2-[1-[(2S)-2-[(3S)-3-(2,2-dimethylpropyl)-2-oxopiperazin-1-yl]hexanoyl]piperidin-4-yl]acetamide

C22H40N4O3 — CID 138685413

IUPAC2-[1-[(2S)-2-[(3S)-3-(2,2-dimethylpropyl)-2-oxopiperazin-1-yl]hexanoyl]piperidin-4-yl]acetamide
SMILESCCCC[C@@H](C(=O)N1CCC(CC(N)=O)CC1)N1CCN[C@@H](CC(C)(C)C)C1=O
InChIInChI=1S/C22H40N4O3/c1-5-6-7-18(21(29)25-11-8-16(9-12-25)14-19(23)27)26-13-10-24-17(20(26)28)15-22(2,3)4/h16-18,24H,5-15H2,1-4H3,(H2,23,27)/t17-,18-/m0/s1
InChIKeyRAFJVFBDZPBDBA-ROUUACIJSA-N
MW408.59 g/mol
LogP1.90
Rot. Bonds8

About 2-[1-[(2S)-2-[(3S)-3-(2,2-dimethylpropyl)-2-oxopiperazin-1-yl]hexanoyl]piperidin-4-yl]acetamide

2-[1-[(2S)-2-[(3S)-3-(2,2-dimethylpropyl)-2-oxopiperazin-1-yl]hexanoyl]piperidin-4-yl]acetamide (PubChem CID 138685413) has the molecular formula C22H40N4O3 and a molecular weight of 408.59 g/mol. Its IUPAC name is 2-[1-[(2S)-2-[(3S)-3-(2,2-dimethylpropyl)-2-oxopiperazin-1-yl]hexanoyl]piperidin-4-yl]acetamide.

Molecular Properties

Compound Name2-[1-[(2S)-2-[(3S)-3-(2,2-dimethylpropyl)-2-oxopiperazin-1-yl]hexanoyl]piperidin-4-yl]acetamide
PubChem CID138685413
Molecular FormulaC22H40N4O3
Molecular Weight408.59 g/mol
Exact Mass408.31
IUPAC Name2-[1-[(2S)-2-[(3S)-3-(2,2-dimethylpropyl)-2-oxopiperazin-1-yl]hexanoyl]piperidin-4-yl]acetamide
SMILESCCCC[C@@H](C(=O)N1CCC(CC(N)=O)CC1)N1CCN[C@@H](CC(C)(C)C)C1=O
InChIInChI=1S/C22H40N4O3/c1-5-6-7-18(21(29)25-11-8-16(9-12-25)14-19(23)27)26-13-10-24-17(20(26)28)15-22(2,3)4/h16-18,24H,5-15H2,1-4H3,(H2,23,27)/t17-,18-/m0/s1
InChIKeyRAFJVFBDZPBDBA-ROUUACIJSA-N
XLogP1.90
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.59
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-[3-cyclopropyl-2-[(3S)-3-(2,2-dimethylpropyl)-2-oxopiperazin-1-yl]propanoyl]piperidin-4-yl]acetamide
CID 174230355
2-[1-[(2S)-2-[(3S)-3-(cyclopropylmethyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]acetamide
CID 138685720
2-[1-[(2S)-2-[(3S)-3-(cyclopropylmethyl)-2-oxopiperazin-1-yl]-4,4-dimethylpentanoyl]piperidin-4-yl]acetamide
CID 138685324
2-[1-[4-methyl-2-[(3S)-2-oxo-3-propylpiperazin-1-yl]pentanoyl]piperidin-4-yl]acetamide
CID 138685539
(3S)-1-[(2S)-1-[4-(2-aminoethyl)piperidin-1-yl]-3-cyclopropyl-1-oxopropan-2-yl]-3-(2,2-dimethylpropyl)piperazin-2-one
CID 138685673
2-[1-[2-[3-(2-methylpropyl)-2-oxopiperazin-1-yl]propanoyl]piperidin-4-yl]acetamide
CID 138685942
2-[1-[4-methyl-2-[(3S)-3-methyl-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]acetamide
CID 138685348
2-[1-[2-[(3S)-3-butan-2-yl-2-oxopiperazin-1-yl]-4-methylpentanoyl]piperidin-4-yl]acetamide
CID 138685458
(3S)-1-[4-methyl-1-[4-(2-methylpropyl)piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one
CID 138685832
2-[1-[(2S)-2-[(3S)-3-(cyclopropylmethyl)-2-oxopiperazin-1-yl]-4-methylpentanoyl]piperidin-4-yl]-N-methyl-N-(3-methylbutyl)acetamide
CID 138685410
N-(3-methylbutan-2-yl)-2-[1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]acetamide
CID 138685933
(3S)-1-[4-methyl-1-oxo-1-[4-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one
CID 138685320

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2S)-2-[(3S)-3-(2,2-dimethylpropyl)-2-oxopiperazin-1-yl]hexanoyl]piperidin-4-yl]acetamide?
The IUPAC name of 2-[1-[(2S)-2-[(3S)-3-(2,2-dimethylpropyl)-2-oxopiperazin-1-yl]hexanoyl]piperidin-4-yl]acetamide (CID 138685413) is 2-[1-[(2S)-2-[(3S)-3-(2,2-dimethylpropyl)-2-oxopiperazin-1-yl]hexanoyl]piperidin-4-yl]acetamide.
What is the SMILES notation for 2-[1-[(2S)-2-[(3S)-3-(2,2-dimethylpropyl)-2-oxopiperazin-1-yl]hexanoyl]piperidin-4-yl]acetamide?
The canonical SMILES for 2-[1-[(2S)-2-[(3S)-3-(2,2-dimethylpropyl)-2-oxopiperazin-1-yl]hexanoyl]piperidin-4-yl]acetamide is CCCC[C@@H](C(=O)N1CCC(CC(N)=O)CC1)N1CCN[C@@H](CC(C)(C)C)C1=O.
What is the InChIKey of 2-[1-[(2S)-2-[(3S)-3-(2,2-dimethylpropyl)-2-oxopiperazin-1-yl]hexanoyl]piperidin-4-yl]acetamide?
The InChIKey is RAFJVFBDZPBDBA-ROUUACIJSA-N. The full InChI is InChI=1S/C22H40N4O3/c1-5-6-7-18(21(29)25-11-8-16(9-12-25)14-19(23)27)26-13-10-24-17(20(26)28)15-22(2,3)4/h16-18,24H,5-15H2,1-4H3,(H2,23,27)/t17-,18-/m0/s1.
What are the key properties of 2-[1-[(2S)-2-[(3S)-3-(2,2-dimethylpropyl)-2-oxopiperazin-1-yl]hexanoyl]piperidin-4-yl]acetamide?
2-[1-[(2S)-2-[(3S)-3-(2,2-dimethylpropyl)-2-oxopiperazin-1-yl]hexanoyl]piperidin-4-yl]acetamide has a molecular weight of 408.59 g/mol, XLogP of 1.90, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2S)-2-[(3S)-3-(2,2-dimethylpropyl)-2-oxopiperazin-1-yl]hexanoyl]piperidin-4-yl]acetamide is sourced from PubChem (CID 138685413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).