methyl 3-[2-[2-[2-[2-[2-[4-[1-[4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]phenyl]sulfonylpiperidin-4-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

C38H56N2O13S — CID 164569687

IUPACmethyl 3-[2-[2-[2-[2-[2-[4-[1-[4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]phenyl]sulfonylpiperidin-4-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
SMILESCOC(=O)CCOCCOCCOCCOCCOCCOc1ccc(C2CCN(S(=O)(=O)c3ccc(C(=O)NCC(=O)OC(C)(C)C)cc3)CC2)cc1
InChIInChI=1S/C38H56N2O13S/c1-38(2,3)53-36(42)29-39-37(43)32-7-11-34(12-8-32)54(44,45)40-16-13-31(14-17-40)30-5-9-33(10-6-30)52-28-27-51-26-25-50-24-23-49-22-21-48-20-19-47-18-15-35(41)46-4/h5-12,31H,13-29H2,1-4H3,(H,39,43)
InChIKeyMCHNLRNLQFCIDR-UHFFFAOYSA-N
MW780.93 g/mol
LogP3.35
Rot. Bonds25

About methyl 3-[2-[2-[2-[2-[2-[4-[1-[4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]phenyl]sulfonylpiperidin-4-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

methyl 3-[2-[2-[2-[2-[2-[4-[1-[4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]phenyl]sulfonylpiperidin-4-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (PubChem CID 164569687) has the molecular formula C38H56N2O13S and a molecular weight of 780.93 g/mol. Its IUPAC name is methyl 3-[2-[2-[2-[2-[2-[4-[1-[4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]phenyl]sulfonylpiperidin-4-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-[2-[2-[2-[2-[4-[1-[4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]phenyl]sulfonylpiperidin-4-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
PubChem CID164569687
Molecular FormulaC38H56N2O13S
Molecular Weight780.93 g/mol
Exact Mass780.35
IUPAC Namemethyl 3-[2-[2-[2-[2-[2-[4-[1-[4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]phenyl]sulfonylpiperidin-4-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
SMILESCOC(=O)CCOCCOCCOCCOCCOCCOc1ccc(C2CCN(S(=O)(=O)c3ccc(C(=O)NCC(=O)OC(C)(C)C)cc3)CC2)cc1
InChIInChI=1S/C38H56N2O13S/c1-38(2,3)53-36(42)29-39-37(43)32-7-11-34(12-8-32)54(44,45)40-16-13-31(14-17-40)30-5-9-33(10-6-30)52-28-27-51-26-25-50-24-23-49-22-21-48-20-19-47-18-15-35(41)46-4/h5-12,31H,13-29H2,1-4H3,(H,39,43)
InChIKeyMCHNLRNLQFCIDR-UHFFFAOYSA-N
XLogP3.35
TPSA174.46 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds25
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.93
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 3-[2-[2-[2-[2-[2-[4-[1-[4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]phenyl]sulfonylpiperidin-4-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate with MolForge

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Related Compounds

methyl 3-[2-[2-[2-[2-[4-[1-[4-[[2-hydroxy-2-[(2-methylpropan-2-yl)oxy]ethyl]carbamoyl]phenyl]sulfonylpiperidin-4-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 167165933
2-[[4-[4-(4-methoxyphenyl)piperidin-1-yl]sulfonylbenzoyl]amino]acetic acid
CID 171349451
tert-butyl 2-[[4-[4-[4-[2-[2-[5-tert-butyl-2-hydroxy-4-[(4-oxo-1H-quinoline-3-carbonyl)amino]phenoxy]ethoxy]ethoxy]phenyl]piperidin-1-yl]sulfonylbenzoyl]amino]acetate
CID 164569692
methyl 2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]acetate
CID 799852
tert-butyl 2-[7-[4-[4-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]phenyl]piperidin-1-yl]sulfonyl-4-oxoquinazolin-3-yl]acetate
CID 164569684
tert-butyl 7-[4-[4-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]phenyl]piperidin-1-yl]sulfonyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2H-quinazoline-1-carboxylate
CID 164569849
tert-butyl 7-[4-[4-[2-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]ethoxy]phenyl]piperidin-1-yl]sulfonyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2H-quinazoline-1-carboxylate
CID 164569870
tert-butyl 4-(4-cyclopropylphenoxy)butanoate
CID 163225140
1-[1-[4-(2-methoxyethoxy)phenyl]sulfonylpiperidin-4-yl]-N-methylmethanamine;hydrochloride
CID 119978169
methyl 2-[(4-cyclopentylbenzoyl)amino]acetate
CID 110487395
N-[2-[[1-(4-ethoxyphenyl)sulfonylpiperidin-4-yl]amino]-2-oxoethyl]benzamide
CID 108559760
N-[4-(4-fluorophenoxy)butyl]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 42572130

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[2-[2-[2-[2-[4-[1-[4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]phenyl]sulfonylpiperidin-4-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?
The IUPAC name of methyl 3-[2-[2-[2-[2-[2-[4-[1-[4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]phenyl]sulfonylpiperidin-4-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (CID 164569687) is methyl 3-[2-[2-[2-[2-[2-[4-[1-[4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]phenyl]sulfonylpiperidin-4-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate.
What is the SMILES notation for methyl 3-[2-[2-[2-[2-[2-[4-[1-[4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]phenyl]sulfonylpiperidin-4-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?
The canonical SMILES for methyl 3-[2-[2-[2-[2-[2-[4-[1-[4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]phenyl]sulfonylpiperidin-4-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is COC(=O)CCOCCOCCOCCOCCOCCOc1ccc(C2CCN(S(=O)(=O)c3ccc(C(=O)NCC(=O)OC(C)(C)C)cc3)CC2)cc1.
What is the InChIKey of methyl 3-[2-[2-[2-[2-[2-[4-[1-[4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]phenyl]sulfonylpiperidin-4-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?
The InChIKey is MCHNLRNLQFCIDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H56N2O13S/c1-38(2,3)53-36(42)29-39-37(43)32-7-11-34(12-8-32)54(44,45)40-16-13-31(14-17-40)30-5-9-33(10-6-30)52-28-27-51-26-25-50-24-23-49-22-21-48-20-19-47-18-15-35(41)46-4/h5-12,31H,13-29H2,1-4H3,(H,39,43).
What are the key properties of methyl 3-[2-[2-[2-[2-[2-[4-[1-[4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]phenyl]sulfonylpiperidin-4-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?
methyl 3-[2-[2-[2-[2-[2-[4-[1-[4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]phenyl]sulfonylpiperidin-4-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate has a molecular weight of 780.93 g/mol, XLogP of 3.35, 25 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[2-[2-[2-[2-[4-[1-[4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]phenyl]sulfonylpiperidin-4-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 164569687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).