lithium 2-[[4-[2-[1-adamantyloxycarbonyl(cyclohexylmethyl)amino]ethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate

C39H51LiN2O5S — CID 20699127

IUPAClithium 2-[[4-[2-[1-adamantyloxycarbonyl(cyclohexylmethyl)amino]ethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
SMILESCSCCC(NC(=O)c1ccc(CCN(CC2CCCCC2)C(=O)OC23CC4CC(CC(C4)C2)C3)cc1-c1ccccc1C)C(=O)[O-].[Li+]
InChIInChI=1S/C39H52N2O5S.Li/c1-26-8-6-7-11-32(26)34-21-27(12-13-33(34)36(42)40-35(37(43)44)15-17-47-2)14-16-41(25-28-9-4-3-5-10-28)38(45)46-39-22-29-18-30(23-39)20-31(19-29)24-39;/h6-8,11-13,21,28-31,35H,3-5,9-10,14-20,22-25H2,1-2H3,(H,40,42)(H,43,44);/q;+1/p-1
InChIKeyWANBTXDDKOZPGL-UHFFFAOYSA-M
MW666.85 g/mol
LogP3.80
Rot. Bonds13

About lithium 2-[[4-[2-[1-adamantyloxycarbonyl(cyclohexylmethyl)amino]ethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate

lithium 2-[[4-[2-[1-adamantyloxycarbonyl(cyclohexylmethyl)amino]ethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate (PubChem CID 20699127) has the molecular formula C39H51LiN2O5S and a molecular weight of 666.85 g/mol. Its IUPAC name is lithium 2-[[4-[2-[1-adamantyloxycarbonyl(cyclohexylmethyl)amino]ethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namelithium 2-[[4-[2-[1-adamantyloxycarbonyl(cyclohexylmethyl)amino]ethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
PubChem CID20699127
Molecular FormulaC39H51LiN2O5S
Molecular Weight666.85 g/mol
Exact Mass666.37
IUPAC Namelithium 2-[[4-[2-[1-adamantyloxycarbonyl(cyclohexylmethyl)amino]ethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
SMILESCSCCC(NC(=O)c1ccc(CCN(CC2CCCCC2)C(=O)OC23CC4CC(CC(C4)C2)C3)cc1-c1ccccc1C)C(=O)[O-].[Li+]
InChIInChI=1S/C39H52N2O5S.Li/c1-26-8-6-7-11-32(26)34-21-27(12-13-33(34)36(42)40-35(37(43)44)15-17-47-2)14-16-41(25-28-9-4-3-5-10-28)38(45)46-39-22-29-18-30(23-39)20-31(19-29)24-39;/h6-8,11-13,21,28-31,35H,3-5,9-10,14-20,22-25H2,1-2H3,(H,40,42)(H,43,44);/q;+1/p-1
InChIKeyWANBTXDDKOZPGL-UHFFFAOYSA-M
XLogP3.80
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500666.85
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze lithium 2-[[4-[2-[1-adamantyloxycarbonyl(cyclohexylmethyl)amino]ethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate with MolForge

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Launch Full Analysis

Related Compounds

lithium 2-[[4-[2-[cyclohexylmethyl(phenoxycarbonyl)amino]ethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 20699222
2-[[4-[2-[cyclohexylmethyl(cyclohexyloxycarbonyl)amino]ethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20699174
lithium 2-[[4-[2-[butyl(cyclohexylmethyl)amino]-2-oxoethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 20699413
lithium;(2S)-2-[[4-[2-[butanoyl(cyclohexylmethyl)amino]ethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
CID 173218976
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
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
lithium (2S)-2-[[4-(3-cyclohexylprop-1-enyl)-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 70227621
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

Frequently Asked Questions

What is the IUPAC name of lithium 2-[[4-[2-[1-adamantyloxycarbonyl(cyclohexylmethyl)amino]ethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?
The IUPAC name of lithium 2-[[4-[2-[1-adamantyloxycarbonyl(cyclohexylmethyl)amino]ethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate (CID 20699127) is lithium 2-[[4-[2-[1-adamantyloxycarbonyl(cyclohexylmethyl)amino]ethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for lithium 2-[[4-[2-[1-adamantyloxycarbonyl(cyclohexylmethyl)amino]ethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?
The canonical SMILES for lithium 2-[[4-[2-[1-adamantyloxycarbonyl(cyclohexylmethyl)amino]ethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate is CSCCC(NC(=O)c1ccc(CCN(CC2CCCCC2)C(=O)OC23CC4CC(CC(C4)C2)C3)cc1-c1ccccc1C)C(=O)[O-].[Li+].
What is the InChIKey of lithium 2-[[4-[2-[1-adamantyloxycarbonyl(cyclohexylmethyl)amino]ethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?
The InChIKey is WANBTXDDKOZPGL-UHFFFAOYSA-M. The full InChI is InChI=1S/C39H52N2O5S.Li/c1-26-8-6-7-11-32(26)34-21-27(12-13-33(34)36(42)40-35(37(43)44)15-17-47-2)14-16-41(25-28-9-4-3-5-10-28)38(45)46-39-22-29-18-30(23-39)20-31(19-29)24-39;/h6-8,11-13,21,28-31,35H,3-5,9-10,14-20,22-25H2,1-2H3,(H,40,42)(H,43,44);/q;+1/p-1.
What are the key properties of lithium 2-[[4-[2-[1-adamantyloxycarbonyl(cyclohexylmethyl)amino]ethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?
lithium 2-[[4-[2-[1-adamantyloxycarbonyl(cyclohexylmethyl)amino]ethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 666.85 g/mol, XLogP of 3.80, 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-[1-adamantyloxycarbonyl(cyclohexylmethyl)amino]ethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 20699127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).