5-amino-2-[[4-[[2-cyclohexylethyl(methyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-5-oxopentanoic acid

C29H39N3O4 — CID 18361442

IUPAC5-amino-2-[[4-[[2-cyclohexylethyl(methyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-5-oxopentanoic acid
SMILESCc1ccccc1-c1cc(CN(C)CCC2CCCCC2)ccc1C(=O)NC(CCC(N)=O)C(=O)O
InChIInChI=1S/C29H39N3O4/c1-20-8-6-7-11-23(20)25-18-22(19-32(2)17-16-21-9-4-3-5-10-21)12-13-24(25)28(34)31-26(29(35)36)14-15-27(30)33/h6-8,11-13,18,21,26H,3-5,9-10,14-17,19H2,1-2H3,(H2,30,33)(H,31,34)(H,35,36)
InChIKeyYFOFMLLFXAERDG-UHFFFAOYSA-N
MW493.65 g/mol
LogP4.51
Rot. Bonds12

About 5-amino-2-[[4-[[2-cyclohexylethyl(methyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-5-oxopentanoic acid

5-amino-2-[[4-[[2-cyclohexylethyl(methyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-5-oxopentanoic acid (PubChem CID 18361442) has the molecular formula C29H39N3O4 and a molecular weight of 493.65 g/mol. Its IUPAC name is 5-amino-2-[[4-[[2-cyclohexylethyl(methyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-amino-2-[[4-[[2-cyclohexylethyl(methyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-5-oxopentanoic acid
PubChem CID18361442
Molecular FormulaC29H39N3O4
Molecular Weight493.65 g/mol
Exact Mass493.29
IUPAC Name5-amino-2-[[4-[[2-cyclohexylethyl(methyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-5-oxopentanoic acid
SMILESCc1ccccc1-c1cc(CN(C)CCC2CCCCC2)ccc1C(=O)NC(CCC(N)=O)C(=O)O
InChIInChI=1S/C29H39N3O4/c1-20-8-6-7-11-23(20)25-18-22(19-32(2)17-16-21-9-4-3-5-10-21)12-13-24(25)28(34)31-26(29(35)36)14-15-27(30)33/h6-8,11-13,18,21,26H,3-5,9-10,14-17,19H2,1-2H3,(H2,30,33)(H,31,34)(H,35,36)
InChIKeyYFOFMLLFXAERDG-UHFFFAOYSA-N
XLogP4.51
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.65
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 5-amino-2-[[4-[[2-cyclohexylethyl(methyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-5-oxopentanoic acid with MolForge

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Related Compounds

5-amino-2-[[4-[[2-cyclohexylethyl(methyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]pentanoic acid
CID 18361146
methane;methyl (2S)-2-[[4-[[2-cyclohexylethyl(methyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 160865524
lithium 2-[[4-[[2-cyclohexylethyl(methyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-5-methoxypentanoate
CID 20699199
(2S)-2-[[4-[[[butyl(methyl)amino]-(2-cyclohexylethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59949028
(2S)-2-[[4-[[benzenesulfonyl(3-cyclohexylpropyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20698963
2-[[4-[[2-cyclohexylethyl(furan-2-ylmethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20699183
ethyl (2S)-2-[[4-[[benzyl(2-cyclohexylethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 10769893
(2S)-2-[[4-[[2-cyclohexylethyl(3-methoxypropylsulfonyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59949073
methyl 2-[[4-[[2-cyclohexylethyl(2-methylsulfanylethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 20699733
2-[[4-[[(3-cyclohexyl-1-oxo-1-piperidin-1-ylpropan-2-yl)-methylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
CID 20623164
methyl (2S)-2-[[4-[[2-cyclohexylethyl(2-fluoroethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 91035284
(2S)-2-[[4-[[[(2R)-1-cyclohexylbutan-2-yl]-[(3,5-difluorophenyl)methyl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 149051121

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[[4-[[2-cyclohexylethyl(methyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-5-oxopentanoic acid?
The IUPAC name of 5-amino-2-[[4-[[2-cyclohexylethyl(methyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-5-oxopentanoic acid (CID 18361442) is 5-amino-2-[[4-[[2-cyclohexylethyl(methyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-amino-2-[[4-[[2-cyclohexylethyl(methyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-5-oxopentanoic acid?
The canonical SMILES for 5-amino-2-[[4-[[2-cyclohexylethyl(methyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-5-oxopentanoic acid is Cc1ccccc1-c1cc(CN(C)CCC2CCCCC2)ccc1C(=O)NC(CCC(N)=O)C(=O)O.
What is the InChIKey of 5-amino-2-[[4-[[2-cyclohexylethyl(methyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-5-oxopentanoic acid?
The InChIKey is YFOFMLLFXAERDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N3O4/c1-20-8-6-7-11-23(20)25-18-22(19-32(2)17-16-21-9-4-3-5-10-21)12-13-24(25)28(34)31-26(29(35)36)14-15-27(30)33/h6-8,11-13,18,21,26H,3-5,9-10,14-17,19H2,1-2H3,(H2,30,33)(H,31,34)(H,35,36).
What are the key properties of 5-amino-2-[[4-[[2-cyclohexylethyl(methyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-5-oxopentanoic acid?
5-amino-2-[[4-[[2-cyclohexylethyl(methyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-5-oxopentanoic acid has a molecular weight of 493.65 g/mol, XLogP of 4.51, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[[4-[[2-cyclohexylethyl(methyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18361442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).