methyl 2-[[4-[[3-(cyclohexylmethoxymethyl)thiomorpholin-4-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate

C33H46N2O4S2 — CID 20649151

IUPACmethyl 2-[[4-[[3-(cyclohexylmethoxymethyl)thiomorpholin-4-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
SMILESCOC(=O)C(CCSC)NC(=O)c1ccc(CN2CCSCC2COCC2CCCCC2)cc1-c1ccccc1C
InChIInChI=1S/C33H46N2O4S2/c1-24-9-7-8-12-28(24)30-19-26(13-14-29(30)32(36)34-31(15-17-40-3)33(37)38-2)20-35-16-18-41-23-27(35)22-39-21-25-10-5-4-6-11-25/h7-9,12-14,19,25,27,31H,4-6,10-11,15-18,20-23H2,1-3H3,(H,34,36)
InChIKeyOOJLEPNZDVNDBD-UHFFFAOYSA-N
MW598.88 g/mol
LogP6.20
Rot. Bonds13

About methyl 2-[[4-[[3-(cyclohexylmethoxymethyl)thiomorpholin-4-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate

methyl 2-[[4-[[3-(cyclohexylmethoxymethyl)thiomorpholin-4-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate (PubChem CID 20649151) has the molecular formula C33H46N2O4S2 and a molecular weight of 598.88 g/mol. Its IUPAC name is methyl 2-[[4-[[3-(cyclohexylmethoxymethyl)thiomorpholin-4-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl 2-[[4-[[3-(cyclohexylmethoxymethyl)thiomorpholin-4-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
PubChem CID20649151
Molecular FormulaC33H46N2O4S2
Molecular Weight598.88 g/mol
Exact Mass598.29
IUPAC Namemethyl 2-[[4-[[3-(cyclohexylmethoxymethyl)thiomorpholin-4-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
SMILESCOC(=O)C(CCSC)NC(=O)c1ccc(CN2CCSCC2COCC2CCCCC2)cc1-c1ccccc1C
InChIInChI=1S/C33H46N2O4S2/c1-24-9-7-8-12-28(24)30-19-26(13-14-29(30)32(36)34-31(15-17-40-3)33(37)38-2)20-35-16-18-41-23-27(35)22-39-21-25-10-5-4-6-11-25/h7-9,12-14,19,25,27,31H,4-6,10-11,15-18,20-23H2,1-3H3,(H,34,36)
InChIKeyOOJLEPNZDVNDBD-UHFFFAOYSA-N
XLogP6.20
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.88
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[4-[[3-(cyclohexylmethoxymethyl)thiomorpholin-4-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate with MolForge

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Related Compounds

2-[[4-[[2-(cyclohexylmethoxymethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22001393
methyl 2-[[4-[[4-(cyclohexylmethoxy)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 20649152
(2S)-2-[[4-[[(2S)-2-(cyclohexylmethoxymethyl)-4-methylsulfanylpyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59949605
2-[[4-[[2-(cyclohexylmethoxymethyl)-4-methylsulfonylpyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20623314
2-[[4-[[3-(cyclohexylmethoxy)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22001436
(2S)-2-[[4-[[2-(cyclohexylmethoxymethyl)-5-propylpyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 70228571
(2S)-2-[[4-[[(2S,4S)-4-(cyclohexylmethoxy)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59926835
2-[[4-[[4-(cyclohexylmethyl)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20623423
methyl (2S)-2-[[4-[[(2R)-2-ethyl-4-methoxypyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 59953362
methane;methyl (2S)-2-[[4-[[2-cyclohexylethyl(methyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 160865524
methyl 2-[[4-[(1-cyclohexyl-3-hydroxypropan-2-yl)oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 22014205
methyl 2-[[4-[[2-cyclohexylethyl(2-methylsulfanylethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 20699733

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[[3-(cyclohexylmethoxymethyl)thiomorpholin-4-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?
The IUPAC name of methyl 2-[[4-[[3-(cyclohexylmethoxymethyl)thiomorpholin-4-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate (CID 20649151) is methyl 2-[[4-[[3-(cyclohexylmethoxymethyl)thiomorpholin-4-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl 2-[[4-[[3-(cyclohexylmethoxymethyl)thiomorpholin-4-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?
The canonical SMILES for methyl 2-[[4-[[3-(cyclohexylmethoxymethyl)thiomorpholin-4-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate is COC(=O)C(CCSC)NC(=O)c1ccc(CN2CCSCC2COCC2CCCCC2)cc1-c1ccccc1C.
What is the InChIKey of methyl 2-[[4-[[3-(cyclohexylmethoxymethyl)thiomorpholin-4-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?
The InChIKey is OOJLEPNZDVNDBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46N2O4S2/c1-24-9-7-8-12-28(24)30-19-26(13-14-29(30)32(36)34-31(15-17-40-3)33(37)38-2)20-35-16-18-41-23-27(35)22-39-21-25-10-5-4-6-11-25/h7-9,12-14,19,25,27,31H,4-6,10-11,15-18,20-23H2,1-3H3,(H,34,36).
What are the key properties of methyl 2-[[4-[[3-(cyclohexylmethoxymethyl)thiomorpholin-4-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?
methyl 2-[[4-[[3-(cyclohexylmethoxymethyl)thiomorpholin-4-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 598.88 g/mol, XLogP of 6.20, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[[3-(cyclohexylmethoxymethyl)thiomorpholin-4-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 20649151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).