2-[[4-[[(1-benzylcyclobutyl)-propan-2-ylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid

C34H42N2O5S — CID 20623129

IUPAC2-[[4-[[(1-benzylcyclobutyl)-propan-2-ylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
SMILESCc1ccccc1-c1cc(CN(C(C)C)C2(Cc3ccccc3)CCC2)ccc1C(=O)NC(CCS(C)(=O)=O)C(=O)O
InChIInChI=1S/C34H42N2O5S/c1-24(2)36(34(18-10-19-34)22-26-12-6-5-7-13-26)23-27-15-16-29(30(21-27)28-14-9-8-11-25(28)3)32(37)35-31(33(38)39)17-20-42(4,40)41/h5-9,11-16,21,24,31H,10,17-20,22-23H2,1-4H3,(H,35,37)(H,38,39)
InChIKeyWPBNCIFGLXZVJU-UHFFFAOYSA-N
MW590.79 g/mol
LogP5.66
Rot. Bonds13

About 2-[[4-[[(1-benzylcyclobutyl)-propan-2-ylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid

2-[[4-[[(1-benzylcyclobutyl)-propan-2-ylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid (PubChem CID 20623129) has the molecular formula C34H42N2O5S and a molecular weight of 590.79 g/mol. Its IUPAC name is 2-[[4-[[(1-benzylcyclobutyl)-propan-2-ylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid.

Molecular Properties

Compound Name2-[[4-[[(1-benzylcyclobutyl)-propan-2-ylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
PubChem CID20623129
Molecular FormulaC34H42N2O5S
Molecular Weight590.79 g/mol
Exact Mass590.28
IUPAC Name2-[[4-[[(1-benzylcyclobutyl)-propan-2-ylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
SMILESCc1ccccc1-c1cc(CN(C(C)C)C2(Cc3ccccc3)CCC2)ccc1C(=O)NC(CCS(C)(=O)=O)C(=O)O
InChIInChI=1S/C34H42N2O5S/c1-24(2)36(34(18-10-19-34)22-26-12-6-5-7-13-26)23-27-15-16-29(30(21-27)28-14-9-8-11-25(28)3)32(37)35-31(33(38)39)17-20-42(4,40)41/h5-9,11-16,21,24,31H,10,17-20,22-23H2,1-4H3,(H,35,37)(H,38,39)
InChIKeyWPBNCIFGLXZVJU-UHFFFAOYSA-N
XLogP5.66
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.79
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[4-[[(1-benzylcyclobutyl)-propan-2-ylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid with MolForge

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Related Compounds

(2S)-2-[[4-[[(1-benzylcyclopropyl)-propan-2-ylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
CID 59949529
(2S)-2-[[4-[[[1-(cyclohexylmethyl)cyclopentyl]-propan-2-ylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
CID 59948734
2-[[4-[[[1-(cyclohexylmethyl)cyclopentyl]-propan-2-ylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
CID 20623202
2-[[4-[[[1-(cyclohexylmethyl)cyclobutyl]-cyclopropylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
CID 20623196
2-[[4-[[3-methylbutylsulfonyl(2-phenylethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
CID 20623484
2-[[4-[[3-methoxypropylsulfonyl(2-phenylethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
CID 20623402
2-[[4-[[(3-cyclohexyl-1-oxo-1-piperidin-1-ylpropan-2-yl)-methylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
CID 20623164
(2S)-2-[[4-[[(2R,5S)-2-benzyl-5-(methylsulfonylmethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
CID 59926785
2-[[4-[(2-benzyl-5-propylpyrrolidin-1-yl)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
CID 20623271
(2S)-2-[[4-[[[(2R)-1-cyclohexyl-3-[(2-methylpropan-2-yl)oxy]propan-2-yl]-cyclopropylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
CID 59948882
2-[[4-[[[1-(cyclohexylmethyl)cyclobutyl]-cyclopropylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20623195
2-[[4-[[2-benzyl-5-(methoxymethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
CID 20623265

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[(1-benzylcyclobutyl)-propan-2-ylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid?
The IUPAC name of 2-[[4-[[(1-benzylcyclobutyl)-propan-2-ylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid (CID 20623129) is 2-[[4-[[(1-benzylcyclobutyl)-propan-2-ylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid.
What is the SMILES notation for 2-[[4-[[(1-benzylcyclobutyl)-propan-2-ylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid?
The canonical SMILES for 2-[[4-[[(1-benzylcyclobutyl)-propan-2-ylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid is Cc1ccccc1-c1cc(CN(C(C)C)C2(Cc3ccccc3)CCC2)ccc1C(=O)NC(CCS(C)(=O)=O)C(=O)O.
What is the InChIKey of 2-[[4-[[(1-benzylcyclobutyl)-propan-2-ylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid?
The InChIKey is WPBNCIFGLXZVJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N2O5S/c1-24(2)36(34(18-10-19-34)22-26-12-6-5-7-13-26)23-27-15-16-29(30(21-27)28-14-9-8-11-25(28)3)32(37)35-31(33(38)39)17-20-42(4,40)41/h5-9,11-16,21,24,31H,10,17-20,22-23H2,1-4H3,(H,35,37)(H,38,39).
What are the key properties of 2-[[4-[[(1-benzylcyclobutyl)-propan-2-ylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid?
2-[[4-[[(1-benzylcyclobutyl)-propan-2-ylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid has a molecular weight of 590.79 g/mol, XLogP of 5.66, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[(1-benzylcyclobutyl)-propan-2-ylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid is sourced from PubChem (CID 20623129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).