pyridinyl]propanoate;methyl (3S)-3-[5-(3,5-dimethyl-4-pyridinyl)-3-pyridinyl]-3-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoate;(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoic acid
CID 159749795
3-[[2-[4-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-(2,6-dimethylphenyl)phenyl]propanoic acid
CID 139580007

Frequently Asked Questions

What is the IUPAC name of lithium;(3R)-3-[2-(2,6-dimethylphenyl)-4-pyridinyl]-3-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid;ethyl (3R)-3-[2-(2,6-dimethylphenyl)-4-pyridinyl]-3-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoate;hydroxide?
The IUPAC name of lithium;(3R)-3-[2-(2,6-dimethylphenyl)-4-pyridinyl]-3-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid;ethyl (3R)-3-[2-(2,6-dimethylphenyl)-4-pyridinyl]-3-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoate;hydroxide (CID 158801830) is lithium;(3R)-3-[2-(2,6-dimethylphenyl)-4-pyridinyl]-3-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid;ethyl (3R)-3-[2-(2,6-dimethylphenyl)-4-pyridinyl]-3-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoate;hydroxide.
What is the SMILES notation for lithium;(3R)-3-[2-(2,6-dimethylphenyl)-4-pyridinyl]-3-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid;ethyl (3R)-3-[2-(2,6-dimethylphenyl)-4-pyridinyl]-3-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoate;hydroxide?
The canonical SMILES for lithium;(3R)-3-[2-(2,6-dimethylphenyl)-4-pyridinyl]-3-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid;ethyl (3R)-3-[2-(2,6-dimethylphenyl)-4-pyridinyl]-3-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoate;hydroxide is CCOC(=O)C[C@@H](NC(=O)C(CC(C)C)n1ccc(C)cc1=O)c1ccnc(-c2c(C)cccc2C)c1.Cc1ccn(C(CC(C)C)C(=O)N[C@H](CC(=O)O)c2ccnc(-c3c(C)cccc3C)c2)c(=O)c1.[Li+].[OH-].
What is the InChIKey of lithium;(3R)-3-[2-(2,6-dimethylphenyl)-4-pyridinyl]-3-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid;ethyl (3R)-3-[2-(2,6-dimethylphenyl)-4-pyridinyl]-3-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoate;hydroxide?
The InChIKey is ITOUGLCQUBOYPL-BKQLIAKWSA-M. The full InChI is InChI=1S/C30H37N3O4.C28H33N3O4.Li.H2O/c1-7-37-28(35)18-24(23-11-13-31-25(17-23)29-21(5)9-8-10-22(29)6)32-30(36)26(15-19(2)3)33-14-12-20(4)16-27(33)34;1-17(2)13-24(31-12-10-18(3)14-25(31)32)28(35)30-22(16-26(33)34)21-9-11-29-23(15-21)27-19(4)7-6-8-20(27)5;;/h8-14,16-17,19,24,26H,7,15,18H2,1-6H3,(H,32,36);6-12,14-15,17,22,24H,13,16H2,1-5H3,(H,30,35)(H,33,34);;1H2/q;;+1;/p-1/t24-,26?;22-,24?;;/m11../s1.
What are the key properties of lithium;(3R)-3-[2-(2,6-dimethylphenyl)-4-pyridinyl]-3-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid;ethyl (3R)-3-[2-(2,6-dimethylphenyl)-4-pyridinyl]-3-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoate;hydroxide?
lithium;(3R)-3-[2-(2,6-dimethylphenyl)-4-pyridinyl]-3-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid;ethyl (3R)-3-[2-(2,6-dimethylphenyl)-4-pyridinyl]-3-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoate;hydroxide has a molecular weight of 1003.18 g/mol, XLogP of 6.82, 19 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;(3R)-3-[2-(2,6-dimethylphenyl)-4-pyridinyl]-3-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid;ethyl (3R)-3-[2-(2,6-dimethylphenyl)-4-pyridinyl]-3-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoate;hydroxide is sourced from PubChem (CID 158801830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).