2-acetamido-2,4,5,5,5-pentadeuterio-4-methylpentanoic acid;N-deuterio-N-(2,3,3,5,5,5-hexadeuterio-4-methylpentan-2-yl)acetamide;N-deuterio-N-(2,3,3,4-tetradeuterio-4-methylpentan-2-yl)acetamide;N-deuterio-N-(2,3,3-trideuterio-4-methylpentan-2-yl)acetamide;N-(2,3,3,5,5,5-hexadeuterio-4-methylpentan-2-yl)acetamide;N-(2,3,3-trideuterio-4-methylpentan-2-yl)acetamide;N-(5,5,5-trideuterio-4-methylpentan-2-yl)acetamide

C56H117N7O9 — CID 163543419

IUPAC2-acetamido-2,4,5,5,5-pentadeuterio-4-methylpentanoic acid;N-deuterio-N-(2,3,3,5,5,5-hexadeuterio-4-methylpentan-2-yl)acetamide;N-deuterio-N-(2,3,3,4-tetradeuterio-4-methylpentan-2-yl)acetamide;N-deuterio-N-(2,3,3-trideuterio-4-methylpentan-2-yl)acetamide;N-(2,3,3,5,5,5-hexadeuterio-4-methylpentan-2-yl)acetamide;N-(2,3,3-trideuterio-4-methylpentan-2-yl)acetamide;N-(5,5,5-trideuterio-4-methylpentan-2-yl)acetamide
SMILES[2H]C(C)(NC(C)=O)C([2H])([2H])C(C)C.[2H]C(CC([2H])(C)C([2H])([2H])[2H])(NC(C)=O)C(=O)O.[2H]C([2H])([2H])C(C)C([2H])([2H])C([2H])(C)NC(C)=O.[2H]C([2H])([2H])C(C)CC(C)NC(C)=O.[2H]N(C(C)=O)C([2H])(C)C([2H])([2H])C(C)C.[2H]N(C(C)=O)C([2H])(C)C([2H])([2H])C(C)C([2H])([2H])[2H].[2H]N(C(C)=O)C([2H])(C)C([2H])([2H])C([2H])(C)C
InChIInChI=1S/C8H15NO3.6C8H17NO/c1-5(2)4-7(8(11)12)9-6(3)10;6*1-6(2)5-7(3)9-8(4)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12);6*6-7H,5H2,1-4H3,(H,9,10)/i1D3,5D,7D;5D2,6D,7D;2*1D3,5D2,7D;2*5D2,7D;1D3/hD3
InChIKeyFCZYKVUVFGCMHT-IGWRKRPJSA-N
MW1065.79 g/mol
LogP9.96
Rot. Bonds26

About 2-acetamido-2,4,5,5,5-pentadeuterio-4-methylpentanoic acid;N-deuterio-N-(2,3,3,5,5,5-hexadeuterio-4-methylpentan-2-yl)acetamide;N-deuterio-N-(2,3,3,4-tetradeuterio-4-methylpentan-2-yl)acetamide;N-deuterio-N-(2,3,3-trideuterio-4-methylpentan-2-yl)acetamide;N-(2,3,3,5,5,5-hexadeuterio-4-methylpentan-2-yl)acetamide;N-(2,3,3-trideuterio-4-methylpentan-2-yl)acetamide;N-(5,5,5-trideuterio-4-methylpentan-2-yl)acetamide

2-acetamido-2,4,5,5,5-pentadeuterio-4-methylpentanoic acid;N-deuterio-N-(2,3,3,5,5,5-hexadeuterio-4-methylpentan-2-yl)acetamide;N-deuterio-N-(2,3,3,4-tetradeuterio-4-methylpentan-2-yl)acetamide;N-deuterio-N-(2,3,3-trideuterio-4-methylpentan-2-yl)acetamide;N-(2,3,3,5,5,5-hexadeuterio-4-methylpentan-2-yl)acetamide;N-(2,3,3-trideuterio-4-methylpentan-2-yl)acetamide;N-(5,5,5-trideuterio-4-methylpentan-2-yl)acetamide (PubChem CID 163543419) has the molecular formula C56H117N7O9 and a molecular weight of 1065.79 g/mol. Its IUPAC name is 2-acetamido-2,4,5,5,5-pentadeuterio-4-methylpentanoic acid;N-deuterio-N-(2,3,3,5,5,5-hexadeuterio-4-methylpentan-2-yl)acetamide;N-deuterio-N-(2,3,3,4-tetradeuterio-4-methylpentan-2-yl)acetamide;N-deuterio-N-(2,3,3-trideuterio-4-methylpentan-2-yl)acetamide;N-(2,3,3,5,5,5-hexadeuterio-4-methylpentan-2-yl)acetamide;N-(2,3,3-trideuterio-4-methylpentan-2-yl)acetamide;N-(5,5,5-trideuterio-4-methylpentan-2-yl)acetamide.

Molecular Properties

Compound Name2-acetamido-2,4,5,5,5-pentadeuterio-4-methylpentanoic acid;N-deuterio-N-(2,3,3,5,5,5-hexadeuterio-4-methylpentan-2-yl)acetamide;N-deuterio-N-(2,3,3,4-tetradeuterio-4-methylpentan-2-yl)acetamide;N-deuterio-N-(2,3,3-trideuterio-4-methylpentan-2-yl)acetamide;N-(2,3,3,5,5,5-hexadeuterio-4-methylpentan-2-yl)acetamide;N-(2,3,3-trideuterio-4-methylpentan-2-yl)acetamide;N-(5,5,5-trideuterio-4-methylpentan-2-yl)acetamide
PubChem CID163543419
Molecular FormulaC56H117N7O9
Molecular Weight1065.79 g/mol
Exact Mass1065.10
IUPAC Name2-acetamido-2,4,5,5,5-pentadeuterio-4-methylpentanoic acid;N-deuterio-N-(2,3,3,5,5,5-hexadeuterio-4-methylpentan-2-yl)acetamide;N-deuterio-N-(2,3,3,4-tetradeuterio-4-methylpentan-2-yl)acetamide;N-deuterio-N-(2,3,3-trideuterio-4-methylpentan-2-yl)acetamide;N-(2,3,3,5,5,5-hexadeuterio-4-methylpentan-2-yl)acetamide;N-(2,3,3-trideuterio-4-methylpentan-2-yl)acetamide;N-(5,5,5-trideuterio-4-methylpentan-2-yl)acetamide
SMILES[2H]C(C)(NC(C)=O)C([2H])([2H])C(C)C.[2H]C(CC([2H])(C)C([2H])([2H])[2H])(NC(C)=O)C(=O)O.[2H]C([2H])([2H])C(C)C([2H])([2H])C([2H])(C)NC(C)=O.[2H]C([2H])([2H])C(C)CC(C)NC(C)=O.[2H]N(C(C)=O)C([2H])(C)C([2H])([2H])C(C)C.[2H]N(C(C)=O)C([2H])(C)C([2H])([2H])C(C)C([2H])([2H])[2H].[2H]N(C(C)=O)C([2H])(C)C([2H])([2H])C([2H])(C)C
InChIInChI=1S/C8H15NO3.6C8H17NO/c1-5(2)4-7(8(11)12)9-6(3)10;6*1-6(2)5-7(3)9-8(4)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12);6*6-7H,5H2,1-4H3,(H,9,10)/i1D3,5D,7D;5D2,6D,7D;2*1D3,5D2,7D;2*5D2,7D;1D3/hD3
InChIKeyFCZYKVUVFGCMHT-IGWRKRPJSA-N
XLogP9.96
TPSA241.00 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds26
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001065.79
LogP ≤ 59.96
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze 2-acetamido-2,4,5,5,5-pentadeuterio-4-methylpentanoic acid;N-deuterio-N-(2,3,3,5,5,5-hexadeuterio-4-methylpentan-2-yl)acetamide;N-deuterio-N-(2,3,3,4-tetradeuterio-4-methylpentan-2-yl)acetamide;N-deuterio-N-(2,3,3-trideuterio-4-methylpentan-2-yl)acetamide;N-(2,3,3,5,5,5-hexadeuterio-4-methylpentan-2-yl)acetamide;N-(2,3,3-trideuterio-4-methylpentan-2-yl)acetamide;N-(5,5,5-trideuterio-4-methylpentan-2-yl)acetamide with MolForge

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Related Compounds

(2S)-2-[acetyl(deuterio)amino]-2,3,3,4,5,5,5-heptadeuterio-4-methylpentanoic acid;N-deuterio-N-[(2R)-2,3,3,5,5,5-hexadeuterio-4-methylpentan-2-yl]acetamide;N-deuterio-N-[(2R)-2,3,3-trideuterio-4-methylpentan-2-yl]acetamide;N-[(2R)-2,3,3,5,5,5-hexadeuterio-4-methylpentan-2-yl]acetamide;N-(2,3,3,4-tetradeuterio-4-methylpentan-2-yl)acetamide;N-[(2R)-2,3,3-trideuterio-4-methylpentan-2-yl]acetamide;N-[(2R)-5,5,5-trideuterio-4-methylpentan-2-yl]acetamide
CID 163543411
(2S)-2-acetamido-2,4,5,5,5-pentadeuterio-4-methylpentanoic acid
CID 163543432
(2S)-2-[acetyl(deuterio)amino]-2,3,3,4,5,5,5-heptadeuterio-4-methylpentanoic acid
CID 163543418
ethane;formic acid;N-(4-methylpentan-2-yl)acetamide
CID 144674968
4-acetamido-2-ethylpentanoic acid
CID 172972827
(2S)-2,3,3,4,5,5,5-heptadeuterio-4-(deuteriomethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate
CID 87294023
(2S)-2,3,3,4,5-pentadeuterio-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 88532736
(2S)-2-(acetyl(15N)amino)-4-methylpentanoic acid
CID 102053397
N-[(2R)-1-(methylamino)propan-2-yl]acetamide
CID 88935703
methyl (2S,3R)-2-acetamido-2,3-dideuterio-3-phenylpropanoate
CID 11368070
(2S)-5,5,5-trideuterio-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate
CID 71308985
methyl N-(4-methylpentan-2-yl)carbamate
CID 88914319

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-2,4,5,5,5-pentadeuterio-4-methylpentanoic acid;N-deuterio-N-(2,3,3,5,5,5-hexadeuterio-4-methylpentan-2-yl)acetamide;N-deuterio-N-(2,3,3,4-tetradeuterio-4-methylpentan-2-yl)acetamide;N-deuterio-N-(2,3,3-trideuterio-4-methylpentan-2-yl)acetamide;N-(2,3,3,5,5,5-hexadeuterio-4-methylpentan-2-yl)acetamide;N-(2,3,3-trideuterio-4-methylpentan-2-yl)acetamide;N-(5,5,5-trideuterio-4-methylpentan-2-yl)acetamide?
The IUPAC name of 2-acetamido-2,4,5,5,5-pentadeuterio-4-methylpentanoic acid;N-deuterio-N-(2,3,3,5,5,5-hexadeuterio-4-methylpentan-2-yl)acetamide;N-deuterio-N-(2,3,3,4-tetradeuterio-4-methylpentan-2-yl)acetamide;N-deuterio-N-(2,3,3-trideuterio-4-methylpentan-2-yl)acetamide;N-(2,3,3,5,5,5-hexadeuterio-4-methylpentan-2-yl)acetamide;N-(2,3,3-trideuterio-4-methylpentan-2-yl)acetamide;N-(5,5,5-trideuterio-4-methylpentan-2-yl)acetamide (CID 163543419) is 2-acetamido-2,4,5,5,5-pentadeuterio-4-methylpentanoic acid;N-deuterio-N-(2,3,3,5,5,5-hexadeuterio-4-methylpentan-2-yl)acetamide;N-deuterio-N-(2,3,3,4-tetradeuterio-4-methylpentan-2-yl)acetamide;N-deuterio-N-(2,3,3-trideuterio-4-methylpentan-2-yl)acetamide;N-(2,3,3,5,5,5-hexadeuterio-4-methylpentan-2-yl)acetamide;N-(2,3,3-trideuterio-4-methylpentan-2-yl)acetamide;N-(5,5,5-trideuterio-4-methylpentan-2-yl)acetamide.
What is the SMILES notation for 2-acetamido-2,4,5,5,5-pentadeuterio-4-methylpentanoic acid;N-deuterio-N-(2,3,3,5,5,5-hexadeuterio-4-methylpentan-2-yl)acetamide;N-deuterio-N-(2,3,3,4-tetradeuterio-4-methylpentan-2-yl)acetamide;N-deuterio-N-(2,3,3-trideuterio-4-methylpentan-2-yl)acetamide;N-(2,3,3,5,5,5-hexadeuterio-4-methylpentan-2-yl)acetamide;N-(2,3,3-trideuterio-4-methylpentan-2-yl)acetamide;N-(5,5,5-trideuterio-4-methylpentan-2-yl)acetamide?
The canonical SMILES for 2-acetamido-2,4,5,5,5-pentadeuterio-4-methylpentanoic acid;N-deuterio-N-(2,3,3,5,5,5-hexadeuterio-4-methylpentan-2-yl)acetamide;N-deuterio-N-(2,3,3,4-tetradeuterio-4-methylpentan-2-yl)acetamide;N-deuterio-N-(2,3,3-trideuterio-4-methylpentan-2-yl)acetamide;N-(2,3,3,5,5,5-hexadeuterio-4-methylpentan-2-yl)acetamide;N-(2,3,3-trideuterio-4-methylpentan-2-yl)acetamide;N-(5,5,5-trideuterio-4-methylpentan-2-yl)acetamide is [2H]C(C)(NC(C)=O)C([2H])([2H])C(C)C.[2H]C(CC([2H])(C)C([2H])([2H])[2H])(NC(C)=O)C(=O)O.[2H]C([2H])([2H])C(C)C([2H])([2H])C([2H])(C)NC(C)=O.[2H]C([2H])([2H])C(C)CC(C)NC(C)=O.[2H]N(C(C)=O)C([2H])(C)C([2H])([2H])C(C)C.[2H]N(C(C)=O)C([2H])(C)C([2H])([2H])C(C)C([2H])([2H])[2H].[2H]N(C(C)=O)C([2H])(C)C([2H])([2H])C([2H])(C)C.
What is the InChIKey of 2-acetamido-2,4,5,5,5-pentadeuterio-4-methylpentanoic acid;N-deuterio-N-(2,3,3,5,5,5-hexadeuterio-4-methylpentan-2-yl)acetamide;N-deuterio-N-(2,3,3,4-tetradeuterio-4-methylpentan-2-yl)acetamide;N-deuterio-N-(2,3,3-trideuterio-4-methylpentan-2-yl)acetamide;N-(2,3,3,5,5,5-hexadeuterio-4-methylpentan-2-yl)acetamide;N-(2,3,3-trideuterio-4-methylpentan-2-yl)acetamide;N-(5,5,5-trideuterio-4-methylpentan-2-yl)acetamide?
The InChIKey is FCZYKVUVFGCMHT-IGWRKRPJSA-N. The full InChI is InChI=1S/C8H15NO3.6C8H17NO/c1-5(2)4-7(8(11)12)9-6(3)10;6*1-6(2)5-7(3)9-8(4)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12);6*6-7H,5H2,1-4H3,(H,9,10)/i1D3,5D,7D;5D2,6D,7D;2*1D3,5D2,7D;2*5D2,7D;1D3/hD3.
What are the key properties of 2-acetamido-2,4,5,5,5-pentadeuterio-4-methylpentanoic acid;N-deuterio-N-(2,3,3,5,5,5-hexadeuterio-4-methylpentan-2-yl)acetamide;N-deuterio-N-(2,3,3,4-tetradeuterio-4-methylpentan-2-yl)acetamide;N-deuterio-N-(2,3,3-trideuterio-4-methylpentan-2-yl)acetamide;N-(2,3,3,5,5,5-hexadeuterio-4-methylpentan-2-yl)acetamide;N-(2,3,3-trideuterio-4-methylpentan-2-yl)acetamide;N-(5,5,5-trideuterio-4-methylpentan-2-yl)acetamide?
2-acetamido-2,4,5,5,5-pentadeuterio-4-methylpentanoic acid;N-deuterio-N-(2,3,3,5,5,5-hexadeuterio-4-methylpentan-2-yl)acetamide;N-deuterio-N-(2,3,3,4-tetradeuterio-4-methylpentan-2-yl)acetamide;N-deuterio-N-(2,3,3-trideuterio-4-methylpentan-2-yl)acetamide;N-(2,3,3,5,5,5-hexadeuterio-4-methylpentan-2-yl)acetamide;N-(2,3,3-trideuterio-4-methylpentan-2-yl)acetamide;N-(5,5,5-trideuterio-4-methylpentan-2-yl)acetamide has a molecular weight of 1065.79 g/mol, XLogP of 9.96, 26 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-2,4,5,5,5-pentadeuterio-4-methylpentanoic acid;N-deuterio-N-(2,3,3,5,5,5-hexadeuterio-4-methylpentan-2-yl)acetamide;N-deuterio-N-(2,3,3,4-tetradeuterio-4-methylpentan-2-yl)acetamide;N-deuterio-N-(2,3,3-trideuterio-4-methylpentan-2-yl)acetamide;N-(2,3,3,5,5,5-hexadeuterio-4-methylpentan-2-yl)acetamide;N-(2,3,3-trideuterio-4-methylpentan-2-yl)acetamide;N-(5,5,5-trideuterio-4-methylpentan-2-yl)acetamide is sourced from PubChem (CID 163543419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).