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

C32H45NO6S2 — CID 59949336

IUPACmethyl (2S)-2-[[4-[[(2S)-1-cyclohexyl-3-ethylsulfonylpropan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
SMILESCCS(=O)(=O)C[C@H](CC1CCCCC1)OCc1ccc(C(=O)N[C@@H](CCSC)C(=O)OC)c(-c2ccccc2C)c1
InChIInChI=1S/C32H45NO6S2/c1-5-41(36,37)22-26(19-24-12-7-6-8-13-24)39-21-25-15-16-28(29(20-25)27-14-10-9-11-23(27)2)31(34)33-30(17-18-40-4)32(35)38-3/h9-11,14-16,20,24,26,30H,5-8,12-13,17-19,21-22H2,1-4H3,(H,33,34)/t26-,30-/m0/s1
InChIKeyXVDOQTAQWBWKMU-YZNIXAGQSA-N
MW603.85 g/mol
LogP5.98
Rot. Bonds15

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

methyl (2S)-2-[[4-[[(2S)-1-cyclohexyl-3-ethylsulfonylpropan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate (PubChem CID 59949336) has the molecular formula C32H45NO6S2 and a molecular weight of 603.85 g/mol. Its IUPAC name is methyl (2S)-2-[[4-[[(2S)-1-cyclohexyl-3-ethylsulfonylpropan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[4-[[(2S)-1-cyclohexyl-3-ethylsulfonylpropan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
PubChem CID59949336
Molecular FormulaC32H45NO6S2
Molecular Weight603.85 g/mol
Exact Mass603.27
IUPAC Namemethyl (2S)-2-[[4-[[(2S)-1-cyclohexyl-3-ethylsulfonylpropan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
SMILESCCS(=O)(=O)C[C@H](CC1CCCCC1)OCc1ccc(C(=O)N[C@@H](CCSC)C(=O)OC)c(-c2ccccc2C)c1
InChIInChI=1S/C32H45NO6S2/c1-5-41(36,37)22-26(19-24-12-7-6-8-13-24)39-21-25-15-16-28(29(20-25)27-14-10-9-11-23(27)2)31(34)33-30(17-18-40-4)32(35)38-3/h9-11,14-16,20,24,26,30H,5-8,12-13,17-19,21-22H2,1-4H3,(H,33,34)/t26-,30-/m0/s1
InChIKeyXVDOQTAQWBWKMU-YZNIXAGQSA-N
XLogP5.98
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.85
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[[4-[(1-cyclohexyl-3-hydroxypropan-2-yl)oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 22014205
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-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
methyl (2S)-2-[[4-[[(2S)-1-cyclobutyloxy-3-cyclohexylpropan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 59949274
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
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
(2S)-2-[[4-[[(2S)-1-cyclohexyl-3-propoxypropan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59948716
(2S)-2-[[4-[[(2R)-1-cyclohexylhexan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59949166
lithium;2-[[4-[(1-butan-2-yloxy-3-cyclohexylpropan-2-yl)oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
CID 173281156
lithium;2-[[4-[(1-cyclohexyl-3-ethylsulfanylpropan-2-yl)oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
CID 173281701

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[4-[[(2S)-1-cyclohexyl-3-ethylsulfonylpropan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?
The IUPAC name of methyl (2S)-2-[[4-[[(2S)-1-cyclohexyl-3-ethylsulfonylpropan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate (CID 59949336) is methyl (2S)-2-[[4-[[(2S)-1-cyclohexyl-3-ethylsulfonylpropan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[4-[[(2S)-1-cyclohexyl-3-ethylsulfonylpropan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?
The canonical SMILES for methyl (2S)-2-[[4-[[(2S)-1-cyclohexyl-3-ethylsulfonylpropan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate is CCS(=O)(=O)C[C@H](CC1CCCCC1)OCc1ccc(C(=O)N[C@@H](CCSC)C(=O)OC)c(-c2ccccc2C)c1.
What is the InChIKey of methyl (2S)-2-[[4-[[(2S)-1-cyclohexyl-3-ethylsulfonylpropan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?
The InChIKey is XVDOQTAQWBWKMU-YZNIXAGQSA-N. The full InChI is InChI=1S/C32H45NO6S2/c1-5-41(36,37)22-26(19-24-12-7-6-8-13-24)39-21-25-15-16-28(29(20-25)27-14-10-9-11-23(27)2)31(34)33-30(17-18-40-4)32(35)38-3/h9-11,14-16,20,24,26,30H,5-8,12-13,17-19,21-22H2,1-4H3,(H,33,34)/t26-,30-/m0/s1.
What are the key properties of methyl (2S)-2-[[4-[[(2S)-1-cyclohexyl-3-ethylsulfonylpropan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?
methyl (2S)-2-[[4-[[(2S)-1-cyclohexyl-3-ethylsulfonylpropan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 603.85 g/mol, XLogP of 5.98, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[4-[[(2S)-1-cyclohexyl-3-ethylsulfonylpropan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 59949336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).