methyl 2-[[4-[[[1-(benzenesulfonyl)piperidin-4-yl]-phenylmethoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate

C39H44N2O6S2 — CID 72603970

IUPACmethyl 2-[[4-[[[1-(benzenesulfonyl)piperidin-4-yl]-phenylmethoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
SMILESCOC(=O)C(CCSC)NC(=O)c1ccc(COC(c2ccccc2)C2CCN(S(=O)(=O)c3ccccc3)CC2)cc1-c1ccccc1C
InChIInChI=1S/C39H44N2O6S2/c1-28-12-10-11-17-33(28)35-26-29(18-19-34(35)38(42)40-36(22-25-48-3)39(43)46-2)27-47-37(30-13-6-4-7-14-30)31-20-23-41(24-21-31)49(44,45)32-15-8-5-9-16-32/h4-19,26,31,36-37H,20-25,27H2,1-3H3,(H,40,42)
InChIKeyONGOIVRSBIOEBT-UHFFFAOYSA-N
MW700.92 g/mol
LogP7.05
Rot. Bonds14

About methyl 2-[[4-[[[1-(benzenesulfonyl)piperidin-4-yl]-phenylmethoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate

methyl 2-[[4-[[[1-(benzenesulfonyl)piperidin-4-yl]-phenylmethoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate (PubChem CID 72603970) has the molecular formula C39H44N2O6S2 and a molecular weight of 700.92 g/mol. Its IUPAC name is methyl 2-[[4-[[[1-(benzenesulfonyl)piperidin-4-yl]-phenylmethoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl 2-[[4-[[[1-(benzenesulfonyl)piperidin-4-yl]-phenylmethoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
PubChem CID72603970
Molecular FormulaC39H44N2O6S2
Molecular Weight700.92 g/mol
Exact Mass700.26
IUPAC Namemethyl 2-[[4-[[[1-(benzenesulfonyl)piperidin-4-yl]-phenylmethoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
SMILESCOC(=O)C(CCSC)NC(=O)c1ccc(COC(c2ccccc2)C2CCN(S(=O)(=O)c3ccccc3)CC2)cc1-c1ccccc1C
InChIInChI=1S/C39H44N2O6S2/c1-28-12-10-11-17-33(28)35-26-29(18-19-34(35)38(42)40-36(22-25-48-3)39(43)46-2)27-47-37(30-13-6-4-7-14-30)31-20-23-41(24-21-31)49(44,45)32-15-8-5-9-16-32/h4-19,26,31,36-37H,20-25,27H2,1-3H3,(H,40,42)
InChIKeyONGOIVRSBIOEBT-UHFFFAOYSA-N
XLogP7.05
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.92
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[4-[[[1-(benzenesulfonyl)piperidin-4-yl]-phenylmethoxy]methyl]-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 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
methyl 2-[[4-[[1-(3-chlorophenyl)-3-cyclohexylpropoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 22014277
methyl (2S)-2-[[4-[[1-cyclohexyl-1-(3,3-dimethylbutoxy)propan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 70225595
(2S)-2-[[4-[[(1S)-2-ethoxy-1-phenylethoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59953326
(2S)-2-[[4-[[(1R)-2-ethoxy-1-phenylethoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59949023
CID 172865368
CID 172865368
2-[[4-[(1-cyclohexyl-3-methylsulfanylpropan-2-yl)oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22014179

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[[[1-(benzenesulfonyl)piperidin-4-yl]-phenylmethoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?
The IUPAC name of methyl 2-[[4-[[[1-(benzenesulfonyl)piperidin-4-yl]-phenylmethoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate (CID 72603970) is methyl 2-[[4-[[[1-(benzenesulfonyl)piperidin-4-yl]-phenylmethoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl 2-[[4-[[[1-(benzenesulfonyl)piperidin-4-yl]-phenylmethoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?
The canonical SMILES for methyl 2-[[4-[[[1-(benzenesulfonyl)piperidin-4-yl]-phenylmethoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate is COC(=O)C(CCSC)NC(=O)c1ccc(COC(c2ccccc2)C2CCN(S(=O)(=O)c3ccccc3)CC2)cc1-c1ccccc1C.
What is the InChIKey of methyl 2-[[4-[[[1-(benzenesulfonyl)piperidin-4-yl]-phenylmethoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?
The InChIKey is ONGOIVRSBIOEBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44N2O6S2/c1-28-12-10-11-17-33(28)35-26-29(18-19-34(35)38(42)40-36(22-25-48-3)39(43)46-2)27-47-37(30-13-6-4-7-14-30)31-20-23-41(24-21-31)49(44,45)32-15-8-5-9-16-32/h4-19,26,31,36-37H,20-25,27H2,1-3H3,(H,40,42).
What are the key properties of methyl 2-[[4-[[[1-(benzenesulfonyl)piperidin-4-yl]-phenylmethoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?
methyl 2-[[4-[[[1-(benzenesulfonyl)piperidin-4-yl]-phenylmethoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 700.92 g/mol, XLogP of 7.05, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[[[1-(benzenesulfonyl)piperidin-4-yl]-phenylmethoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 72603970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).