2-[4-[2-[[2-[4-(hydroxymethyl)phenoxy]acetyl]amino]ethyl-methylamino]cyclohexyl]oxy-2,2-dithiophen-2-ylacetic acid

C28H34N2O6S2 — CID 118638359

IUPAC2-[4-[2-[[2-[4-(hydroxymethyl)phenoxy]acetyl]amino]ethyl-methylamino]cyclohexyl]oxy-2,2-dithiophen-2-ylacetic acid
SMILESCN(CCNC(=O)COc1ccc(CO)cc1)C1CCC(OC(C(=O)O)(c2cccs2)c2cccs2)CC1
InChIInChI=1S/C28H34N2O6S2/c1-30(15-14-29-26(32)19-35-22-10-6-20(18-31)7-11-22)21-8-12-23(13-9-21)36-28(27(33)34,24-4-2-16-37-24)25-5-3-17-38-25/h2-7,10-11,16-17,21,23,31H,8-9,12-15,18-19H2,1H3,(H,29,32)(H,33,34)
InChIKeyZAYREKWULTWFNE-UHFFFAOYSA-N
MW558.72 g/mol
LogP4.08
Rot. Bonds13

About 2-[4-[2-[[2-[4-(hydroxymethyl)phenoxy]acetyl]amino]ethyl-methylamino]cyclohexyl]oxy-2,2-dithiophen-2-ylacetic acid

2-[4-[2-[[2-[4-(hydroxymethyl)phenoxy]acetyl]amino]ethyl-methylamino]cyclohexyl]oxy-2,2-dithiophen-2-ylacetic acid (PubChem CID 118638359) has the molecular formula C28H34N2O6S2 and a molecular weight of 558.72 g/mol. Its IUPAC name is 2-[4-[2-[[2-[4-(hydroxymethyl)phenoxy]acetyl]amino]ethyl-methylamino]cyclohexyl]oxy-2,2-dithiophen-2-ylacetic acid.

Molecular Properties

Compound Name2-[4-[2-[[2-[4-(hydroxymethyl)phenoxy]acetyl]amino]ethyl-methylamino]cyclohexyl]oxy-2,2-dithiophen-2-ylacetic acid
PubChem CID118638359
Molecular FormulaC28H34N2O6S2
Molecular Weight558.72 g/mol
Exact Mass558.19
IUPAC Name2-[4-[2-[[2-[4-(hydroxymethyl)phenoxy]acetyl]amino]ethyl-methylamino]cyclohexyl]oxy-2,2-dithiophen-2-ylacetic acid
SMILESCN(CCNC(=O)COc1ccc(CO)cc1)C1CCC(OC(C(=O)O)(c2cccs2)c2cccs2)CC1
InChIInChI=1S/C28H34N2O6S2/c1-30(15-14-29-26(32)19-35-22-10-6-20(18-31)7-11-22)21-8-12-23(13-9-21)36-28(27(33)34,24-4-2-16-37-24)25-5-3-17-38-25/h2-7,10-11,16-17,21,23,31H,8-9,12-15,18-19H2,1H3,(H,29,32)(H,33,34)
InChIKeyZAYREKWULTWFNE-UHFFFAOYSA-N
XLogP4.08
TPSA108.33 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.72
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[4-[2-[[2-[4-(hydroxymethyl)phenoxy]acetyl]amino]ethyl-methylamino]cyclohexyl]oxy-2,2-dithiophen-2-ylacetic acid with MolForge

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Related Compounds

2-[4-[2-[[2-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenoxy]acetyl]amino]ethyl-methylamino]cyclohexyl]oxy-2,2-dithiophen-2-ylacetic acid
CID 118638351
2-[4-[methyl-[3-[4-(2-oxopropyl)phenoxy]propyl]amino]cyclohexyl]oxy-2,2-dithiophen-2-ylacetic acid
CID 67146015
2-[4-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]cyclohexyl]oxy-2,2-dithiophen-2-ylacetic acid
CID 118638395
2-[4-(methylamino)cyclohexyl]oxy-2,2-dithiophen-2-ylacetic acid
CID 118638360
N-(2-cyclopropyl-2-hydroxy-2-thiophen-2-ylethyl)-2-(4-ethoxyphenoxy)acetamide
CID 90497058
[4-[2-[[2-[4-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]phenoxy]acetyl]amino]ethyl-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 140656430
N-(2-cyclopropyl-2-hydroxy-2-thiophen-2-ylethyl)-2-(4-methylphenoxy)acetamide
CID 90497022
N-cyclopropyl-2-[4-[2-[[N-ethyl-N'-(2-hydroxy-2-thiophen-2-ylpropyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide
CID 109419596
N-cyclopentyl-2-[4-(hydroxymethyl)phenoxy]acetamide
CID 28561633
2-(4-fluorophenoxy)-N-(2-hydroxy-2-thiophen-2-ylpropyl)acetamide
CID 90499789
N-[2-[4-[2-hydroxyethyl(methyl)amino]piperidin-1-yl]-2-oxoethyl]-2-phenoxyacetamide
CID 75448434
2-amino-N-[2-[cyclopropyl(methyl)amino]ethyl]acetamide
CID 62059016

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[2-[4-(hydroxymethyl)phenoxy]acetyl]amino]ethyl-methylamino]cyclohexyl]oxy-2,2-dithiophen-2-ylacetic acid?
The IUPAC name of 2-[4-[2-[[2-[4-(hydroxymethyl)phenoxy]acetyl]amino]ethyl-methylamino]cyclohexyl]oxy-2,2-dithiophen-2-ylacetic acid (CID 118638359) is 2-[4-[2-[[2-[4-(hydroxymethyl)phenoxy]acetyl]amino]ethyl-methylamino]cyclohexyl]oxy-2,2-dithiophen-2-ylacetic acid.
What is the SMILES notation for 2-[4-[2-[[2-[4-(hydroxymethyl)phenoxy]acetyl]amino]ethyl-methylamino]cyclohexyl]oxy-2,2-dithiophen-2-ylacetic acid?
The canonical SMILES for 2-[4-[2-[[2-[4-(hydroxymethyl)phenoxy]acetyl]amino]ethyl-methylamino]cyclohexyl]oxy-2,2-dithiophen-2-ylacetic acid is CN(CCNC(=O)COc1ccc(CO)cc1)C1CCC(OC(C(=O)O)(c2cccs2)c2cccs2)CC1.
What is the InChIKey of 2-[4-[2-[[2-[4-(hydroxymethyl)phenoxy]acetyl]amino]ethyl-methylamino]cyclohexyl]oxy-2,2-dithiophen-2-ylacetic acid?
The InChIKey is ZAYREKWULTWFNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O6S2/c1-30(15-14-29-26(32)19-35-22-10-6-20(18-31)7-11-22)21-8-12-23(13-9-21)36-28(27(33)34,24-4-2-16-37-24)25-5-3-17-38-25/h2-7,10-11,16-17,21,23,31H,8-9,12-15,18-19H2,1H3,(H,29,32)(H,33,34).
What are the key properties of 2-[4-[2-[[2-[4-(hydroxymethyl)phenoxy]acetyl]amino]ethyl-methylamino]cyclohexyl]oxy-2,2-dithiophen-2-ylacetic acid?
2-[4-[2-[[2-[4-(hydroxymethyl)phenoxy]acetyl]amino]ethyl-methylamino]cyclohexyl]oxy-2,2-dithiophen-2-ylacetic acid has a molecular weight of 558.72 g/mol, XLogP of 4.08, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[[2-[4-(hydroxymethyl)phenoxy]acetyl]amino]ethyl-methylamino]cyclohexyl]oxy-2,2-dithiophen-2-ylacetic acid is sourced from PubChem (CID 118638359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).