lithium (2S)-2-[[4-[(E)-2-[4-[1-adamantyl(hydroxy)methyl]-3-pyridinyl]ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate

C37H41LiN2O4S — CID 59926699

About lithium (2S)-2-[[4-[(E)-2-[4-[1-adamantyl(hydroxy)methyl]-3-pyridinyl]ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate

lithium (2S)-2-[[4-[(E)-2-[4-[1-adamantyl(hydroxy)methyl]-3-pyridinyl]ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate (PubChem CID 59926699) has the molecular formula C37H41LiN2O4S and a molecular weight of 616.75 g/mol. Its IUPAC name is lithium (2S)-2-[[4-[(E)-2-[4-[1-adamantyl(hydroxy)methyl]-3-pyridinyl]ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

• Compound Name: lithium (2S)-2-[[4-[(E)-2-[4-[1-adamantyl(hydroxy)methyl]-3-pyridinyl]ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
• PubChem CID: 59926699
• Molecular Formula: C37H41LiN2O4S
• Molecular Weight: 616.75 g/mol
• Exact Mass: 616.29
• IUPAC Name: lithium (2S)-2-[[4-[(E)-2-[4-[1-adamantyl(hydroxy)methyl]-3-pyridinyl]ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
• SMILES: CSCC[C@H](NC(=O)c1ccc(/C=C/c2cnccc2C(O)C23CC4CC(CC(C4)C2)C3)cc1-c1ccccc1C)C(=O)[O-].[Li+]
• InChI: InChI=1S/C37H42N2O4S.Li/c1-23-5-3-4-6-29(23)32-18-24(8-10-31(32)35(41)39-33(36(42)43)12-14-44-2)7-9-28-22-38-13-11-30(28)34(40)37-19-25-15-26(20-37)17-27(16-25)21-37;/h3-11,13,18,22,25-27,33-34,40H,12,14-17,19-21H2,1-2H3,(H,39,41)(H,42,43);/q;+1/p-1/b9-7+;/t25?,26?,27?,33-,34?,37?;/m0./s1
• InChIKey: HNAZCFWOUNULHI-VFCQAWGZSA-M
• XLogP: 3.08
• TPSA: 102.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.75
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of lithium (2S)-2-[[4-[(E)-2-[4-[1-adamantyl(hydroxy)methyl]-3-pyridinyl]ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?

The IUPAC name of lithium (2S)-2-[[4-[(E)-2-[4-[1-adamantyl(hydroxy)methyl]-3-pyridinyl]ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate (CID 59926699) is lithium (2S)-2-[[4-[(E)-2-[4-[1-adamantyl(hydroxy)methyl]-3-pyridinyl]ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate.

What is the SMILES notation for lithium (2S)-2-[[4-[(E)-2-[4-[1-adamantyl(hydroxy)methyl]-3-pyridinyl]ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?

The canonical SMILES for lithium (2S)-2-[[4-[(E)-2-[4-[1-adamantyl(hydroxy)methyl]-3-pyridinyl]ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate is CSCC[C@H](NC(=O)c1ccc(/C=C/c2cnccc2C(O)C23CC4CC(CC(C4)C2)C3)cc1-c1ccccc1C)C(=O)[O-].[Li+].

What is the InChIKey of lithium (2S)-2-[[4-[(E)-2-[4-[1-adamantyl(hydroxy)methyl]-3-pyridinyl]ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?

The InChIKey is HNAZCFWOUNULHI-VFCQAWGZSA-M. The full InChI is InChI=1S/C37H42N2O4S.Li/c1-23-5-3-4-6-29(23)32-18-24(8-10-31(32)35(41)39-33(36(42)43)12-14-44-2)7-9-28-22-38-13-11-30(28)34(40)37-19-25-15-26(20-37)17-27(16-25)21-37;/h3-11,13,18,22,25-27,33-34,40H,12,14-17,19-21H2,1-2H3,(H,39,41)(H,42,43);/q;+1/p-1/b9-7+;/t25?,26?,27?,33-,34?,37?;/m0./s1.

What are the key properties of lithium (2S)-2-[[4-[(E)-2-[4-[1-adamantyl(hydroxy)methyl]-3-pyridinyl]ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?

lithium (2S)-2-[[4-[(E)-2-[4-[1-adamantyl(hydroxy)methyl]-3-pyridinyl]ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 616.75 g/mol, XLogP of 3.08, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for lithium (2S)-2-[[4-[(E)-2-[4-[1-adamantyl(hydroxy)methyl]-3-pyridinyl]ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 59926699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).