methyl 2-[[4-[[2-cyclohexylethyl(2-methylsulfanylethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate

C32H46N2O3S2 — CID 20699733

IUPACmethyl 2-[[4-[[2-cyclohexylethyl(2-methylsulfanylethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
SMILESCOC(=O)C(CCSC)NC(=O)c1ccc(CN(CCSC)CCC2CCCCC2)cc1-c1ccccc1C
InChIInChI=1S/C32H46N2O3S2/c1-24-10-8-9-13-27(24)29-22-26(23-34(19-21-39-4)18-16-25-11-6-5-7-12-25)14-15-28(29)31(35)33-30(17-20-38-3)32(36)37-2/h8-10,13-15,22,25,30H,5-7,11-12,16-21,23H2,1-4H3,(H,33,35)
InChIKeyJQGWWXGJHTUEMU-UHFFFAOYSA-N
MW570.87 g/mol
LogP6.82
Rot. Bonds15

About methyl 2-[[4-[[2-cyclohexylethyl(2-methylsulfanylethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate

methyl 2-[[4-[[2-cyclohexylethyl(2-methylsulfanylethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate (PubChem CID 20699733) has the molecular formula C32H46N2O3S2 and a molecular weight of 570.87 g/mol. Its IUPAC name is methyl 2-[[4-[[2-cyclohexylethyl(2-methylsulfanylethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl 2-[[4-[[2-cyclohexylethyl(2-methylsulfanylethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
PubChem CID20699733
Molecular FormulaC32H46N2O3S2
Molecular Weight570.87 g/mol
Exact Mass570.29
IUPAC Namemethyl 2-[[4-[[2-cyclohexylethyl(2-methylsulfanylethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
SMILESCOC(=O)C(CCSC)NC(=O)c1ccc(CN(CCSC)CCC2CCCCC2)cc1-c1ccccc1C
InChIInChI=1S/C32H46N2O3S2/c1-24-10-8-9-13-27(24)29-22-26(23-34(19-21-39-4)18-16-25-11-6-5-7-12-25)14-15-28(29)31(35)33-30(17-20-38-3)32(36)37-2/h8-10,13-15,22,25,30H,5-7,11-12,16-21,23H2,1-4H3,(H,33,35)
InChIKeyJQGWWXGJHTUEMU-UHFFFAOYSA-N
XLogP6.82
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.87
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[4-[[2-cyclohexylethyl(2-methylsulfanylethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate with MolForge

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Related Compounds

methyl (2S)-2-[[4-[[2-cyclohexylethyl(2-fluoroethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 91035284
methane;methyl (2S)-2-[[4-[[2-cyclohexylethyl(methyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 160865524
ethyl (2S)-2-[[4-[[benzyl(2-cyclohexylethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 10769893
methyl 2-[[4-[[2-cyclohexylethyl-(4-methylphenyl)sulfonylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 18361074
CID 172865368
CID 172865368
methyl (2S)-2-[[4-[[2-cyclohexylethyl-(3-methylphenyl)sulfonylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 20698941
tert-butyl 4-cyclohexyl-2-[[4-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-3-(2-methylphenyl)phenyl]methyl]butanoate
CID 59953474
methyl (2S)-2-[[4-[[[(3R)-1-cyclohexylpentan-3-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 91135185
2-[[4-[[2-cyclohexylethyl(furan-2-ylmethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20699183
methyl (2S)-2-[[4-[2-[butyl(cyclohexylmethyl)amino]-2-oxoethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 70210767
methyl 2-[[4-[(1-cyclohexyl-3-hydroxypropan-2-yl)oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 22014205
(2S)-2-[[4-[[2-cyclohexylethyl(3-methoxypropylsulfonyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59949073

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[[2-cyclohexylethyl(2-methylsulfanylethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?
The IUPAC name of methyl 2-[[4-[[2-cyclohexylethyl(2-methylsulfanylethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate (CID 20699733) is methyl 2-[[4-[[2-cyclohexylethyl(2-methylsulfanylethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl 2-[[4-[[2-cyclohexylethyl(2-methylsulfanylethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?
The canonical SMILES for methyl 2-[[4-[[2-cyclohexylethyl(2-methylsulfanylethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate is COC(=O)C(CCSC)NC(=O)c1ccc(CN(CCSC)CCC2CCCCC2)cc1-c1ccccc1C.
What is the InChIKey of methyl 2-[[4-[[2-cyclohexylethyl(2-methylsulfanylethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?
The InChIKey is JQGWWXGJHTUEMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46N2O3S2/c1-24-10-8-9-13-27(24)29-22-26(23-34(19-21-39-4)18-16-25-11-6-5-7-12-25)14-15-28(29)31(35)33-30(17-20-38-3)32(36)37-2/h8-10,13-15,22,25,30H,5-7,11-12,16-21,23H2,1-4H3,(H,33,35).
What are the key properties of methyl 2-[[4-[[2-cyclohexylethyl(2-methylsulfanylethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?
methyl 2-[[4-[[2-cyclohexylethyl(2-methylsulfanylethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 570.87 g/mol, XLogP of 6.82, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[[2-cyclohexylethyl(2-methylsulfanylethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 20699733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).