[(1R)-3-(3,4-dimethoxyphenyl)-1-phenylpropyl] (2S)-1-[2,2-dimethyl-3-(propanoylamino)propanoyl]piperidine-2-carboxylate

C31H42N2O6 — CID 162647919

IUPAC[(1R)-3-(3,4-dimethoxyphenyl)-1-phenylpropyl] (2S)-1-[2,2-dimethyl-3-(propanoylamino)propanoyl]piperidine-2-carboxylate
SMILESCCC(=O)NCC(C)(C)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1ccccc1
InChIInChI=1S/C31H42N2O6/c1-6-28(34)32-21-31(2,3)30(36)33-19-11-10-14-24(33)29(35)39-25(23-12-8-7-9-13-23)17-15-22-16-18-26(37-4)27(20-22)38-5/h7-9,12-13,16,18,20,24-25H,6,10-11,14-15,17,19,21H2,1-5H3,(H,32,34)/t24-,25+/m0/s1
InChIKeyIZOSHULXUQTFGN-LOSJGSFVSA-N
MW538.69 g/mol
LogP4.85
Rot. Bonds12

About [(1R)-3-(3,4-dimethoxyphenyl)-1-phenylpropyl] (2S)-1-[2,2-dimethyl-3-(propanoylamino)propanoyl]piperidine-2-carboxylate

[(1R)-3-(3,4-dimethoxyphenyl)-1-phenylpropyl] (2S)-1-[2,2-dimethyl-3-(propanoylamino)propanoyl]piperidine-2-carboxylate (PubChem CID 162647919) has the molecular formula C31H42N2O6 and a molecular weight of 538.69 g/mol. Its IUPAC name is [(1R)-3-(3,4-dimethoxyphenyl)-1-phenylpropyl] (2S)-1-[2,2-dimethyl-3-(propanoylamino)propanoyl]piperidine-2-carboxylate.

Molecular Properties

Compound Name[(1R)-3-(3,4-dimethoxyphenyl)-1-phenylpropyl] (2S)-1-[2,2-dimethyl-3-(propanoylamino)propanoyl]piperidine-2-carboxylate
PubChem CID162647919
Molecular FormulaC31H42N2O6
Molecular Weight538.69 g/mol
Exact Mass538.30
IUPAC Name[(1R)-3-(3,4-dimethoxyphenyl)-1-phenylpropyl] (2S)-1-[2,2-dimethyl-3-(propanoylamino)propanoyl]piperidine-2-carboxylate
SMILESCCC(=O)NCC(C)(C)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1ccccc1
InChIInChI=1S/C31H42N2O6/c1-6-28(34)32-21-31(2,3)30(36)33-19-11-10-14-24(33)29(35)39-25(23-12-8-7-9-13-23)17-15-22-16-18-26(37-4)27(20-22)38-5/h7-9,12-13,16,18,20,24-25H,6,10-11,14-15,17,19,21H2,1-5H3,(H,32,34)/t24-,25+/m0/s1
InChIKeyIZOSHULXUQTFGN-LOSJGSFVSA-N
XLogP4.85
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.69
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

{3-[(1r)-3-(3,4-Dimethoxyphenyl)-1-({[(2s)-1-(3,3-Dimethyl-2-Oxopentanoyl)piperidin-2-Yl]carbonyl}oxy)propyl]phenoxy}acetic Acid
CID 10371065
(2R,4S,5S,7S)-5-amino-4-hydroxy-7-{[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl}-2,8-dimethyl-N-[3-(morpholin-4-yl)propyl]nonanamide
CID 23626261
1-(3,3-Dimethyl-2-oxo-pentanoyl)-piperidine-2-carboxylic acid 1-ethyl-2-(4-methoxy-phenyl)-4-phenyl-butyl ester
CID 44365587
[(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[2-[2-[[2-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-(pentan-3-ylcarbamoyl)piperidine-2-carbonyl]oxypropyl]phenoxy]acetyl]amino]ethylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-(pentan-3-ylcarbamoyl)piperidine-2-carboxylate
CID 9833481
(1R,1'R)-((((Ethane-1,2-diylbis(azanediyl))bis(2-oxoethane-2,1-diyl))bis(oxy))bis(3,1-phenylene))bis(3-(3,4-dimethoxyphenyl)propane-1,1-diyl) (2S,2'S)-bis(1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate)
CID 9833517
1-(3,3-Dimethyl-2-oxo-pentanoyl)-piperidine-2-carboxylic acid 3-(3,4,5-trimethoxy-phenyl)-propyl ester
CID 9934108
1-(2-Cyclohexyl-2-oxo-acetyl)-piperidine-2-carboxylic acid 4-(4-methoxy-phenyl)-butyl ester
CID 15380472
[(1R)-1-(3-aminophenyl)-3-(3,4-dimethoxyphenyl)propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate
CID 35027274
1-(1-Ethyl-propylcarbamoyl)-piperidine-2-carboxylic acid 1-(3-carboxymethoxy-phenyl)-3-(3,4-dimethoxy-phenyl)-propyl ester
CID 44337706
(1R)-3-(3,4-Dimethoxyphenyl)-1-(3-(2-(4-morpholinyl)ethoxy)phenyl)propyl (2S)-1-(((1-ethylpropyl)amino)carbonyl)-2-piperidinecarboxylate
CID 44455163
[(1R)-3-(3,4-dimethoxyphenyl)-1-[3-(2-morpholin-4-ylethoxy)phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate
CID 57521461
2-[3-[(1R)-1-[(2S)-1-[(2R)-2-cyclohexylpent-4-enoyl]piperidine-2-carbonyl]oxy-3-(3,4-dimethoxyphenyl)propyl]phenoxy]acetic acid
CID 117967814

Frequently Asked Questions

What is the IUPAC name of [(1R)-3-(3,4-dimethoxyphenyl)-1-phenylpropyl] (2S)-1-[2,2-dimethyl-3-(propanoylamino)propanoyl]piperidine-2-carboxylate?
The IUPAC name of [(1R)-3-(3,4-dimethoxyphenyl)-1-phenylpropyl] (2S)-1-[2,2-dimethyl-3-(propanoylamino)propanoyl]piperidine-2-carboxylate (CID 162647919) is [(1R)-3-(3,4-dimethoxyphenyl)-1-phenylpropyl] (2S)-1-[2,2-dimethyl-3-(propanoylamino)propanoyl]piperidine-2-carboxylate.
What is the SMILES notation for [(1R)-3-(3,4-dimethoxyphenyl)-1-phenylpropyl] (2S)-1-[2,2-dimethyl-3-(propanoylamino)propanoyl]piperidine-2-carboxylate?
The canonical SMILES for [(1R)-3-(3,4-dimethoxyphenyl)-1-phenylpropyl] (2S)-1-[2,2-dimethyl-3-(propanoylamino)propanoyl]piperidine-2-carboxylate is CCC(=O)NCC(C)(C)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1ccccc1.
What is the InChIKey of [(1R)-3-(3,4-dimethoxyphenyl)-1-phenylpropyl] (2S)-1-[2,2-dimethyl-3-(propanoylamino)propanoyl]piperidine-2-carboxylate?
The InChIKey is IZOSHULXUQTFGN-LOSJGSFVSA-N. The full InChI is InChI=1S/C31H42N2O6/c1-6-28(34)32-21-31(2,3)30(36)33-19-11-10-14-24(33)29(35)39-25(23-12-8-7-9-13-23)17-15-22-16-18-26(37-4)27(20-22)38-5/h7-9,12-13,16,18,20,24-25H,6,10-11,14-15,17,19,21H2,1-5H3,(H,32,34)/t24-,25+/m0/s1.
What are the key properties of [(1R)-3-(3,4-dimethoxyphenyl)-1-phenylpropyl] (2S)-1-[2,2-dimethyl-3-(propanoylamino)propanoyl]piperidine-2-carboxylate?
[(1R)-3-(3,4-dimethoxyphenyl)-1-phenylpropyl] (2S)-1-[2,2-dimethyl-3-(propanoylamino)propanoyl]piperidine-2-carboxylate has a molecular weight of 538.69 g/mol, XLogP of 4.85, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-3-(3,4-dimethoxyphenyl)-1-phenylpropyl] (2S)-1-[2,2-dimethyl-3-(propanoylamino)propanoyl]piperidine-2-carboxylate is sourced from PubChem (CID 162647919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).