trans-(1S,2R)-2-[[[1-(2,6-diethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid

C23H32N2O4 — CID 108755850

IUPACtrans-(1S,2R)-2-[[[1-(2,6-diethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESCCc1cccc(CC)c1N1CC(C(=O)NC[C@@H]2CCCC[C@@H]2C(=O)O)CC1=O
InChIInChI=1S/C23H32N2O4/c1-3-15-9-7-10-16(4-2)21(15)25-14-18(12-20(25)26)22(27)24-13-17-8-5-6-11-19(17)23(28)29/h7,9-10,17-19H,3-6,8,11-14H2,1-2H3,(H,24,27)(H,28,29)/t17-,18?,19-/m0/s1
InChIKeyXGMDOQOOYBJQQH-JVUMBYKBSA-N
MW400.52 g/mol
LogP3.17
Rot. Bonds7

About trans-(1S,2R)-2-[[[1-(2,6-diethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid

trans-(1S,2R)-2-[[[1-(2,6-diethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 108755850) has the molecular formula C23H32N2O4 and a molecular weight of 400.52 g/mol. Its IUPAC name is trans-(1S,2R)-2-[[[1-(2,6-diethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2R)-2-[[[1-(2,6-diethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID108755850
Molecular FormulaC23H32N2O4
Molecular Weight400.52 g/mol
Exact Mass400.24
IUPAC Nametrans-(1S,2R)-2-[[[1-(2,6-diethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESCCc1cccc(CC)c1N1CC(C(=O)NC[C@@H]2CCCC[C@@H]2C(=O)O)CC1=O
InChIInChI=1S/C23H32N2O4/c1-3-15-9-7-10-16(4-2)21(15)25-14-18(12-20(25)26)22(27)24-13-17-8-5-6-11-19(17)23(28)29/h7,9-10,17-19H,3-6,8,11-14H2,1-2H3,(H,24,27)(H,28,29)/t17-,18?,19-/m0/s1
InChIKeyXGMDOQOOYBJQQH-JVUMBYKBSA-N
XLogP3.17
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze trans-(1S,2R)-2-[[[1-(2,6-diethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

trans-(1S,2R)-2-[[[1-(2-ethyl-6-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 108755851
1-(2,6-diethylphenyl)-N-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 113186866
1-(2,6-diethylphenyl)-N-[2-(2-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 113186883
N-cyclohexyl-1-(2-ethyl-6-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 113186367
(3S)-1-(2,6-diethylphenyl)-5-oxo-N-[(1R)-1-phenylethyl]pyrrolidine-3-carboxamide
CID 9056335
(3S)-N-(2-chlorophenyl)-1-(2,6-diethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9056331
(3R)-1-(2,6-diethylphenyl)-N-(2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9056356
3-[[(3R)-1-(2,6-diethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoic acid
CID 9056341
N-(4-acetylphenyl)-1-(2,6-diethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 113186924
1-(2,6-diethylphenyl)-N-(2,6-dioxopiperidin-3-yl)-5-oxopyrrolidine-3-carboxamide
CID 154810817
N-(1,3-benzodioxol-5-ylmethyl)-1-(2,6-diethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 113186874
1-(2,6-diethylphenyl)-N-(3,4-difluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 113186941

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2R)-2-[[[1-(2,6-diethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,2R)-2-[[[1-(2,6-diethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid (CID 108755850) is trans-(1S,2R)-2-[[[1-(2,6-diethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2R)-2-[[[1-(2,6-diethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2R)-2-[[[1-(2,6-diethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid is CCc1cccc(CC)c1N1CC(C(=O)NC[C@@H]2CCCC[C@@H]2C(=O)O)CC1=O.
What is the InChIKey of trans-(1S,2R)-2-[[[1-(2,6-diethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is XGMDOQOOYBJQQH-JVUMBYKBSA-N. The full InChI is InChI=1S/C23H32N2O4/c1-3-15-9-7-10-16(4-2)21(15)25-14-18(12-20(25)26)22(27)24-13-17-8-5-6-11-19(17)23(28)29/h7,9-10,17-19H,3-6,8,11-14H2,1-2H3,(H,24,27)(H,28,29)/t17-,18?,19-/m0/s1.
What are the key properties of trans-(1S,2R)-2-[[[1-(2,6-diethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid?
trans-(1S,2R)-2-[[[1-(2,6-diethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 400.52 g/mol, XLogP of 3.17, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2R)-2-[[[1-(2,6-diethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 108755850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).