2-[2,2-dimethyl-3-oxo-3-(2,2,6,6-tetramethylpiperidin-4-yl)oxypropyl]-4-(2-oxopyrrolidin-1-yl)hexanoic acid;3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]propyl 2-methylprop-2-enoate

C41H65N3O10S — CID 54535657

IUPAC2-[2,2-dimethyl-3-oxo-3-(2,2,6,6-tetramethylpiperidin-4-yl)oxypropyl]-4-(2-oxopyrrolidin-1-yl)hexanoic acid;3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]propyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCOc1ccc(N2CCS(=O)(=O)CC2)cc1.CCC(CC(CC(C)(C)C(=O)OC1CC(C)(C)NC(C)(C)C1)C(=O)O)N1CCCC1=O
InChIInChI=1S/C24H42N2O5.C17H23NO5S/c1-8-17(26-11-9-10-19(26)27)12-16(20(28)29)13-22(2,3)21(30)31-18-14-23(4,5)25-24(6,7)15-18;1-14(2)17(19)23-11-3-10-22-16-6-4-15(5-7-16)18-8-12-24(20,21)13-9-18/h16-18,25H,8-15H2,1-7H3,(H,28,29);4-7H,1,3,8-13H2,2H3
InChIKeyYZPAIGLLUVUFRE-UHFFFAOYSA-N
MW792.05 g/mol
LogP5.56
Rot. Bonds16

About 2-[2,2-dimethyl-3-oxo-3-(2,2,6,6-tetramethylpiperidin-4-yl)oxypropyl]-4-(2-oxopyrrolidin-1-yl)hexanoic acid;3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]propyl 2-methylprop-2-enoate

2-[2,2-dimethyl-3-oxo-3-(2,2,6,6-tetramethylpiperidin-4-yl)oxypropyl]-4-(2-oxopyrrolidin-1-yl)hexanoic acid;3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]propyl 2-methylprop-2-enoate (PubChem CID 54535657) has the molecular formula C41H65N3O10S and a molecular weight of 792.05 g/mol. Its IUPAC name is 2-[2,2-dimethyl-3-oxo-3-(2,2,6,6-tetramethylpiperidin-4-yl)oxypropyl]-4-(2-oxopyrrolidin-1-yl)hexanoic acid;3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]propyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[2,2-dimethyl-3-oxo-3-(2,2,6,6-tetramethylpiperidin-4-yl)oxypropyl]-4-(2-oxopyrrolidin-1-yl)hexanoic acid;3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]propyl 2-methylprop-2-enoate
PubChem CID54535657
Molecular FormulaC41H65N3O10S
Molecular Weight792.05 g/mol
Exact Mass791.44
IUPAC Name2-[2,2-dimethyl-3-oxo-3-(2,2,6,6-tetramethylpiperidin-4-yl)oxypropyl]-4-(2-oxopyrrolidin-1-yl)hexanoic acid;3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]propyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCOc1ccc(N2CCS(=O)(=O)CC2)cc1.CCC(CC(CC(C)(C)C(=O)OC1CC(C)(C)NC(C)(C)C1)C(=O)O)N1CCCC1=O
InChIInChI=1S/C24H42N2O5.C17H23NO5S/c1-8-17(26-11-9-10-19(26)27)12-16(20(28)29)13-22(2,3)21(30)31-18-14-23(4,5)25-24(6,7)15-18;1-14(2)17(19)23-11-3-10-22-16-6-4-15(5-7-16)18-8-12-24(20,21)13-9-18/h16-18,25H,8-15H2,1-7H3,(H,28,29);4-7H,1,3,8-13H2,2H3
InChIKeyYZPAIGLLUVUFRE-UHFFFAOYSA-N
XLogP5.56
TPSA168.85 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500792.05
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[2,2-dimethyl-3-oxo-3-(2,2,6,6-tetramethylpiperidin-4-yl)oxypropyl]-4-(2-oxopyrrolidin-1-yl)hexanoic acid;3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]propyl 2-methylprop-2-enoate with MolForge

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Related Compounds

2-[2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)hexanoyl]oxyethyl-trimethylazanium
CID 58611503
bis(1-benzyl-2,2,6,6-tetramethylpiperidin-4-yl) decanedioate;bis(1,2,2,6,6-pentamethylpiperidin-4-yl) hexanedioate;4-(4-dodecoxyphenyl)morpholine;1-(2-dodecoxyphenyl)piperidine;4-(4-methylphenyl)-1,4-thiazinane 1,1-dioxide;tetrakis(2,2,6,6-tetramethylpiperidin-4-yl) butane-1,2,3,4-tetracarboxylate
CID 54056907
ethane;4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoic acid
CID 145290925
3-[4-[2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]propan-2-yl]phenoxy]propyl 2-methylprop-2-enoate
CID 23544685
8-acetyl-10-butoxy-2-[5-[2-(tert-butylamino)ethoxy]-2-methoxycarbonyl-2,4,4-trimethyl-5-oxopentyl]-6,9-dimethyl-6-(2-methylpropoxycarbonyl)-10-oxo-4-(2-oxopyrrolidin-1-yl)decanoic acid;2-(tert-butylamino)ethyl 2-methylprop-2-enoate;butyl (Z)-4-oxopent-2-enoate;1-ethenylpyrrolidin-2-one;methyl 2-methylprop-2-enoate;2-methylpropyl 2-methylprop-2-enoate;prop-2-enoic acid
CID 159110593
2-[2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)hexanoyl]oxyethyl-ethyl-dimethylazanium;methane
CID 158708952
5-[4-[4-[5-(2-methylprop-2-enoyloxy)pentoxy]phenyl]phenoxy]pentyl 2-methylprop-2-enoate
CID 118286214
3-[4-(4-butan-2-yloxyphenyl)phenoxy]propyl 2-methylprop-2-enoate
CID 20566717
benzoic acid;6-(4-phenylphenoxy)hexyl 2-methylprop-2-enoate
CID 162035072
butyl 2-(2-oxopyrrolidin-1-yl)butanoate
CID 142211549
4-[4-(4-hexoxyphenyl)piperazin-1-yl]benzoic acid
CID 11058060
[(3R,4R)-1-methyl-4-[6-[6-(2-methylprop-2-enoyloxy)hexoxy]naphthalene-2-carbonyl]oxy-2,5-dioxopyrrolidin-3-yl] 6-[6-(2-methylprop-2-enoyloxy)hexoxy]naphthalene-2-carboxylate
CID 58250492

Frequently Asked Questions

What is the IUPAC name of 2-[2,2-dimethyl-3-oxo-3-(2,2,6,6-tetramethylpiperidin-4-yl)oxypropyl]-4-(2-oxopyrrolidin-1-yl)hexanoic acid;3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]propyl 2-methylprop-2-enoate?
The IUPAC name of 2-[2,2-dimethyl-3-oxo-3-(2,2,6,6-tetramethylpiperidin-4-yl)oxypropyl]-4-(2-oxopyrrolidin-1-yl)hexanoic acid;3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]propyl 2-methylprop-2-enoate (CID 54535657) is 2-[2,2-dimethyl-3-oxo-3-(2,2,6,6-tetramethylpiperidin-4-yl)oxypropyl]-4-(2-oxopyrrolidin-1-yl)hexanoic acid;3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]propyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[2,2-dimethyl-3-oxo-3-(2,2,6,6-tetramethylpiperidin-4-yl)oxypropyl]-4-(2-oxopyrrolidin-1-yl)hexanoic acid;3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]propyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[2,2-dimethyl-3-oxo-3-(2,2,6,6-tetramethylpiperidin-4-yl)oxypropyl]-4-(2-oxopyrrolidin-1-yl)hexanoic acid;3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]propyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCOc1ccc(N2CCS(=O)(=O)CC2)cc1.CCC(CC(CC(C)(C)C(=O)OC1CC(C)(C)NC(C)(C)C1)C(=O)O)N1CCCC1=O.
What is the InChIKey of 2-[2,2-dimethyl-3-oxo-3-(2,2,6,6-tetramethylpiperidin-4-yl)oxypropyl]-4-(2-oxopyrrolidin-1-yl)hexanoic acid;3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]propyl 2-methylprop-2-enoate?
The InChIKey is YZPAIGLLUVUFRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42N2O5.C17H23NO5S/c1-8-17(26-11-9-10-19(26)27)12-16(20(28)29)13-22(2,3)21(30)31-18-14-23(4,5)25-24(6,7)15-18;1-14(2)17(19)23-11-3-10-22-16-6-4-15(5-7-16)18-8-12-24(20,21)13-9-18/h16-18,25H,8-15H2,1-7H3,(H,28,29);4-7H,1,3,8-13H2,2H3.
What are the key properties of 2-[2,2-dimethyl-3-oxo-3-(2,2,6,6-tetramethylpiperidin-4-yl)oxypropyl]-4-(2-oxopyrrolidin-1-yl)hexanoic acid;3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]propyl 2-methylprop-2-enoate?
2-[2,2-dimethyl-3-oxo-3-(2,2,6,6-tetramethylpiperidin-4-yl)oxypropyl]-4-(2-oxopyrrolidin-1-yl)hexanoic acid;3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]propyl 2-methylprop-2-enoate has a molecular weight of 792.05 g/mol, XLogP of 5.56, 16 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-dimethyl-3-oxo-3-(2,2,6,6-tetramethylpiperidin-4-yl)oxypropyl]-4-(2-oxopyrrolidin-1-yl)hexanoic acid;3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]propyl 2-methylprop-2-enoate is sourced from PubChem (CID 54535657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).