2-[[4-[1-[2-[(dimethylamino)methyl]-1,3-oxazol-5-yl]pentoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid

C31H41N3O7S — CID 20623084

IUPAC2-[[4-[1-[2-[(dimethylamino)methyl]-1,3-oxazol-5-yl]pentoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
SMILESCCCCC(OCc1ccc(C(=O)NC(CCS(C)(=O)=O)C(=O)O)c(-c2ccccc2C)c1)c1cnc(CN(C)C)o1
InChIInChI=1S/C31H41N3O7S/c1-6-7-12-27(28-18-32-29(41-28)19-34(3)4)40-20-22-13-14-24(25(17-22)23-11-9-8-10-21(23)2)30(35)33-26(31(36)37)15-16-42(5,38)39/h8-11,13-14,17-18,26-27H,6-7,12,15-16,19-20H2,1-5H3,(H,33,35)(H,36,37)
InChIKeyHRGLEUIKLZNJGN-UHFFFAOYSA-N
MW599.75 g/mol
LogP4.78
Rot. Bonds16

About 2-[[4-[1-[2-[(dimethylamino)methyl]-1,3-oxazol-5-yl]pentoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid

2-[[4-[1-[2-[(dimethylamino)methyl]-1,3-oxazol-5-yl]pentoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid (PubChem CID 20623084) has the molecular formula C31H41N3O7S and a molecular weight of 599.75 g/mol. Its IUPAC name is 2-[[4-[1-[2-[(dimethylamino)methyl]-1,3-oxazol-5-yl]pentoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid.

Molecular Properties

Compound Name2-[[4-[1-[2-[(dimethylamino)methyl]-1,3-oxazol-5-yl]pentoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
PubChem CID20623084
Molecular FormulaC31H41N3O7S
Molecular Weight599.75 g/mol
Exact Mass599.27
IUPAC Name2-[[4-[1-[2-[(dimethylamino)methyl]-1,3-oxazol-5-yl]pentoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
SMILESCCCCC(OCc1ccc(C(=O)NC(CCS(C)(=O)=O)C(=O)O)c(-c2ccccc2C)c1)c1cnc(CN(C)C)o1
InChIInChI=1S/C31H41N3O7S/c1-6-7-12-27(28-18-32-29(41-28)19-34(3)4)40-20-22-13-14-24(25(17-22)23-11-9-8-10-21(23)2)30(35)33-26(31(36)37)15-16-42(5,38)39/h8-11,13-14,17-18,26-27H,6-7,12,15-16,19-20H2,1-5H3,(H,33,35)(H,36,37)
InChIKeyHRGLEUIKLZNJGN-UHFFFAOYSA-N
XLogP4.78
TPSA139.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.75
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[2-(2-methylphenyl)-4-[1-(2-phenyl-1,3-thiazol-5-yl)pentoxymethyl]benzoyl]amino]-4-methylsulfonylbutanoic acid
CID 20623855
(2S)-2-[[4-[(3-butyl-5-phenylfuran-2-yl)methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
CID 59949412
(2S)-2-[[4-[[(1R)-2-ethoxy-1-(3-propan-2-ylphenyl)ethoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
CID 59949095
2-[[4-[[1-(2,3-dihydro-1-benzofuran-5-yl)-2-ethylsulfanylethoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
CID 20623070
2-[[4-[[3-methoxypropylsulfonyl(2-phenylethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
CID 20623402
2-[[4-[[1-cyclohexyl-3-(ethylamino)propan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
CID 20648687
2-[[4-[[3-methylbutylsulfonyl(2-phenylethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
CID 20623484
(2S)-2-[[4-[1-(3-methoxyphenyl)pentoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59948776
(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
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-[[(1S)-2-ethoxy-1-phenylethoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59953326

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[1-[2-[(dimethylamino)methyl]-1,3-oxazol-5-yl]pentoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid?
The IUPAC name of 2-[[4-[1-[2-[(dimethylamino)methyl]-1,3-oxazol-5-yl]pentoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid (CID 20623084) is 2-[[4-[1-[2-[(dimethylamino)methyl]-1,3-oxazol-5-yl]pentoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid.
What is the SMILES notation for 2-[[4-[1-[2-[(dimethylamino)methyl]-1,3-oxazol-5-yl]pentoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid?
The canonical SMILES for 2-[[4-[1-[2-[(dimethylamino)methyl]-1,3-oxazol-5-yl]pentoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid is CCCCC(OCc1ccc(C(=O)NC(CCS(C)(=O)=O)C(=O)O)c(-c2ccccc2C)c1)c1cnc(CN(C)C)o1.
What is the InChIKey of 2-[[4-[1-[2-[(dimethylamino)methyl]-1,3-oxazol-5-yl]pentoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid?
The InChIKey is HRGLEUIKLZNJGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N3O7S/c1-6-7-12-27(28-18-32-29(41-28)19-34(3)4)40-20-22-13-14-24(25(17-22)23-11-9-8-10-21(23)2)30(35)33-26(31(36)37)15-16-42(5,38)39/h8-11,13-14,17-18,26-27H,6-7,12,15-16,19-20H2,1-5H3,(H,33,35)(H,36,37).
What are the key properties of 2-[[4-[1-[2-[(dimethylamino)methyl]-1,3-oxazol-5-yl]pentoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid?
2-[[4-[1-[2-[(dimethylamino)methyl]-1,3-oxazol-5-yl]pentoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid has a molecular weight of 599.75 g/mol, XLogP of 4.78, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[1-[2-[(dimethylamino)methyl]-1,3-oxazol-5-yl]pentoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid is sourced from PubChem (CID 20623084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).