methyl 2-[[2-(2-methylphenyl)-4-[(N-(4-methylphenyl)sulfonylanilino)methyl]benzoyl]amino]-4-methylsulfanylbutanoate

C34H36N2O5S2 — CID 20699925

IUPACmethyl 2-[[2-(2-methylphenyl)-4-[(N-(4-methylphenyl)sulfonylanilino)methyl]benzoyl]amino]-4-methylsulfanylbutanoate
SMILESCOC(=O)C(CCSC)NC(=O)c1ccc(CN(c2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1-c1ccccc1C
InChIInChI=1S/C34H36N2O5S2/c1-24-14-17-28(18-15-24)43(39,40)36(27-11-6-5-7-12-27)23-26-16-19-30(31(22-26)29-13-9-8-10-25(29)2)33(37)35-32(20-21-42-4)34(38)41-3/h5-19,22,32H,20-21,23H2,1-4H3,(H,35,37)
InChIKeyQFNZTTNFLDODJD-UHFFFAOYSA-N
MW616.81 g/mol
LogP6.39
Rot. Bonds12

About methyl 2-[[2-(2-methylphenyl)-4-[(N-(4-methylphenyl)sulfonylanilino)methyl]benzoyl]amino]-4-methylsulfanylbutanoate

methyl 2-[[2-(2-methylphenyl)-4-[(N-(4-methylphenyl)sulfonylanilino)methyl]benzoyl]amino]-4-methylsulfanylbutanoate (PubChem CID 20699925) has the molecular formula C34H36N2O5S2 and a molecular weight of 616.81 g/mol. Its IUPAC name is methyl 2-[[2-(2-methylphenyl)-4-[(N-(4-methylphenyl)sulfonylanilino)methyl]benzoyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl 2-[[2-(2-methylphenyl)-4-[(N-(4-methylphenyl)sulfonylanilino)methyl]benzoyl]amino]-4-methylsulfanylbutanoate
PubChem CID20699925
Molecular FormulaC34H36N2O5S2
Molecular Weight616.81 g/mol
Exact Mass616.21
IUPAC Namemethyl 2-[[2-(2-methylphenyl)-4-[(N-(4-methylphenyl)sulfonylanilino)methyl]benzoyl]amino]-4-methylsulfanylbutanoate
SMILESCOC(=O)C(CCSC)NC(=O)c1ccc(CN(c2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1-c1ccccc1C
InChIInChI=1S/C34H36N2O5S2/c1-24-14-17-28(18-15-24)43(39,40)36(27-11-6-5-7-12-27)23-26-16-19-30(31(22-26)29-13-9-8-10-25(29)2)33(37)35-32(20-21-42-4)34(38)41-3/h5-19,22,32H,20-21,23H2,1-4H3,(H,35,37)
InChIKeyQFNZTTNFLDODJD-UHFFFAOYSA-N
XLogP6.39
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.81
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[2-(2-methylphenyl)-4-[(N-(4-methylphenyl)sulfonylanilino)methyl]benzoyl]amino]-4-methylsulfanylbutanoate with MolForge

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Related Compounds

(2S)-2-[[4-[(N-(4-ethylphenyl)sulfonylanilino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 57228749
lithium 2-[[4-[(N-(4-fluorophenyl)sulfonylanilino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 20699319
methyl (2S)-2-[[2-(2-methylphenyl)-4-[(N-thiophen-2-ylsulfonylanilino)methyl]benzoyl]amino]-4-methylsulfanylbutaneperoxoate
CID 91570958
methyl 2-[[4-[[2-cyclohexylethyl-(4-methylphenyl)sulfonylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 18361074
lithium 2-[[2-(2-methylphenyl)-4-[(N-(3-nitrophenyl)sulfonylanilino)methyl]benzoyl]amino]-4-methylsulfanylbutanoate
CID 20699659
methyl 2-[[4-[[N-[(3,5-difluorophenyl)methyl]anilino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 20699761
CID 172865368
CID 172865368
methyl (2S)-2-[[2-(2-methylphenyl)-4-[[N-[(2-methyl-1,3-thiazol-4-yl)methyl]anilino]methyl]benzoyl]amino]-4-methylsulfanylbutanoate
CID 90689889
2-[[4-[[N-[(4-methoxyphenyl)methyl]-4-methylanilino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20699328
methyl (2S)-2-[[4-[[2-cyclohexylethyl-(3-methylphenyl)sulfonylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 20698941
lithium 2-[[4-[[N-[(3-methoxy-5-methylphenyl)methyl]anilino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 20699290
lithium 2-[[4-[[N-[(4-chlorophenyl)methyl]anilino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 20699309

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(2-methylphenyl)-4-[(N-(4-methylphenyl)sulfonylanilino)methyl]benzoyl]amino]-4-methylsulfanylbutanoate?
The IUPAC name of methyl 2-[[2-(2-methylphenyl)-4-[(N-(4-methylphenyl)sulfonylanilino)methyl]benzoyl]amino]-4-methylsulfanylbutanoate (CID 20699925) is methyl 2-[[2-(2-methylphenyl)-4-[(N-(4-methylphenyl)sulfonylanilino)methyl]benzoyl]amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl 2-[[2-(2-methylphenyl)-4-[(N-(4-methylphenyl)sulfonylanilino)methyl]benzoyl]amino]-4-methylsulfanylbutanoate?
The canonical SMILES for methyl 2-[[2-(2-methylphenyl)-4-[(N-(4-methylphenyl)sulfonylanilino)methyl]benzoyl]amino]-4-methylsulfanylbutanoate is COC(=O)C(CCSC)NC(=O)c1ccc(CN(c2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1-c1ccccc1C.
What is the InChIKey of methyl 2-[[2-(2-methylphenyl)-4-[(N-(4-methylphenyl)sulfonylanilino)methyl]benzoyl]amino]-4-methylsulfanylbutanoate?
The InChIKey is QFNZTTNFLDODJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N2O5S2/c1-24-14-17-28(18-15-24)43(39,40)36(27-11-6-5-7-12-27)23-26-16-19-30(31(22-26)29-13-9-8-10-25(29)2)33(37)35-32(20-21-42-4)34(38)41-3/h5-19,22,32H,20-21,23H2,1-4H3,(H,35,37).
What are the key properties of methyl 2-[[2-(2-methylphenyl)-4-[(N-(4-methylphenyl)sulfonylanilino)methyl]benzoyl]amino]-4-methylsulfanylbutanoate?
methyl 2-[[2-(2-methylphenyl)-4-[(N-(4-methylphenyl)sulfonylanilino)methyl]benzoyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 616.81 g/mol, XLogP of 6.39, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(2-methylphenyl)-4-[(N-(4-methylphenyl)sulfonylanilino)methyl]benzoyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 20699925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).