methyl 2-[[4-[(1-cyclohexyl-3-hydroxypropan-2-yl)oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate

C30H41NO5S — CID 22014205

IUPACmethyl 2-[[4-[(1-cyclohexyl-3-hydroxypropan-2-yl)oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
SMILESCOC(=O)C(CCSC)NC(=O)c1ccc(COC(CO)CC2CCCCC2)cc1-c1ccccc1C
InChIInChI=1S/C30H41NO5S/c1-21-9-7-8-12-25(21)27-18-23(20-36-24(19-32)17-22-10-5-4-6-11-22)13-14-26(27)29(33)31-28(15-16-37-3)30(34)35-2/h7-9,12-14,18,22,24,28,32H,4-6,10-11,15-17,19-20H2,1-3H3,(H,31,33)
InChIKeyWMLMPVJLICHPHY-UHFFFAOYSA-N
MW527.73 g/mol
LogP5.53
Rot. Bonds13

About methyl 2-[[4-[(1-cyclohexyl-3-hydroxypropan-2-yl)oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate

methyl 2-[[4-[(1-cyclohexyl-3-hydroxypropan-2-yl)oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate (PubChem CID 22014205) has the molecular formula C30H41NO5S and a molecular weight of 527.73 g/mol. Its IUPAC name is methyl 2-[[4-[(1-cyclohexyl-3-hydroxypropan-2-yl)oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl 2-[[4-[(1-cyclohexyl-3-hydroxypropan-2-yl)oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
PubChem CID22014205
Molecular FormulaC30H41NO5S
Molecular Weight527.73 g/mol
Exact Mass527.27
IUPAC Namemethyl 2-[[4-[(1-cyclohexyl-3-hydroxypropan-2-yl)oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
SMILESCOC(=O)C(CCSC)NC(=O)c1ccc(COC(CO)CC2CCCCC2)cc1-c1ccccc1C
InChIInChI=1S/C30H41NO5S/c1-21-9-7-8-12-25(21)27-18-23(20-36-24(19-32)17-22-10-5-4-6-11-22)13-14-26(27)29(33)31-28(15-16-37-3)30(34)35-2/h7-9,12-14,18,22,24,28,32H,4-6,10-11,15-17,19-20H2,1-3H3,(H,31,33)
InChIKeyWMLMPVJLICHPHY-UHFFFAOYSA-N
XLogP5.53
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.73
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[4-[(1-cyclohexyl-3-hydroxypropan-2-yl)oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate with MolForge

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Related Compounds

methyl (2S)-2-[[4-[[(2S)-1-cyclohexyl-3-ethylsulfonylpropan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 59949336
methyl (2S)-2-[[4-[[(2S)-1-cyclohexyl-3-propoxypropan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 59949015
methyl (2S)-2-[[4-[[(2S)-1-cyclobutyloxy-3-cyclohexylpropan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 59949274
methyl (2S)-2-[[4-[[(2S)-1-butan-2-yloxy-3-cyclohexylpropan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 59949559
methyl 2-[[4-[(1-butan-2-yloxy-3-cyclohexylpropan-2-yl)oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 22014033
2-[[4-[(1-cyclohexyl-3-methylsulfanylpropan-2-yl)oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22014179
(2S)-2-[[4-[[(2S)-1-cyclohexyl-3-methylsulfanylpropan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59949186
lithium;(2S)-2-[[4-[[(2S)-1-cyclohexyl-3-propan-2-yloxypropan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
CID 173281576
(2S)-2-[[4-[[(2R)-1-cyclohexylhexan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59949166
(2S)-2-[[4-[[(2S)-1-cyclohexyl-3-propoxypropan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59948716
(2S)-2-[[4-[[(2S)-1-cyclohexyl-3-phenylsulfanylpropan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59948889
(2S)-2-[[4-[(1-cyclohexyl-3-phenylsulfanylpropan-2-yl)oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 67633953

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[(1-cyclohexyl-3-hydroxypropan-2-yl)oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?
The IUPAC name of methyl 2-[[4-[(1-cyclohexyl-3-hydroxypropan-2-yl)oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate (CID 22014205) is methyl 2-[[4-[(1-cyclohexyl-3-hydroxypropan-2-yl)oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl 2-[[4-[(1-cyclohexyl-3-hydroxypropan-2-yl)oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?
The canonical SMILES for methyl 2-[[4-[(1-cyclohexyl-3-hydroxypropan-2-yl)oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate is COC(=O)C(CCSC)NC(=O)c1ccc(COC(CO)CC2CCCCC2)cc1-c1ccccc1C.
What is the InChIKey of methyl 2-[[4-[(1-cyclohexyl-3-hydroxypropan-2-yl)oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?
The InChIKey is WMLMPVJLICHPHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41NO5S/c1-21-9-7-8-12-25(21)27-18-23(20-36-24(19-32)17-22-10-5-4-6-11-22)13-14-26(27)29(33)31-28(15-16-37-3)30(34)35-2/h7-9,12-14,18,22,24,28,32H,4-6,10-11,15-17,19-20H2,1-3H3,(H,31,33).
What are the key properties of methyl 2-[[4-[(1-cyclohexyl-3-hydroxypropan-2-yl)oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?
methyl 2-[[4-[(1-cyclohexyl-3-hydroxypropan-2-yl)oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 527.73 g/mol, XLogP of 5.53, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[(1-cyclohexyl-3-hydroxypropan-2-yl)oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 22014205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).