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

C30H41LiN2O3S — CID 23679846

IUPAClithium (2S)-2-[[4-[[[(2R)-1-cyclohexylbutan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
SMILESCC[C@H](CC1CCCCC1)NCc1ccc(C(=O)N[C@@H](CCSC)C(=O)[O-])c(-c2ccccc2C)c1.[Li+]
InChIInChI=1S/C30H42N2O3S.Li/c1-4-24(18-22-11-6-5-7-12-22)31-20-23-14-15-26(27(19-23)25-13-9-8-10-21(25)2)29(33)32-28(30(34)35)16-17-36-3;/h8-10,13-15,19,22,24,28,31H,4-7,11-12,16-18,20H2,1-3H3,(H,32,33)(H,34,35);/q;+1/p-1/t24-,28+;/m1./s1
InChIKeyVQBUBCMFOFDZLE-CCUCXNRWSA-M
MW516.68 g/mol
LogP2.11
Rot. Bonds13

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

lithium (2S)-2-[[4-[[[(2R)-1-cyclohexylbutan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate (PubChem CID 23679846) has the molecular formula C30H41LiN2O3S and a molecular weight of 516.68 g/mol. Its IUPAC name is lithium (2S)-2-[[4-[[[(2R)-1-cyclohexylbutan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namelithium (2S)-2-[[4-[[[(2R)-1-cyclohexylbutan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
PubChem CID23679846
Molecular FormulaC30H41LiN2O3S
Molecular Weight516.68 g/mol
Exact Mass516.30
IUPAC Namelithium (2S)-2-[[4-[[[(2R)-1-cyclohexylbutan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
SMILESCC[C@H](CC1CCCCC1)NCc1ccc(C(=O)N[C@@H](CCSC)C(=O)[O-])c(-c2ccccc2C)c1.[Li+]
InChIInChI=1S/C30H42N2O3S.Li/c1-4-24(18-22-11-6-5-7-12-22)31-20-23-14-15-26(27(19-23)25-13-9-8-10-21(25)2)29(33)32-28(30(34)35)16-17-36-3;/h8-10,13-15,19,22,24,28,31H,4-7,11-12,16-18,20H2,1-3H3,(H,32,33)(H,34,35);/q;+1/p-1/t24-,28+;/m1./s1
InChIKeyVQBUBCMFOFDZLE-CCUCXNRWSA-M
XLogP2.11
TPSA81.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.68
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze lithium (2S)-2-[[4-[[[(2R)-1-cyclohexylbutan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate with MolForge

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Launch Full Analysis

Related Compounds

Abt-839
CID 447312
(2S)-2-{[4-({[(2S)-1-cyclohexyl-3-(ethylsulfanyl)propan-2-yl]amino}methyl)-2-(2-methylphenyl)phenyl]formamido}-4-(methylsulfanyl)butanoic acid
CID 10721546
H-Cdp-ala-Gly-Phe-leu-OH
CID 44439876
H-Cdp-Gly-Gly-Phe-Leu-OH
CID 44439880
(2S)-2-[[4-[[[(2S)-1-cyclohexyl-3-cyclohexylsulfanylpropan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 10555729
(2S)-2-[[4-[[[(2S)-1-cyclohexyl-3-phenylsulfanylpropan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 10579545
(2S)-2-[[4-[[[(2S)-1-cyclohexyl-3-hydroxypropan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 10601855
(2S)-2-[[4-[[[(2S)-1-cyclohexyl-3-ethylsulfonylpropan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 10651030
(2S)-2-[[4-[[[(2S)-1-cyclohexyl-3-(2-methylphenyl)sulfanylpropan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 10651501
lithium (2S)-2-[[4-[[2-cyclohexylethyl(methyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 23679292
lithium (2S)-2-[[4-[[2-cyclohexylethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 23679850
lithium (2S)-2-[[4-[[[(2S)-1-cyclohexyl-3-methoxypropan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 23692723

Frequently Asked Questions

What is the IUPAC name of lithium (2S)-2-[[4-[[[(2R)-1-cyclohexylbutan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?
The IUPAC name of lithium (2S)-2-[[4-[[[(2R)-1-cyclohexylbutan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate (CID 23679846) is lithium (2S)-2-[[4-[[[(2R)-1-cyclohexylbutan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for lithium (2S)-2-[[4-[[[(2R)-1-cyclohexylbutan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?
The canonical SMILES for lithium (2S)-2-[[4-[[[(2R)-1-cyclohexylbutan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate is CC[C@H](CC1CCCCC1)NCc1ccc(C(=O)N[C@@H](CCSC)C(=O)[O-])c(-c2ccccc2C)c1.[Li+].
What is the InChIKey of lithium (2S)-2-[[4-[[[(2R)-1-cyclohexylbutan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?
The InChIKey is VQBUBCMFOFDZLE-CCUCXNRWSA-M. The full InChI is InChI=1S/C30H42N2O3S.Li/c1-4-24(18-22-11-6-5-7-12-22)31-20-23-14-15-26(27(19-23)25-13-9-8-10-21(25)2)29(33)32-28(30(34)35)16-17-36-3;/h8-10,13-15,19,22,24,28,31H,4-7,11-12,16-18,20H2,1-3H3,(H,32,33)(H,34,35);/q;+1/p-1/t24-,28+;/m1./s1.
What are the key properties of lithium (2S)-2-[[4-[[[(2R)-1-cyclohexylbutan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?
lithium (2S)-2-[[4-[[[(2R)-1-cyclohexylbutan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 516.68 g/mol, XLogP of 2.11, 13 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-cyclohexylbutan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 23679846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).