(2S)-2-[[2-(2-methylphenyl)-4-[[2-phenylethyl(4,4,4-trifluorobutylsulfonyl)amino]methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid

C32H37F3N2O5S2 — CID 59949344

IUPAC(2S)-2-[[2-(2-methylphenyl)-4-[[2-phenylethyl(4,4,4-trifluorobutylsulfonyl)amino]methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)c1ccc(CN(CCc2ccccc2)S(=O)(=O)CCCC(F)(F)F)cc1-c1ccccc1C)C(=O)O
InChIInChI=1S/C32H37F3N2O5S2/c1-23-9-6-7-12-26(23)28-21-25(13-14-27(28)30(38)36-29(31(39)40)16-19-43-2)22-37(18-15-24-10-4-3-5-11-24)44(41,42)20-8-17-32(33,34)35/h3-7,9-14,21,29H,8,15-20,22H2,1-2H3,(H,36,38)(H,39,40)/t29-/m0/s1
InChIKeyKAIQFYOEOBDYAM-LJAQVGFWSA-N
MW650.79 g/mol
LogP6.32
Rot. Bonds16

About (2S)-2-[[2-(2-methylphenyl)-4-[[2-phenylethyl(4,4,4-trifluorobutylsulfonyl)amino]methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid

(2S)-2-[[2-(2-methylphenyl)-4-[[2-phenylethyl(4,4,4-trifluorobutylsulfonyl)amino]methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 59949344) has the molecular formula C32H37F3N2O5S2 and a molecular weight of 650.79 g/mol. Its IUPAC name is (2S)-2-[[2-(2-methylphenyl)-4-[[2-phenylethyl(4,4,4-trifluorobutylsulfonyl)amino]methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(2-methylphenyl)-4-[[2-phenylethyl(4,4,4-trifluorobutylsulfonyl)amino]methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID59949344
Molecular FormulaC32H37F3N2O5S2
Molecular Weight650.79 g/mol
Exact Mass650.21
IUPAC Name(2S)-2-[[2-(2-methylphenyl)-4-[[2-phenylethyl(4,4,4-trifluorobutylsulfonyl)amino]methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)c1ccc(CN(CCc2ccccc2)S(=O)(=O)CCCC(F)(F)F)cc1-c1ccccc1C)C(=O)O
InChIInChI=1S/C32H37F3N2O5S2/c1-23-9-6-7-12-26(23)28-21-25(13-14-27(28)30(38)36-29(31(39)40)16-19-43-2)22-37(18-15-24-10-4-3-5-11-24)44(41,42)20-8-17-32(33,34)35/h3-7,9-14,21,29H,8,15-20,22H2,1-2H3,(H,36,38)(H,39,40)/t29-/m0/s1
InChIKeyKAIQFYOEOBDYAM-LJAQVGFWSA-N
XLogP6.32
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.79
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[2-(2-methylphenyl)-4-[[2-phenylethyl(4,4,4-trifluorobutylsulfonyl)amino]methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid with MolForge

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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-[[4-[[2-cyclohexylethyl(3-methoxypropylsulfonyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59949073
2-[[4-[[3-methylbutylsulfonyl(2-phenylethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
CID 20623484
2-[[2-(2-methylphenyl)-4-(4-phenylbutyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20649028
(2S)-2-[[2-(2-methylphenyl)-4-(3-phenylpropyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59953453
(2S)-2-[[2-(2-methylphenyl)-4-[[pentyl(3-phenylpropyl)amino]methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 90887372
(2S)-2-[[4-[[benzenesulfonyl(3-cyclohexylpropyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20698963
lithium;hydride;2-[[4-[[methyl-(2-methyl-1-phenylpropan-2-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 173280337
(2S)-2-[[4-[[butylsulfonyl(2-cyclohexylethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 91457455
lithium;hydride;2-[[2-(2-methylphenyl)-4-[2-(3-phenylphenyl)ethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 173282343
lithium;hydride;(2S)-2-[[2-(2-methylphenyl)-4-(2-phenylethoxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 173281786
lithium 2-[[2-(2-methylphenyl)-4-[2-(2-phenylphenyl)ethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22001442

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(2-methylphenyl)-4-[[2-phenylethyl(4,4,4-trifluorobutylsulfonyl)amino]methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[2-(2-methylphenyl)-4-[[2-phenylethyl(4,4,4-trifluorobutylsulfonyl)amino]methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid (CID 59949344) is (2S)-2-[[2-(2-methylphenyl)-4-[[2-phenylethyl(4,4,4-trifluorobutylsulfonyl)amino]methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[2-(2-methylphenyl)-4-[[2-phenylethyl(4,4,4-trifluorobutylsulfonyl)amino]methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[2-(2-methylphenyl)-4-[[2-phenylethyl(4,4,4-trifluorobutylsulfonyl)amino]methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)c1ccc(CN(CCc2ccccc2)S(=O)(=O)CCCC(F)(F)F)cc1-c1ccccc1C)C(=O)O.
What is the InChIKey of (2S)-2-[[2-(2-methylphenyl)-4-[[2-phenylethyl(4,4,4-trifluorobutylsulfonyl)amino]methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is KAIQFYOEOBDYAM-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H37F3N2O5S2/c1-23-9-6-7-12-26(23)28-21-25(13-14-27(28)30(38)36-29(31(39)40)16-19-43-2)22-37(18-15-24-10-4-3-5-11-24)44(41,42)20-8-17-32(33,34)35/h3-7,9-14,21,29H,8,15-20,22H2,1-2H3,(H,36,38)(H,39,40)/t29-/m0/s1.
What are the key properties of (2S)-2-[[2-(2-methylphenyl)-4-[[2-phenylethyl(4,4,4-trifluorobutylsulfonyl)amino]methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[[2-(2-methylphenyl)-4-[[2-phenylethyl(4,4,4-trifluorobutylsulfonyl)amino]methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 650.79 g/mol, XLogP of 6.32, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(2-methylphenyl)-4-[[2-phenylethyl(4,4,4-trifluorobutylsulfonyl)amino]methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 59949344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).