lithium 2-[[4-[2-[cyclohexylmethyl(phenoxycarbonyl)amino]ethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate

C35H41LiN2O5S — CID 20699222

IUPAClithium 2-[[4-[2-[cyclohexylmethyl(phenoxycarbonyl)amino]ethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
SMILESCSCCC(NC(=O)c1ccc(CCN(CC2CCCCC2)C(=O)Oc2ccccc2)cc1-c1ccccc1C)C(=O)[O-].[Li+]
InChIInChI=1S/C35H42N2O5S.Li/c1-25-11-9-10-16-29(25)31-23-26(17-18-30(31)33(38)36-32(34(39)40)20-22-43-2)19-21-37(24-27-12-5-3-6-13-27)35(41)42-28-14-7-4-8-15-28;/h4,7-11,14-18,23,27,32H,3,5-6,12-13,19-22,24H2,1-2H3,(H,36,38)(H,39,40);/q;+1/p-1
InChIKeyCGQWKOXZKXESBG-UHFFFAOYSA-M
MW608.73 g/mol
LogP2.89
Rot. Bonds13

About lithium 2-[[4-[2-[cyclohexylmethyl(phenoxycarbonyl)amino]ethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate

lithium 2-[[4-[2-[cyclohexylmethyl(phenoxycarbonyl)amino]ethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate (PubChem CID 20699222) has the molecular formula C35H41LiN2O5S and a molecular weight of 608.73 g/mol. Its IUPAC name is lithium 2-[[4-[2-[cyclohexylmethyl(phenoxycarbonyl)amino]ethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namelithium 2-[[4-[2-[cyclohexylmethyl(phenoxycarbonyl)amino]ethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
PubChem CID20699222
Molecular FormulaC35H41LiN2O5S
Molecular Weight608.73 g/mol
Exact Mass608.29
IUPAC Namelithium 2-[[4-[2-[cyclohexylmethyl(phenoxycarbonyl)amino]ethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
SMILESCSCCC(NC(=O)c1ccc(CCN(CC2CCCCC2)C(=O)Oc2ccccc2)cc1-c1ccccc1C)C(=O)[O-].[Li+]
InChIInChI=1S/C35H42N2O5S.Li/c1-25-11-9-10-16-29(25)31-23-26(17-18-30(31)33(38)36-32(34(39)40)20-22-43-2)19-21-37(24-27-12-5-3-6-13-27)35(41)42-28-14-7-4-8-15-28;/h4,7-11,14-18,23,27,32H,3,5-6,12-13,19-22,24H2,1-2H3,(H,36,38)(H,39,40);/q;+1/p-1
InChIKeyCGQWKOXZKXESBG-UHFFFAOYSA-M
XLogP2.89
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.73
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze lithium 2-[[4-[2-[cyclohexylmethyl(phenoxycarbonyl)amino]ethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate with MolForge

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Related Compounds

lithium 2-[[4-[2-[1-adamantyloxycarbonyl(cyclohexylmethyl)amino]ethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 20699127
2-[[4-[2-[cyclohexylmethyl(cyclohexyloxycarbonyl)amino]ethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20699174
lithium;(2S)-2-[[4-[2-[butanoyl(cyclohexylmethyl)amino]ethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
CID 173218976
lithium 2-[[4-[2-[butyl(cyclohexylmethyl)amino]-2-oxoethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 20699413
2-[[4-[[butyl(cyclohexylmethyl)amino]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 20648744
(2S)-2-[[4-[(2-cyclohexylethylamino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 91931203
lithium (2S)-2-[[2-(2-methylphenyl)-4-(3-naphthalen-2-ylpropyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 70227963
2-[[4-ethyl-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;phenyl N-(cyclohexylmethyl)carbamate
CID 18361001
lithium 2-[[2-(2-methylphenyl)-4-[2-(3-phenylphenyl)ethyl]benzoyl]amino]-4-methylsulfanylbutanoate
CID 20648995
lithium;(2S)-2-[[4-[3-[butyl(cyclohexyl)amino]propyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
CID 173014471
methyl (2S)-2-[[4-[2-[butyl(cyclohexylmethyl)amino]-2-oxoethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 70210767
(2S)-2-[[4-[[butylsulfonyl(2-cyclohexylethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 91457455

Frequently Asked Questions

What is the IUPAC name of lithium 2-[[4-[2-[cyclohexylmethyl(phenoxycarbonyl)amino]ethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?
The IUPAC name of lithium 2-[[4-[2-[cyclohexylmethyl(phenoxycarbonyl)amino]ethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate (CID 20699222) is lithium 2-[[4-[2-[cyclohexylmethyl(phenoxycarbonyl)amino]ethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for lithium 2-[[4-[2-[cyclohexylmethyl(phenoxycarbonyl)amino]ethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?
The canonical SMILES for lithium 2-[[4-[2-[cyclohexylmethyl(phenoxycarbonyl)amino]ethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate is CSCCC(NC(=O)c1ccc(CCN(CC2CCCCC2)C(=O)Oc2ccccc2)cc1-c1ccccc1C)C(=O)[O-].[Li+].
What is the InChIKey of lithium 2-[[4-[2-[cyclohexylmethyl(phenoxycarbonyl)amino]ethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?
The InChIKey is CGQWKOXZKXESBG-UHFFFAOYSA-M. The full InChI is InChI=1S/C35H42N2O5S.Li/c1-25-11-9-10-16-29(25)31-23-26(17-18-30(31)33(38)36-32(34(39)40)20-22-43-2)19-21-37(24-27-12-5-3-6-13-27)35(41)42-28-14-7-4-8-15-28;/h4,7-11,14-18,23,27,32H,3,5-6,12-13,19-22,24H2,1-2H3,(H,36,38)(H,39,40);/q;+1/p-1.
What are the key properties of lithium 2-[[4-[2-[cyclohexylmethyl(phenoxycarbonyl)amino]ethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?
lithium 2-[[4-[2-[cyclohexylmethyl(phenoxycarbonyl)amino]ethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 608.73 g/mol, XLogP of 2.89, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 2-[[4-[2-[cyclohexylmethyl(phenoxycarbonyl)amino]ethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 20699222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).