lithium (2S)-2-[[4-[[2-cyclohexylethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate

C33H45LiN2O5S — CID 23679850

IUPAClithium (2S)-2-[[4-[[2-cyclohexylethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
SMILESCSCC[C@H](NC(=O)c1ccc(CN(CCC2CCCCC2)C(=O)OC(C)(C)C)cc1-c1ccccc1C)C(=O)[O-].[Li+]
InChIInChI=1S/C33H46N2O5S.Li/c1-23-11-9-10-14-26(23)28-21-25(15-16-27(28)30(36)34-29(31(37)38)18-20-41-5)22-35(32(39)40-33(2,3)4)19-17-24-12-7-6-8-13-24;/h9-11,14-16,21,24,29H,6-8,12-13,17-20,22H2,1-5H3,(H,34,36)(H,37,38);/q;+1/p-1/t29-;/m0./s1
InChIKeyGDBLSADCQKSFTG-JMAPEOGHSA-M
MW588.74 g/mol
LogP2.97
Rot. Bonds12

About lithium (2S)-2-[[4-[[2-cyclohexylethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate

lithium (2S)-2-[[4-[[2-cyclohexylethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate (PubChem CID 23679850) has the molecular formula C33H45LiN2O5S and a molecular weight of 588.74 g/mol. Its IUPAC name is lithium (2S)-2-[[4-[[2-cyclohexylethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namelithium (2S)-2-[[4-[[2-cyclohexylethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
PubChem CID23679850
Molecular FormulaC33H45LiN2O5S
Molecular Weight588.74 g/mol
Exact Mass588.32
IUPAC Namelithium (2S)-2-[[4-[[2-cyclohexylethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
SMILESCSCC[C@H](NC(=O)c1ccc(CN(CCC2CCCCC2)C(=O)OC(C)(C)C)cc1-c1ccccc1C)C(=O)[O-].[Li+]
InChIInChI=1S/C33H46N2O5S.Li/c1-23-11-9-10-14-26(23)28-21-25(15-16-27(28)30(36)34-29(31(37)38)18-20-41-5)22-35(32(39)40-33(2,3)4)19-17-24-12-7-6-8-13-24;/h9-11,14-16,21,24,29H,6-8,12-13,17-20,22H2,1-5H3,(H,34,36)(H,37,38);/q;+1/p-1/t29-;/m0./s1
InChIKeyGDBLSADCQKSFTG-JMAPEOGHSA-M
XLogP2.97
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.74
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of lithium (2S)-2-[[4-[[2-cyclohexylethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?
The IUPAC name of lithium (2S)-2-[[4-[[2-cyclohexylethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate (CID 23679850) is lithium (2S)-2-[[4-[[2-cyclohexylethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for lithium (2S)-2-[[4-[[2-cyclohexylethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?
The canonical SMILES for lithium (2S)-2-[[4-[[2-cyclohexylethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate is CSCC[C@H](NC(=O)c1ccc(CN(CCC2CCCCC2)C(=O)OC(C)(C)C)cc1-c1ccccc1C)C(=O)[O-].[Li+].
What is the InChIKey of lithium (2S)-2-[[4-[[2-cyclohexylethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?
The InChIKey is GDBLSADCQKSFTG-JMAPEOGHSA-M. The full InChI is InChI=1S/C33H46N2O5S.Li/c1-23-11-9-10-14-26(23)28-21-25(15-16-27(28)30(36)34-29(31(37)38)18-20-41-5)22-35(32(39)40-33(2,3)4)19-17-24-12-7-6-8-13-24;/h9-11,14-16,21,24,29H,6-8,12-13,17-20,22H2,1-5H3,(H,34,36)(H,37,38);/q;+1/p-1/t29-;/m0./s1.
What are the key properties of lithium (2S)-2-[[4-[[2-cyclohexylethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?
lithium (2S)-2-[[4-[[2-cyclohexylethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 588.74 g/mol, XLogP of 2.97, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for lithium (2S)-2-[[4-[[2-cyclohexylethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 23679850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).