lithium 2-[[4-(1-amino-2,3-dicyclohexylpropyl)-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid

C34H48LiN2O3S+ — CID 18361285

IUPAClithium 2-[[4-(1-amino-2,3-dicyclohexylpropyl)-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)c1ccc(C(N)C(CC2CCCCC2)C2CCCCC2)cc1-c1ccccc1C)C(=O)O.[Li+]
InChIInChI=1S/C34H48N2O3S.Li/c1-23-11-9-10-16-27(23)30-22-26(17-18-28(30)33(37)36-31(34(38)39)19-20-40-2)32(35)29(25-14-7-4-8-15-25)21-24-12-5-3-6-13-24;/h9-11,16-18,22,24-25,29,31-32H,3-8,12-15,19-21,35H2,1-2H3,(H,36,37)(H,38,39);/q;+1
InChIKeyAXCGCYMCVDLYMJ-UHFFFAOYSA-N
MW571.78 g/mol
LogP4.77
Rot. Bonds12

About lithium 2-[[4-(1-amino-2,3-dicyclohexylpropyl)-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid

lithium 2-[[4-(1-amino-2,3-dicyclohexylpropyl)-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 18361285) has the molecular formula C34H48LiN2O3S+ and a molecular weight of 571.78 g/mol. Its IUPAC name is lithium 2-[[4-(1-amino-2,3-dicyclohexylpropyl)-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Namelithium 2-[[4-(1-amino-2,3-dicyclohexylpropyl)-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID18361285
Molecular FormulaC34H48LiN2O3S+
Molecular Weight571.78 g/mol
Exact Mass571.35
IUPAC Namelithium 2-[[4-(1-amino-2,3-dicyclohexylpropyl)-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)c1ccc(C(N)C(CC2CCCCC2)C2CCCCC2)cc1-c1ccccc1C)C(=O)O.[Li+]
InChIInChI=1S/C34H48N2O3S.Li/c1-23-11-9-10-16-27(23)30-22-26(17-18-28(30)33(37)36-31(34(38)39)19-20-40-2)32(35)29(25-14-7-4-8-15-25)21-24-12-5-3-6-13-24;/h9-11,16-18,22,24-25,29,31-32H,3-8,12-15,19-21,35H2,1-2H3,(H,36,37)(H,38,39);/q;+1
InChIKeyAXCGCYMCVDLYMJ-UHFFFAOYSA-N
XLogP4.77
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.78
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze lithium 2-[[4-(1-amino-2,3-dicyclohexylpropyl)-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid with MolForge

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Related Compounds

CID 70229467
CID 70229467
lithium;2-[[4-[1-(1-cyclohexylpentan-2-ylamino)ethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
CID 173014520
lithium;2-[[4-[(E)-3-cyclohexylprop-1-enyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
CID 173282164
2-[[4-[butylsulfanyl(1-cyclohexylpropan-2-yloxy)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 67633648
(2S)-2-[[4-[(E)-3-cyclohexylprop-1-enyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59953598
(2S)-2-[[4-[[(2S)-1-cyclohexyl-3-methylsulfanylpropan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59949186
2-[[4-[(1-cyclohexyl-3-methylsulfanylpropan-2-yl)oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22014179
lithium;(2S)-2-[[4-[[(2S)-1-cyclohexyl-3-propan-2-yloxypropan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
CID 173281576
lithium;(2S)-2-[[4-[(1-cyclohexyl-3-phenylsulfanylpropan-2-yl)oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
CID 173281489
(2S)-2-[[4-[(1-cyclohexyl-3-phenylsulfanylpropan-2-yl)oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 67633953
(2S)-2-[[4-[[(2S)-1-cyclohexyl-3-phenylsulfanylpropan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59948889
(2S)-2-[[4-[[[(3R)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 91061553

Frequently Asked Questions

What is the IUPAC name of lithium 2-[[4-(1-amino-2,3-dicyclohexylpropyl)-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of lithium 2-[[4-(1-amino-2,3-dicyclohexylpropyl)-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (CID 18361285) is lithium 2-[[4-(1-amino-2,3-dicyclohexylpropyl)-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for lithium 2-[[4-(1-amino-2,3-dicyclohexylpropyl)-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for lithium 2-[[4-(1-amino-2,3-dicyclohexylpropyl)-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)c1ccc(C(N)C(CC2CCCCC2)C2CCCCC2)cc1-c1ccccc1C)C(=O)O.[Li+].
What is the InChIKey of lithium 2-[[4-(1-amino-2,3-dicyclohexylpropyl)-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is AXCGCYMCVDLYMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48N2O3S.Li/c1-23-11-9-10-16-27(23)30-22-26(17-18-28(30)33(37)36-31(34(38)39)19-20-40-2)32(35)29(25-14-7-4-8-15-25)21-24-12-5-3-6-13-24;/h9-11,16-18,22,24-25,29,31-32H,3-8,12-15,19-21,35H2,1-2H3,(H,36,37)(H,38,39);/q;+1.
What are the key properties of lithium 2-[[4-(1-amino-2,3-dicyclohexylpropyl)-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
lithium 2-[[4-(1-amino-2,3-dicyclohexylpropyl)-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 571.78 g/mol, XLogP of 4.77, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 2-[[4-(1-amino-2,3-dicyclohexylpropyl)-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 18361285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).