lithium (2S)-2-[[4-[(1,3-dicyclohexylpropan-2-ylamino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate

C35H49LiN2O3S — CID 23702108

IUPAClithium (2S)-2-[[4-[(1,3-dicyclohexylpropan-2-ylamino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
SMILESCSCC[C@H](NC(=O)c1ccc(CNC(CC2CCCCC2)CC2CCCCC2)cc1-c1ccccc1C)C(=O)[O-].[Li+]
InChIInChI=1S/C35H50N2O3S.Li/c1-25-11-9-10-16-30(25)32-23-28(17-18-31(32)34(38)37-33(35(39)40)19-20-41-2)24-36-29(21-26-12-5-3-6-13-26)22-27-14-7-4-8-15-27;/h9-11,16-18,23,26-27,29,33,36H,3-8,12-15,19-22,24H2,1-2H3,(H,37,38)(H,39,40);/q;+1/p-1/t33-;/m0./s1
InChIKeyJDPXURYQNOAFPC-WAQYZQTGSA-M
MW584.80 g/mol
LogP3.67
Rot. Bonds14

About lithium (2S)-2-[[4-[(1,3-dicyclohexylpropan-2-ylamino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate

lithium (2S)-2-[[4-[(1,3-dicyclohexylpropan-2-ylamino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate (PubChem CID 23702108) has the molecular formula C35H49LiN2O3S and a molecular weight of 584.80 g/mol. Its IUPAC name is lithium (2S)-2-[[4-[(1,3-dicyclohexylpropan-2-ylamino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namelithium (2S)-2-[[4-[(1,3-dicyclohexylpropan-2-ylamino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
PubChem CID23702108
Molecular FormulaC35H49LiN2O3S
Molecular Weight584.80 g/mol
Exact Mass584.36
IUPAC Namelithium (2S)-2-[[4-[(1,3-dicyclohexylpropan-2-ylamino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
SMILESCSCC[C@H](NC(=O)c1ccc(CNC(CC2CCCCC2)CC2CCCCC2)cc1-c1ccccc1C)C(=O)[O-].[Li+]
InChIInChI=1S/C35H50N2O3S.Li/c1-25-11-9-10-16-30(25)32-23-28(17-18-31(32)34(38)37-33(35(39)40)19-20-41-2)24-36-29(21-26-12-5-3-6-13-26)22-27-14-7-4-8-15-27;/h9-11,16-18,23,26-27,29,33,36H,3-8,12-15,19-22,24H2,1-2H3,(H,37,38)(H,39,40);/q;+1/p-1/t33-;/m0./s1
InChIKeyJDPXURYQNOAFPC-WAQYZQTGSA-M
XLogP3.67
TPSA81.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.80
LogP ≤ 53.67
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-[(1,3-dicyclohexylpropan-2-ylamino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?
The IUPAC name of lithium (2S)-2-[[4-[(1,3-dicyclohexylpropan-2-ylamino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate (CID 23702108) is lithium (2S)-2-[[4-[(1,3-dicyclohexylpropan-2-ylamino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for lithium (2S)-2-[[4-[(1,3-dicyclohexylpropan-2-ylamino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?
The canonical SMILES for lithium (2S)-2-[[4-[(1,3-dicyclohexylpropan-2-ylamino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate is CSCC[C@H](NC(=O)c1ccc(CNC(CC2CCCCC2)CC2CCCCC2)cc1-c1ccccc1C)C(=O)[O-].[Li+].
What is the InChIKey of lithium (2S)-2-[[4-[(1,3-dicyclohexylpropan-2-ylamino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?
The InChIKey is JDPXURYQNOAFPC-WAQYZQTGSA-M. The full InChI is InChI=1S/C35H50N2O3S.Li/c1-25-11-9-10-16-30(25)32-23-28(17-18-31(32)34(38)37-33(35(39)40)19-20-41-2)24-36-29(21-26-12-5-3-6-13-26)22-27-14-7-4-8-15-27;/h9-11,16-18,23,26-27,29,33,36H,3-8,12-15,19-22,24H2,1-2H3,(H,37,38)(H,39,40);/q;+1/p-1/t33-;/m0./s1.
What are the key properties of lithium (2S)-2-[[4-[(1,3-dicyclohexylpropan-2-ylamino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?
lithium (2S)-2-[[4-[(1,3-dicyclohexylpropan-2-ylamino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 584.80 g/mol, XLogP of 3.67, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for lithium (2S)-2-[[4-[(1,3-dicyclohexylpropan-2-ylamino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 23702108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).