(2R,6R)-N-(cyclohexylmethyl)-4-[(3,5-dimethoxyphenyl)methyl]-6-[2-(methylamino)-2-oxoethyl]-2-(2-methylpropyl)-3-oxopiperazine-1-carboxamide

C28H44N4O5 — CID 70151179

IUPAC(2R,6R)-N-(cyclohexylmethyl)-4-[(3,5-dimethoxyphenyl)methyl]-6-[2-(methylamino)-2-oxoethyl]-2-(2-methylpropyl)-3-oxopiperazine-1-carboxamide
SMILESCNC(=O)C[C@@H]1CN(Cc2cc(OC)cc(OC)c2)C(=O)[C@@H](CC(C)C)N1C(=O)NCC1CCCCC1
InChIInChI=1S/C28H44N4O5/c1-19(2)11-25-27(34)31(17-21-12-23(36-4)15-24(13-21)37-5)18-22(14-26(33)29-3)32(25)28(35)30-16-20-9-7-6-8-10-20/h12-13,15,19-20,22,25H,6-11,14,16-18H2,1-5H3,(H,29,33)(H,30,35)/t22-,25-/m1/s1
InChIKeyWUXHPPXAHZUAKI-RCZVLFRGSA-N
MW516.68 g/mol
LogP3.56
Rot. Bonds10

About (2R,6R)-N-(cyclohexylmethyl)-4-[(3,5-dimethoxyphenyl)methyl]-6-[2-(methylamino)-2-oxoethyl]-2-(2-methylpropyl)-3-oxopiperazine-1-carboxamide

(2R,6R)-N-(cyclohexylmethyl)-4-[(3,5-dimethoxyphenyl)methyl]-6-[2-(methylamino)-2-oxoethyl]-2-(2-methylpropyl)-3-oxopiperazine-1-carboxamide (PubChem CID 70151179) has the molecular formula C28H44N4O5 and a molecular weight of 516.68 g/mol. Its IUPAC name is (2R,6R)-N-(cyclohexylmethyl)-4-[(3,5-dimethoxyphenyl)methyl]-6-[2-(methylamino)-2-oxoethyl]-2-(2-methylpropyl)-3-oxopiperazine-1-carboxamide.

Molecular Properties

Compound Name(2R,6R)-N-(cyclohexylmethyl)-4-[(3,5-dimethoxyphenyl)methyl]-6-[2-(methylamino)-2-oxoethyl]-2-(2-methylpropyl)-3-oxopiperazine-1-carboxamide
PubChem CID70151179
Molecular FormulaC28H44N4O5
Molecular Weight516.68 g/mol
Exact Mass516.33
IUPAC Name(2R,6R)-N-(cyclohexylmethyl)-4-[(3,5-dimethoxyphenyl)methyl]-6-[2-(methylamino)-2-oxoethyl]-2-(2-methylpropyl)-3-oxopiperazine-1-carboxamide
SMILESCNC(=O)C[C@@H]1CN(Cc2cc(OC)cc(OC)c2)C(=O)[C@@H](CC(C)C)N1C(=O)NCC1CCCCC1
InChIInChI=1S/C28H44N4O5/c1-19(2)11-25-27(34)31(17-21-12-23(36-4)15-24(13-21)37-5)18-22(14-26(33)29-3)32(25)28(35)30-16-20-9-7-6-8-10-20/h12-13,15,19-20,22,25H,6-11,14,16-18H2,1-5H3,(H,29,33)(H,30,35)/t22-,25-/m1/s1
InChIKeyWUXHPPXAHZUAKI-RCZVLFRGSA-N
XLogP3.56
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.68
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R,6R)-N-(cyclohexylmethyl)-4-[(3,5-dimethoxyphenyl)methyl]-6-[2-(methylamino)-2-oxoethyl]-2-(2-methylpropyl)-3-oxopiperazine-1-carboxamide with MolForge

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Related Compounds

(2S,6S)-N-cyclohexyl-4-[(3,5-dimethoxyphenyl)methyl]-2-(2-methylpropyl)-3-oxo-6-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]piperazine-1-carboxamide
CID 10166886
(6S)-N-cyclohexyl-4-[(3,5-dimethoxyphenyl)methyl]-2-[2-(methylamino)-2-oxoethyl]-6-(2-methylpropyl)piperazine-1-carboxamide
CID 12050480
6-(2-amino-2-oxoethyl)-4-[(3,4-dimethoxyphenyl)methyl]-2-(2-methylpropyl)-3-oxo-N-piperidin-1-ylpiperazine-1-carboxamide
CID 70123810
(2S,6S)-6-[2-(butylamino)-2-oxoethyl]-N-cyclohexyl-4-(cyclohexylmethyl)-2-(2-methylpropyl)-3-oxopiperazine-1-carboxamide
CID 10141235
N-[[1-[(3,5-dimethoxyphenyl)methyl]piperidin-3-yl]methyl]-2-(4-methoxyphenyl)acetamide
CID 23723951
1-cyclohexyl-3-[(3,5-dimethoxyphenyl)methyl]-4-hydroxy-2,6-dioxo-N-(2-oxoethyl)pyrimidine-5-carboxamide
CID 130357111
N-(cyclohexylmethyl)-2-methyl-4-[(3-methylphenyl)methyl]-3-oxopiperazine-1-carboxamide
CID 119065622
2-(cyclooctylmethylamino)-N-methylacetamide
CID 134293833
N-cyclohexyl-2-[1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetamide
CID 24793235
1-[(3,5-dimethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168690904
2-cycloheptyl-1-(3,5-dimethoxyphenyl)ethanone
CID 115785355
N-[2-[2-(3,5-dimethoxyphenyl)acetyl]-3-(2-methylpropyl)-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]acetamide
CID 171143211

Frequently Asked Questions

What is the IUPAC name of (2R,6R)-N-(cyclohexylmethyl)-4-[(3,5-dimethoxyphenyl)methyl]-6-[2-(methylamino)-2-oxoethyl]-2-(2-methylpropyl)-3-oxopiperazine-1-carboxamide?
The IUPAC name of (2R,6R)-N-(cyclohexylmethyl)-4-[(3,5-dimethoxyphenyl)methyl]-6-[2-(methylamino)-2-oxoethyl]-2-(2-methylpropyl)-3-oxopiperazine-1-carboxamide (CID 70151179) is (2R,6R)-N-(cyclohexylmethyl)-4-[(3,5-dimethoxyphenyl)methyl]-6-[2-(methylamino)-2-oxoethyl]-2-(2-methylpropyl)-3-oxopiperazine-1-carboxamide.
What is the SMILES notation for (2R,6R)-N-(cyclohexylmethyl)-4-[(3,5-dimethoxyphenyl)methyl]-6-[2-(methylamino)-2-oxoethyl]-2-(2-methylpropyl)-3-oxopiperazine-1-carboxamide?
The canonical SMILES for (2R,6R)-N-(cyclohexylmethyl)-4-[(3,5-dimethoxyphenyl)methyl]-6-[2-(methylamino)-2-oxoethyl]-2-(2-methylpropyl)-3-oxopiperazine-1-carboxamide is CNC(=O)C[C@@H]1CN(Cc2cc(OC)cc(OC)c2)C(=O)[C@@H](CC(C)C)N1C(=O)NCC1CCCCC1.
What is the InChIKey of (2R,6R)-N-(cyclohexylmethyl)-4-[(3,5-dimethoxyphenyl)methyl]-6-[2-(methylamino)-2-oxoethyl]-2-(2-methylpropyl)-3-oxopiperazine-1-carboxamide?
The InChIKey is WUXHPPXAHZUAKI-RCZVLFRGSA-N. The full InChI is InChI=1S/C28H44N4O5/c1-19(2)11-25-27(34)31(17-21-12-23(36-4)15-24(13-21)37-5)18-22(14-26(33)29-3)32(25)28(35)30-16-20-9-7-6-8-10-20/h12-13,15,19-20,22,25H,6-11,14,16-18H2,1-5H3,(H,29,33)(H,30,35)/t22-,25-/m1/s1.
What are the key properties of (2R,6R)-N-(cyclohexylmethyl)-4-[(3,5-dimethoxyphenyl)methyl]-6-[2-(methylamino)-2-oxoethyl]-2-(2-methylpropyl)-3-oxopiperazine-1-carboxamide?
(2R,6R)-N-(cyclohexylmethyl)-4-[(3,5-dimethoxyphenyl)methyl]-6-[2-(methylamino)-2-oxoethyl]-2-(2-methylpropyl)-3-oxopiperazine-1-carboxamide has a molecular weight of 516.68 g/mol, XLogP of 3.56, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6R)-N-(cyclohexylmethyl)-4-[(3,5-dimethoxyphenyl)methyl]-6-[2-(methylamino)-2-oxoethyl]-2-(2-methylpropyl)-3-oxopiperazine-1-carboxamide is sourced from PubChem (CID 70151179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).