lithium 2-[[4-[[(1-ethoxycarbonylpiperidin-4-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate

C28H36LiN3O5S — CID 20699119

IUPAClithium 2-[[4-[[(1-ethoxycarbonylpiperidin-4-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
SMILESCCOC(=O)N1CCC(NCc2ccc(C(=O)NC(CCSC)C(=O)[O-])c(-c3ccccc3C)c2)CC1.[Li+]
InChIInChI=1S/C28H37N3O5S.Li/c1-4-36-28(35)31-14-11-21(12-15-31)29-18-20-9-10-23(24(17-20)22-8-6-5-7-19(22)2)26(32)30-25(27(33)34)13-16-37-3;/h5-10,17,21,25,29H,4,11-16,18H2,1-3H3,(H,30,32)(H,33,34);/q;+1/p-1
InChIKeyCEHAQODCHIWCAI-UHFFFAOYSA-M
MW533.62 g/mol
LogP-0.02
Rot. Bonds11

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

lithium 2-[[4-[[(1-ethoxycarbonylpiperidin-4-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate (PubChem CID 20699119) has the molecular formula C28H36LiN3O5S and a molecular weight of 533.62 g/mol. Its IUPAC name is lithium 2-[[4-[[(1-ethoxycarbonylpiperidin-4-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namelithium 2-[[4-[[(1-ethoxycarbonylpiperidin-4-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
PubChem CID20699119
Molecular FormulaC28H36LiN3O5S
Molecular Weight533.62 g/mol
Exact Mass533.25
IUPAC Namelithium 2-[[4-[[(1-ethoxycarbonylpiperidin-4-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
SMILESCCOC(=O)N1CCC(NCc2ccc(C(=O)NC(CCSC)C(=O)[O-])c(-c3ccccc3C)c2)CC1.[Li+]
InChIInChI=1S/C28H37N3O5S.Li/c1-4-36-28(35)31-14-11-21(12-15-31)29-18-20-9-10-23(24(17-20)22-8-6-5-7-19(22)2)26(32)30-25(27(33)34)13-16-37-3;/h5-10,17,21,25,29H,4,11-16,18H2,1-3H3,(H,30,32)(H,33,34);/q;+1/p-1
InChIKeyCEHAQODCHIWCAI-UHFFFAOYSA-M
XLogP-0.02
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.62
LogP ≤ 5-0.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

(2S)-2-[[4-[(2-cyclohexylethylamino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 91931203
lithium 2-[[2-(2-methylphenyl)-4-[2-(3-phenylphenyl)ethyl]benzoyl]amino]-4-methylsulfanylbutanoate
CID 20648995
lithium 2-[[4-[2-[butyl(cyclohexylmethyl)amino]-2-oxoethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 20699413
lithium (2S)-2-[[2-(2-methylphenyl)-4-(3-naphthalen-2-ylpropyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 70227963
ethyl (2S)-2-[[4-[(2-cyclohexylethylamino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 10815574
lithium 2-[[4-[[N-[(4-chlorophenyl)methyl]anilino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 20699309
methyl 2-[[4-[3-(cyclohexylamino)propyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 20699770
sodium (2S)-2-[[4-[[1-(1-cyclohexylpyrrolidin-2-yl)-2-methoxy-2-oxoethoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 23708727
2-[[2-(2-methylphenyl)-4-[[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20699614
(2S)-2-[[2-(2-methylphenyl)-4-[(piperidin-1-ylamino)methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 70212757
lithium (2S)-2-[[4-[[1-cyclohexyl-1-(3,3-dimethylbutoxy)propan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 70225344
ethyl (2S)-2-[[4-[(1H-imidazol-5-ylmethylamino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 11431591

Frequently Asked Questions

What is the IUPAC name of lithium 2-[[4-[[(1-ethoxycarbonylpiperidin-4-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?
The IUPAC name of lithium 2-[[4-[[(1-ethoxycarbonylpiperidin-4-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate (CID 20699119) is lithium 2-[[4-[[(1-ethoxycarbonylpiperidin-4-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for lithium 2-[[4-[[(1-ethoxycarbonylpiperidin-4-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?
The canonical SMILES for lithium 2-[[4-[[(1-ethoxycarbonylpiperidin-4-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate is CCOC(=O)N1CCC(NCc2ccc(C(=O)NC(CCSC)C(=O)[O-])c(-c3ccccc3C)c2)CC1.[Li+].
What is the InChIKey of lithium 2-[[4-[[(1-ethoxycarbonylpiperidin-4-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?
The InChIKey is CEHAQODCHIWCAI-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H37N3O5S.Li/c1-4-36-28(35)31-14-11-21(12-15-31)29-18-20-9-10-23(24(17-20)22-8-6-5-7-19(22)2)26(32)30-25(27(33)34)13-16-37-3;/h5-10,17,21,25,29H,4,11-16,18H2,1-3H3,(H,30,32)(H,33,34);/q;+1/p-1.
What are the key properties of lithium 2-[[4-[[(1-ethoxycarbonylpiperidin-4-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?
lithium 2-[[4-[[(1-ethoxycarbonylpiperidin-4-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 533.62 g/mol, XLogP of -0.02, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 2-[[4-[[(1-ethoxycarbonylpiperidin-4-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 20699119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).