2-[[4-[[3-methylbutylsulfonyl(2-phenylethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid

C33H42N2O7S2 — CID 20623484

IUPAC2-[[4-[[3-methylbutylsulfonyl(2-phenylethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
SMILESCc1ccccc1-c1cc(CN(CCc2ccccc2)S(=O)(=O)CCC(C)C)ccc1C(=O)NC(CCS(C)(=O)=O)C(=O)O
InChIInChI=1S/C33H42N2O7S2/c1-24(2)17-21-44(41,42)35(19-16-26-11-6-5-7-12-26)23-27-14-15-29(30(22-27)28-13-9-8-10-25(28)3)32(36)34-31(33(37)38)18-20-43(4,39)40/h5-15,22,24,31H,16-21,23H2,1-4H3,(H,34,36)(H,37,38)
InChIKeyRIYMUEAMBHIRFT-UHFFFAOYSA-N
MW642.84 g/mol
LogP4.70
Rot. Bonds16

About 2-[[4-[[3-methylbutylsulfonyl(2-phenylethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid

2-[[4-[[3-methylbutylsulfonyl(2-phenylethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid (PubChem CID 20623484) has the molecular formula C33H42N2O7S2 and a molecular weight of 642.84 g/mol. Its IUPAC name is 2-[[4-[[3-methylbutylsulfonyl(2-phenylethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid.

Molecular Properties

Compound Name2-[[4-[[3-methylbutylsulfonyl(2-phenylethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
PubChem CID20623484
Molecular FormulaC33H42N2O7S2
Molecular Weight642.84 g/mol
Exact Mass642.24
IUPAC Name2-[[4-[[3-methylbutylsulfonyl(2-phenylethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
SMILESCc1ccccc1-c1cc(CN(CCc2ccccc2)S(=O)(=O)CCC(C)C)ccc1C(=O)NC(CCS(C)(=O)=O)C(=O)O
InChIInChI=1S/C33H42N2O7S2/c1-24(2)17-21-44(41,42)35(19-16-26-11-6-5-7-12-26)23-27-14-15-29(30(22-27)28-13-9-8-10-25(28)3)32(36)34-31(33(37)38)18-20-43(4,39)40/h5-15,22,24,31H,16-21,23H2,1-4H3,(H,34,36)(H,37,38)
InChIKeyRIYMUEAMBHIRFT-UHFFFAOYSA-N
XLogP4.70
TPSA137.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.84
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-[[3-methoxypropylsulfonyl(2-phenylethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
CID 20623402
(2S)-2-[[2-(2-methylphenyl)-4-[[2-phenylethyl(4,4,4-trifluorobutylsulfonyl)amino]methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59949344
(2S)-2-[[4-[[(1-benzylcyclopropyl)-propan-2-ylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
CID 59949529
2-[[4-[[(1-benzylcyclobutyl)-propan-2-ylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
CID 20623129
(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
(2S)-2-[[4-[[(2R,5S)-2-benzyl-5-(methylsulfonylmethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
CID 59926785
(2S)-2-[[4-[[(2S,4R)-4-benzyl-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
CID 59948411
(2S)-2-[[2-(2-methylphenyl)-4-[[pentyl(3-phenylpropyl)amino]methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 90887372
2-[[4-[(2-benzyl-5-propylpyrrolidin-1-yl)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
CID 20623271
(2S)-2-[[4-[(3-butyl-5-phenylfuran-2-yl)methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
CID 59949412
(2S)-2-[[4-[[2-cyclohexylethyl(3-methoxypropylsulfonyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59949073

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[3-methylbutylsulfonyl(2-phenylethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid?
The IUPAC name of 2-[[4-[[3-methylbutylsulfonyl(2-phenylethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid (CID 20623484) is 2-[[4-[[3-methylbutylsulfonyl(2-phenylethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid.
What is the SMILES notation for 2-[[4-[[3-methylbutylsulfonyl(2-phenylethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid?
The canonical SMILES for 2-[[4-[[3-methylbutylsulfonyl(2-phenylethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid is Cc1ccccc1-c1cc(CN(CCc2ccccc2)S(=O)(=O)CCC(C)C)ccc1C(=O)NC(CCS(C)(=O)=O)C(=O)O.
What is the InChIKey of 2-[[4-[[3-methylbutylsulfonyl(2-phenylethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid?
The InChIKey is RIYMUEAMBHIRFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N2O7S2/c1-24(2)17-21-44(41,42)35(19-16-26-11-6-5-7-12-26)23-27-14-15-29(30(22-27)28-13-9-8-10-25(28)3)32(36)34-31(33(37)38)18-20-43(4,39)40/h5-15,22,24,31H,16-21,23H2,1-4H3,(H,34,36)(H,37,38).
What are the key properties of 2-[[4-[[3-methylbutylsulfonyl(2-phenylethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid?
2-[[4-[[3-methylbutylsulfonyl(2-phenylethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid has a molecular weight of 642.84 g/mol, XLogP of 4.70, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[3-methylbutylsulfonyl(2-phenylethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid is sourced from PubChem (CID 20623484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).