ethyl (2S)-2-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2-[[2-(3,3-dimethylbutanoylamino)acetyl]amino]acetate

C24H34N4O4 — CID 99797815

IUPACethyl (2S)-2-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2-[[2-(3,3-dimethylbutanoylamino)acetyl]amino]acetate
SMILESCCOC(=O)[C@@H](NC(=O)CNC(=O)CC(C)(C)C)c1c(C)nn(Cc2ccccc2)c1C
InChIInChI=1S/C24H34N4O4/c1-7-32-23(31)22(26-20(30)14-25-19(29)13-24(4,5)6)21-16(2)27-28(17(21)3)15-18-11-9-8-10-12-18/h8-12,22H,7,13-15H2,1-6H3,(H,25,29)(H,26,30)/t22-/m0/s1
InChIKeyAKCBXIKAYYCPGG-QFIPXVFZSA-N
MW442.56 g/mol
LogP2.82
Rot. Bonds9

About ethyl (2S)-2-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2-[[2-(3,3-dimethylbutanoylamino)acetyl]amino]acetate

ethyl (2S)-2-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2-[[2-(3,3-dimethylbutanoylamino)acetyl]amino]acetate (PubChem CID 99797815) has the molecular formula C24H34N4O4 and a molecular weight of 442.56 g/mol. Its IUPAC name is ethyl (2S)-2-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2-[[2-(3,3-dimethylbutanoylamino)acetyl]amino]acetate.

Molecular Properties

Compound Nameethyl (2S)-2-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2-[[2-(3,3-dimethylbutanoylamino)acetyl]amino]acetate
PubChem CID99797815
Molecular FormulaC24H34N4O4
Molecular Weight442.56 g/mol
Exact Mass442.26
IUPAC Nameethyl (2S)-2-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2-[[2-(3,3-dimethylbutanoylamino)acetyl]amino]acetate
SMILESCCOC(=O)[C@@H](NC(=O)CNC(=O)CC(C)(C)C)c1c(C)nn(Cc2ccccc2)c1C
InChIInChI=1S/C24H34N4O4/c1-7-32-23(31)22(26-20(30)14-25-19(29)13-24(4,5)6)21-16(2)27-28(17(21)3)15-18-11-9-8-10-12-18/h8-12,22H,7,13-15H2,1-6H3,(H,25,29)(H,26,30)/t22-/m0/s1
InChIKeyAKCBXIKAYYCPGG-QFIPXVFZSA-N
XLogP2.82
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl (2S)-2-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2-[[2-(3,3-dimethylbutanoylamino)acetyl]amino]acetate with MolForge

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Related Compounds

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ethyl 2-[[2-(4-chlorophenyl)acetyl]amino]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetate
CID 42945755
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1-benzyl-4-(1-chloro-2,2,2-trifluoroethyl)-3,5-dimethylpyrazole
CID 142754162
2-amino-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]acetamide;hydrochloride
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CID 2826762
ethyl 4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylsulfamoyl]benzoate
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[2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]-2-oxoethyl] 2-phenylbutanoate
CID 55467846
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(cyclopropylmethylamino)acetamide
CID 119694423
N'-(1-benzyl-3,5-dimethylpyrazol-4-yl)-N-[(2S)-2-hydroxypropyl]oxamide
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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2-[[2-(3,3-dimethylbutanoylamino)acetyl]amino]acetate?
The IUPAC name of ethyl (2S)-2-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2-[[2-(3,3-dimethylbutanoylamino)acetyl]amino]acetate (CID 99797815) is ethyl (2S)-2-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2-[[2-(3,3-dimethylbutanoylamino)acetyl]amino]acetate.
What is the SMILES notation for ethyl (2S)-2-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2-[[2-(3,3-dimethylbutanoylamino)acetyl]amino]acetate?
The canonical SMILES for ethyl (2S)-2-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2-[[2-(3,3-dimethylbutanoylamino)acetyl]amino]acetate is CCOC(=O)[C@@H](NC(=O)CNC(=O)CC(C)(C)C)c1c(C)nn(Cc2ccccc2)c1C.
What is the InChIKey of ethyl (2S)-2-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2-[[2-(3,3-dimethylbutanoylamino)acetyl]amino]acetate?
The InChIKey is AKCBXIKAYYCPGG-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H34N4O4/c1-7-32-23(31)22(26-20(30)14-25-19(29)13-24(4,5)6)21-16(2)27-28(17(21)3)15-18-11-9-8-10-12-18/h8-12,22H,7,13-15H2,1-6H3,(H,25,29)(H,26,30)/t22-/m0/s1.
What are the key properties of ethyl (2S)-2-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2-[[2-(3,3-dimethylbutanoylamino)acetyl]amino]acetate?
ethyl (2S)-2-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2-[[2-(3,3-dimethylbutanoylamino)acetyl]amino]acetate has a molecular weight of 442.56 g/mol, XLogP of 2.82, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2-[[2-(3,3-dimethylbutanoylamino)acetyl]amino]acetate is sourced from PubChem (CID 99797815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).