methyl 2-[[4-[[N-[(3,5-difluorophenyl)methyl]anilino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate

C34H34F2N2O3S — CID 20699761

IUPACmethyl 2-[[4-[[N-[(3,5-difluorophenyl)methyl]anilino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
SMILESCOC(=O)C(CCSC)NC(=O)c1ccc(CN(Cc2cc(F)cc(F)c2)c2ccccc2)cc1-c1ccccc1C
InChIInChI=1S/C34H34F2N2O3S/c1-23-9-7-8-12-29(23)31-19-24(13-14-30(31)33(39)37-32(15-16-42-3)34(40)41-2)21-38(28-10-5-4-6-11-28)22-25-17-26(35)20-27(36)18-25/h4-14,17-20,32H,15-16,21-22H2,1-3H3,(H,37,39)
InChIKeyOSCRTSBTFQJXNC-UHFFFAOYSA-N
MW588.72 g/mol
LogP7.17
Rot. Bonds12

About methyl 2-[[4-[[N-[(3,5-difluorophenyl)methyl]anilino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate

methyl 2-[[4-[[N-[(3,5-difluorophenyl)methyl]anilino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate (PubChem CID 20699761) has the molecular formula C34H34F2N2O3S and a molecular weight of 588.72 g/mol. Its IUPAC name is methyl 2-[[4-[[N-[(3,5-difluorophenyl)methyl]anilino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl 2-[[4-[[N-[(3,5-difluorophenyl)methyl]anilino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
PubChem CID20699761
Molecular FormulaC34H34F2N2O3S
Molecular Weight588.72 g/mol
Exact Mass588.23
IUPAC Namemethyl 2-[[4-[[N-[(3,5-difluorophenyl)methyl]anilino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
SMILESCOC(=O)C(CCSC)NC(=O)c1ccc(CN(Cc2cc(F)cc(F)c2)c2ccccc2)cc1-c1ccccc1C
InChIInChI=1S/C34H34F2N2O3S/c1-23-9-7-8-12-29(23)31-19-24(13-14-30(31)33(39)37-32(15-16-42-3)34(40)41-2)21-38(28-10-5-4-6-11-28)22-25-17-26(35)20-27(36)18-25/h4-14,17-20,32H,15-16,21-22H2,1-3H3,(H,37,39)
InChIKeyOSCRTSBTFQJXNC-UHFFFAOYSA-N
XLogP7.17
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.72
LogP ≤ 57.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[[4-[[N-[(3,5-difluorophenyl)methyl]anilino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate with MolForge

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Related Compounds

methyl 2-[[4-[[4-(aminooxymethyl)-N-benzylanilino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 20699776
methyl (2S)-2-[[4-[(N-benzyl-4-isocyanoanilino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 90760300
methyl (2S)-2-[[2-(2-methylphenyl)-4-[[N-[(2-methyl-1,3-thiazol-4-yl)methyl]anilino]methyl]benzoyl]amino]-4-methylsulfanylbutanoate
CID 90689889
methyl 2-[[4-[3-(3,5-difluorophenyl)-2-methylpropyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 20649148
methyl (2S)-2-[[4-[[(3,5-difluorophenyl)methyl-(1,3-thiazol-5-ylmethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 91342603
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
methyl 2-[[2-(2-methylphenyl)-4-[(N-(4-methylphenyl)sulfonylanilino)methyl]benzoyl]amino]-4-methylsulfanylbutanoate
CID 20699925
2-[[4-[[N-[(4-methoxyphenyl)methyl]-4-methylanilino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20699328
2-[[4-[[cyclohexyl-[(3,5-difluorophenyl)methyl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20699427
2-[[4-[(4-aminoperoxysulfanyl-N-benzylanilino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20699298
lithium;(2S)-2-[[4-[(4-acetyl-N-benzylanilino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
CID 173280189

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[[N-[(3,5-difluorophenyl)methyl]anilino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?
The IUPAC name of methyl 2-[[4-[[N-[(3,5-difluorophenyl)methyl]anilino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate (CID 20699761) is methyl 2-[[4-[[N-[(3,5-difluorophenyl)methyl]anilino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl 2-[[4-[[N-[(3,5-difluorophenyl)methyl]anilino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?
The canonical SMILES for methyl 2-[[4-[[N-[(3,5-difluorophenyl)methyl]anilino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate is COC(=O)C(CCSC)NC(=O)c1ccc(CN(Cc2cc(F)cc(F)c2)c2ccccc2)cc1-c1ccccc1C.
What is the InChIKey of methyl 2-[[4-[[N-[(3,5-difluorophenyl)methyl]anilino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?
The InChIKey is OSCRTSBTFQJXNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34F2N2O3S/c1-23-9-7-8-12-29(23)31-19-24(13-14-30(31)33(39)37-32(15-16-42-3)34(40)41-2)21-38(28-10-5-4-6-11-28)22-25-17-26(35)20-27(36)18-25/h4-14,17-20,32H,15-16,21-22H2,1-3H3,(H,37,39).
What are the key properties of methyl 2-[[4-[[N-[(3,5-difluorophenyl)methyl]anilino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?
methyl 2-[[4-[[N-[(3,5-difluorophenyl)methyl]anilino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 588.72 g/mol, XLogP of 7.17, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[[N-[(3,5-difluorophenyl)methyl]anilino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 20699761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).