lithium (2S)-2-[[4-[[[(2R)-1-cyclohexyl-6-methylheptan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate

C34H49LiN2O3S — CID 23679447

IUPAClithium (2S)-2-[[4-[[[(2R)-1-cyclohexyl-6-methylheptan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
SMILESCSCC[C@H](NC(=O)c1ccc(CN[C@H](CCCC(C)C)CC2CCCCC2)cc1-c1ccccc1C)C(=O)[O-].[Li+]
InChIInChI=1S/C34H50N2O3S.Li/c1-24(2)11-10-15-28(21-26-13-6-5-7-14-26)35-23-27-17-18-30(31(22-27)29-16-9-8-12-25(29)3)33(37)36-32(34(38)39)19-20-40-4;/h8-9,12,16-18,22,24,26,28,32,35H,5-7,10-11,13-15,19-21,23H2,1-4H3,(H,36,37)(H,38,39);/q;+1/p-1/t28-,32+;/m1./s1
InChIKeyYWUBEGJKUXCPOB-QKHQWFLHSA-M
MW572.79 g/mol
LogP3.52
Rot. Bonds16

About lithium (2S)-2-[[4-[[[(2R)-1-cyclohexyl-6-methylheptan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate

lithium (2S)-2-[[4-[[[(2R)-1-cyclohexyl-6-methylheptan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate (PubChem CID 23679447) has the molecular formula C34H49LiN2O3S and a molecular weight of 572.79 g/mol. Its IUPAC name is lithium (2S)-2-[[4-[[[(2R)-1-cyclohexyl-6-methylheptan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namelithium (2S)-2-[[4-[[[(2R)-1-cyclohexyl-6-methylheptan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
PubChem CID23679447
Molecular FormulaC34H49LiN2O3S
Molecular Weight572.79 g/mol
Exact Mass572.36
IUPAC Namelithium (2S)-2-[[4-[[[(2R)-1-cyclohexyl-6-methylheptan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
SMILESCSCC[C@H](NC(=O)c1ccc(CN[C@H](CCCC(C)C)CC2CCCCC2)cc1-c1ccccc1C)C(=O)[O-].[Li+]
InChIInChI=1S/C34H50N2O3S.Li/c1-24(2)11-10-15-28(21-26-13-6-5-7-14-26)35-23-27-17-18-30(31(22-27)29-16-9-8-12-25(29)3)33(37)36-32(34(38)39)19-20-40-4;/h8-9,12,16-18,22,24,26,28,32,35H,5-7,10-11,13-15,19-21,23H2,1-4H3,(H,36,37)(H,38,39);/q;+1/p-1/t28-,32+;/m1./s1
InChIKeyYWUBEGJKUXCPOB-QKHQWFLHSA-M
XLogP3.52
TPSA81.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.79
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of lithium (2S)-2-[[4-[[[(2R)-1-cyclohexyl-6-methylheptan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?
The IUPAC name of lithium (2S)-2-[[4-[[[(2R)-1-cyclohexyl-6-methylheptan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate (CID 23679447) is lithium (2S)-2-[[4-[[[(2R)-1-cyclohexyl-6-methylheptan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for lithium (2S)-2-[[4-[[[(2R)-1-cyclohexyl-6-methylheptan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?
The canonical SMILES for lithium (2S)-2-[[4-[[[(2R)-1-cyclohexyl-6-methylheptan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate is CSCC[C@H](NC(=O)c1ccc(CN[C@H](CCCC(C)C)CC2CCCCC2)cc1-c1ccccc1C)C(=O)[O-].[Li+].
What is the InChIKey of lithium (2S)-2-[[4-[[[(2R)-1-cyclohexyl-6-methylheptan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?
The InChIKey is YWUBEGJKUXCPOB-QKHQWFLHSA-M. The full InChI is InChI=1S/C34H50N2O3S.Li/c1-24(2)11-10-15-28(21-26-13-6-5-7-14-26)35-23-27-17-18-30(31(22-27)29-16-9-8-12-25(29)3)33(37)36-32(34(38)39)19-20-40-4;/h8-9,12,16-18,22,24,26,28,32,35H,5-7,10-11,13-15,19-21,23H2,1-4H3,(H,36,37)(H,38,39);/q;+1/p-1/t28-,32+;/m1./s1.
What are the key properties of lithium (2S)-2-[[4-[[[(2R)-1-cyclohexyl-6-methylheptan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?
lithium (2S)-2-[[4-[[[(2R)-1-cyclohexyl-6-methylheptan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 572.79 g/mol, XLogP of 3.52, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for lithium (2S)-2-[[4-[[[(2R)-1-cyclohexyl-6-methylheptan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 23679447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).