2-[[(2S)-2-[[5-(hydroxymethyl)-2-pyridinyl]methyl-(2-methoxy-2-oxoethyl)amino]cyclohexyl]-(2-methoxy-2-oxoethyl)amino]acetic acid

C21H31N3O7 — CID 155766830

IUPAC2-[[(2S)-2-[[5-(hydroxymethyl)-2-pyridinyl]methyl-(2-methoxy-2-oxoethyl)amino]cyclohexyl]-(2-methoxy-2-oxoethyl)amino]acetic acid
SMILESCOC(=O)CN(CC(=O)O)C1CCCC[C@@H]1N(CC(=O)OC)Cc1ccc(CO)cn1
InChIInChI=1S/C21H31N3O7/c1-30-20(28)12-23(10-16-8-7-15(14-25)9-22-16)17-5-3-4-6-18(17)24(11-19(26)27)13-21(29)31-2/h7-9,17-18,25H,3-6,10-14H2,1-2H3,(H,26,27)/t17-,18?/m0/s1
InChIKeyALMYRLFLPKWLSB-ZENAZSQFSA-N
MW437.49 g/mol
LogP0.42
Rot. Bonds11

About 2-[[(2S)-2-[[5-(hydroxymethyl)-2-pyridinyl]methyl-(2-methoxy-2-oxoethyl)amino]cyclohexyl]-(2-methoxy-2-oxoethyl)amino]acetic acid

2-[[(2S)-2-[[5-(hydroxymethyl)-2-pyridinyl]methyl-(2-methoxy-2-oxoethyl)amino]cyclohexyl]-(2-methoxy-2-oxoethyl)amino]acetic acid (PubChem CID 155766830) has the molecular formula C21H31N3O7 and a molecular weight of 437.49 g/mol. Its IUPAC name is 2-[[(2S)-2-[[5-(hydroxymethyl)-2-pyridinyl]methyl-(2-methoxy-2-oxoethyl)amino]cyclohexyl]-(2-methoxy-2-oxoethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[(2S)-2-[[5-(hydroxymethyl)-2-pyridinyl]methyl-(2-methoxy-2-oxoethyl)amino]cyclohexyl]-(2-methoxy-2-oxoethyl)amino]acetic acid
PubChem CID155766830
Molecular FormulaC21H31N3O7
Molecular Weight437.49 g/mol
Exact Mass437.22
IUPAC Name2-[[(2S)-2-[[5-(hydroxymethyl)-2-pyridinyl]methyl-(2-methoxy-2-oxoethyl)amino]cyclohexyl]-(2-methoxy-2-oxoethyl)amino]acetic acid
SMILESCOC(=O)CN(CC(=O)O)C1CCCC[C@@H]1N(CC(=O)OC)Cc1ccc(CO)cn1
InChIInChI=1S/C21H31N3O7/c1-30-20(28)12-23(10-16-8-7-15(14-25)9-22-16)17-5-3-4-6-18(17)24(11-19(26)27)13-21(29)31-2/h7-9,17-18,25H,3-6,10-14H2,1-2H3,(H,26,27)/t17-,18?/m0/s1
InChIKeyALMYRLFLPKWLSB-ZENAZSQFSA-N
XLogP0.42
TPSA129.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.49
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[[(2S)-2-[[5-(hydroxymethyl)-2-pyridinyl]methyl-(2-methoxy-2-oxoethyl)amino]cyclohexyl]-(2-methoxy-2-oxoethyl)amino]acetic acid with MolForge

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Related Compounds

3-(Hydroxymethyl)-2-pyridinecarbaldehyde O-acetyloxime
CID 9571335
1-(2-Hexoxy-2-oxoethyl)pyridin-1-ium-3-carboximidate;hydrochloride
CID 170842551
[1-[[(3,4-Difluorophenyl)-[5-(hydroxymethyl)-2-pyridinyl]methyl]-methylamino]-2-methyl-1-oxopropan-2-yl] acetate
CID 66872952
tert-butyl N-[(1R)-1-(2-fluorophenyl)ethyl]-N-[[5-(1-hydroxyethyl)-2-pyridinyl]methyl]carbamate
CID 176225215
Cyclohexyl 2-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)acetate
CID 95802384
Propan-2-yl 2-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)acetate
CID 110244459
1-(2-decoxy-2-oxoethyl)-N-phenylpyridin-1-ium-3-carboximidate;hydrochloride
CID 171376258
2-(Dimethylamino)-1-(6-methyl-3-pyridinyl)ethanol
CID 15713593
2-Hydroxymethyl-4-(4-morpholinyl)methylpyridine
CID 18799862
2,5-Di(acetoxymethyl)pyridine
CID 20263986
1,1-Dimethylethyl 4-hydroxy-4-[5-hydroxymethylpyridin-2-yl]-1-piperidine carboxylate
CID 22473218
1-(6-Methyl-3-pyridinyl)-2-[4-(2-phenylethyl)piperazin-1-yl]ethanol
CID 24785142

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[[5-(hydroxymethyl)-2-pyridinyl]methyl-(2-methoxy-2-oxoethyl)amino]cyclohexyl]-(2-methoxy-2-oxoethyl)amino]acetic acid?
The IUPAC name of 2-[[(2S)-2-[[5-(hydroxymethyl)-2-pyridinyl]methyl-(2-methoxy-2-oxoethyl)amino]cyclohexyl]-(2-methoxy-2-oxoethyl)amino]acetic acid (CID 155766830) is 2-[[(2S)-2-[[5-(hydroxymethyl)-2-pyridinyl]methyl-(2-methoxy-2-oxoethyl)amino]cyclohexyl]-(2-methoxy-2-oxoethyl)amino]acetic acid.
What is the SMILES notation for 2-[[(2S)-2-[[5-(hydroxymethyl)-2-pyridinyl]methyl-(2-methoxy-2-oxoethyl)amino]cyclohexyl]-(2-methoxy-2-oxoethyl)amino]acetic acid?
The canonical SMILES for 2-[[(2S)-2-[[5-(hydroxymethyl)-2-pyridinyl]methyl-(2-methoxy-2-oxoethyl)amino]cyclohexyl]-(2-methoxy-2-oxoethyl)amino]acetic acid is COC(=O)CN(CC(=O)O)C1CCCC[C@@H]1N(CC(=O)OC)Cc1ccc(CO)cn1.
What is the InChIKey of 2-[[(2S)-2-[[5-(hydroxymethyl)-2-pyridinyl]methyl-(2-methoxy-2-oxoethyl)amino]cyclohexyl]-(2-methoxy-2-oxoethyl)amino]acetic acid?
The InChIKey is ALMYRLFLPKWLSB-ZENAZSQFSA-N. The full InChI is InChI=1S/C21H31N3O7/c1-30-20(28)12-23(10-16-8-7-15(14-25)9-22-16)17-5-3-4-6-18(17)24(11-19(26)27)13-21(29)31-2/h7-9,17-18,25H,3-6,10-14H2,1-2H3,(H,26,27)/t17-,18?/m0/s1.
What are the key properties of 2-[[(2S)-2-[[5-(hydroxymethyl)-2-pyridinyl]methyl-(2-methoxy-2-oxoethyl)amino]cyclohexyl]-(2-methoxy-2-oxoethyl)amino]acetic acid?
2-[[(2S)-2-[[5-(hydroxymethyl)-2-pyridinyl]methyl-(2-methoxy-2-oxoethyl)amino]cyclohexyl]-(2-methoxy-2-oxoethyl)amino]acetic acid has a molecular weight of 437.49 g/mol, XLogP of 0.42, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-[[5-(hydroxymethyl)-2-pyridinyl]methyl-(2-methoxy-2-oxoethyl)amino]cyclohexyl]-(2-methoxy-2-oxoethyl)amino]acetic acid is sourced from PubChem (CID 155766830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).