2-[[2-(2-methylphenyl)-4-[1-(2-phenyl-1,3-thiazol-5-yl)pentoxymethyl]benzoyl]amino]-4-methylsulfonylbutanoic acid

C34H38N2O6S2 — CID 20623855

IUPAC2-[[2-(2-methylphenyl)-4-[1-(2-phenyl-1,3-thiazol-5-yl)pentoxymethyl]benzoyl]amino]-4-methylsulfonylbutanoic acid
SMILESCCCCC(OCc1ccc(C(=O)NC(CCS(C)(=O)=O)C(=O)O)c(-c2ccccc2C)c1)c1cnc(-c2ccccc2)s1
InChIInChI=1S/C34H38N2O6S2/c1-4-5-15-30(31-21-35-33(43-31)25-12-7-6-8-13-25)42-22-24-16-17-27(28(20-24)26-14-10-9-11-23(26)2)32(37)36-29(34(38)39)18-19-44(3,40)41/h6-14,16-17,20-21,29-30H,4-5,15,18-19,22H2,1-3H3,(H,36,37)(H,38,39)
InChIKeyBWAGPBHWIOJQAE-UHFFFAOYSA-N
MW634.82 g/mol
LogP6.85
Rot. Bonds15

About 2-[[2-(2-methylphenyl)-4-[1-(2-phenyl-1,3-thiazol-5-yl)pentoxymethyl]benzoyl]amino]-4-methylsulfonylbutanoic acid

2-[[2-(2-methylphenyl)-4-[1-(2-phenyl-1,3-thiazol-5-yl)pentoxymethyl]benzoyl]amino]-4-methylsulfonylbutanoic acid (PubChem CID 20623855) has the molecular formula C34H38N2O6S2 and a molecular weight of 634.82 g/mol. Its IUPAC name is 2-[[2-(2-methylphenyl)-4-[1-(2-phenyl-1,3-thiazol-5-yl)pentoxymethyl]benzoyl]amino]-4-methylsulfonylbutanoic acid.

Molecular Properties

Compound Name2-[[2-(2-methylphenyl)-4-[1-(2-phenyl-1,3-thiazol-5-yl)pentoxymethyl]benzoyl]amino]-4-methylsulfonylbutanoic acid
PubChem CID20623855
Molecular FormulaC34H38N2O6S2
Molecular Weight634.82 g/mol
Exact Mass634.22
IUPAC Name2-[[2-(2-methylphenyl)-4-[1-(2-phenyl-1,3-thiazol-5-yl)pentoxymethyl]benzoyl]amino]-4-methylsulfonylbutanoic acid
SMILESCCCCC(OCc1ccc(C(=O)NC(CCS(C)(=O)=O)C(=O)O)c(-c2ccccc2C)c1)c1cnc(-c2ccccc2)s1
InChIInChI=1S/C34H38N2O6S2/c1-4-5-15-30(31-21-35-33(43-31)25-12-7-6-8-13-25)42-22-24-16-17-27(28(20-24)26-14-10-9-11-23(26)2)32(37)36-29(34(38)39)18-19-44(3,40)41/h6-14,16-17,20-21,29-30H,4-5,15,18-19,22H2,1-3H3,(H,36,37)(H,38,39)
InChIKeyBWAGPBHWIOJQAE-UHFFFAOYSA-N
XLogP6.85
TPSA122.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.82
LogP ≤ 56.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-[1-[2-[(dimethylamino)methyl]-1,3-oxazol-5-yl]pentoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
CID 20623084
(2S)-2-[[4-[[(1R)-2-ethoxy-1-(3-propan-2-ylphenyl)ethoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
CID 59949095
(2S)-2-[[4-[(3-butyl-5-phenylfuran-2-yl)methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
CID 59949412
2-[[4-[[1-cyclohexyl-3-(ethylamino)propan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
CID 20648687
(2S)-2-[[4-[1-(3-methoxyphenyl)pentoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59948776
2-[[4-[[1-(2,3-dihydro-1-benzofuran-5-yl)-2-ethylsulfanylethoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
CID 20623070
(2S)-2-[[4-[[(1R)-2-ethylsulfanyl-1-(5-phenylthiophen-2-yl)ethoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59953634
lithium;(2S)-2-[[4-[[2-(4-chlorophenyl)-1,3-thiazol-5-yl]methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
CID 173281494
2-[[4-[[3-methoxypropylsulfonyl(2-phenylethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
CID 20623402
(2S)-2-[[4-[[(1S)-2-ethoxy-1-phenylethoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59953326
(2S)-2-[[4-[[(1R)-2-ethoxy-1-phenylethoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59949023
2-[[4-[[3-methylbutylsulfonyl(2-phenylethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
CID 20623484

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-methylphenyl)-4-[1-(2-phenyl-1,3-thiazol-5-yl)pentoxymethyl]benzoyl]amino]-4-methylsulfonylbutanoic acid?
The IUPAC name of 2-[[2-(2-methylphenyl)-4-[1-(2-phenyl-1,3-thiazol-5-yl)pentoxymethyl]benzoyl]amino]-4-methylsulfonylbutanoic acid (CID 20623855) is 2-[[2-(2-methylphenyl)-4-[1-(2-phenyl-1,3-thiazol-5-yl)pentoxymethyl]benzoyl]amino]-4-methylsulfonylbutanoic acid.
What is the SMILES notation for 2-[[2-(2-methylphenyl)-4-[1-(2-phenyl-1,3-thiazol-5-yl)pentoxymethyl]benzoyl]amino]-4-methylsulfonylbutanoic acid?
The canonical SMILES for 2-[[2-(2-methylphenyl)-4-[1-(2-phenyl-1,3-thiazol-5-yl)pentoxymethyl]benzoyl]amino]-4-methylsulfonylbutanoic acid is CCCCC(OCc1ccc(C(=O)NC(CCS(C)(=O)=O)C(=O)O)c(-c2ccccc2C)c1)c1cnc(-c2ccccc2)s1.
What is the InChIKey of 2-[[2-(2-methylphenyl)-4-[1-(2-phenyl-1,3-thiazol-5-yl)pentoxymethyl]benzoyl]amino]-4-methylsulfonylbutanoic acid?
The InChIKey is BWAGPBHWIOJQAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N2O6S2/c1-4-5-15-30(31-21-35-33(43-31)25-12-7-6-8-13-25)42-22-24-16-17-27(28(20-24)26-14-10-9-11-23(26)2)32(37)36-29(34(38)39)18-19-44(3,40)41/h6-14,16-17,20-21,29-30H,4-5,15,18-19,22H2,1-3H3,(H,36,37)(H,38,39).
What are the key properties of 2-[[2-(2-methylphenyl)-4-[1-(2-phenyl-1,3-thiazol-5-yl)pentoxymethyl]benzoyl]amino]-4-methylsulfonylbutanoic acid?
2-[[2-(2-methylphenyl)-4-[1-(2-phenyl-1,3-thiazol-5-yl)pentoxymethyl]benzoyl]amino]-4-methylsulfonylbutanoic acid has a molecular weight of 634.82 g/mol, XLogP of 6.85, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-methylphenyl)-4-[1-(2-phenyl-1,3-thiazol-5-yl)pentoxymethyl]benzoyl]amino]-4-methylsulfonylbutanoic acid is sourced from PubChem (CID 20623855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).