methyl 4-[2-(2-acetamido-2-cyclopentylacetyl)hydrazinyl]-2-benzyl-4-oxobutanoate

C21H29N3O5 — CID 67140444

IUPACmethyl 4-[2-(2-acetamido-2-cyclopentylacetyl)hydrazinyl]-2-benzyl-4-oxobutanoate
SMILESCOC(=O)C(CC(=O)NNC(=O)C(NC(C)=O)C1CCCC1)Cc1ccccc1
InChIInChI=1S/C21H29N3O5/c1-14(25)22-19(16-10-6-7-11-16)20(27)24-23-18(26)13-17(21(28)29-2)12-15-8-4-3-5-9-15/h3-5,8-9,16-17,19H,6-7,10-13H2,1-2H3,(H,22,25)(H,23,26)(H,24,27)
InChIKeyUNRMGVRLFBKRKA-UHFFFAOYSA-N
MW403.48 g/mol
LogP1.25
Rot. Bonds8

About methyl 4-[2-(2-acetamido-2-cyclopentylacetyl)hydrazinyl]-2-benzyl-4-oxobutanoate

methyl 4-[2-(2-acetamido-2-cyclopentylacetyl)hydrazinyl]-2-benzyl-4-oxobutanoate (PubChem CID 67140444) has the molecular formula C21H29N3O5 and a molecular weight of 403.48 g/mol. Its IUPAC name is methyl 4-[2-(2-acetamido-2-cyclopentylacetyl)hydrazinyl]-2-benzyl-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[2-(2-acetamido-2-cyclopentylacetyl)hydrazinyl]-2-benzyl-4-oxobutanoate
PubChem CID67140444
Molecular FormulaC21H29N3O5
Molecular Weight403.48 g/mol
Exact Mass403.21
IUPAC Namemethyl 4-[2-(2-acetamido-2-cyclopentylacetyl)hydrazinyl]-2-benzyl-4-oxobutanoate
SMILESCOC(=O)C(CC(=O)NNC(=O)C(NC(C)=O)C1CCCC1)Cc1ccccc1
InChIInChI=1S/C21H29N3O5/c1-14(25)22-19(16-10-6-7-11-16)20(27)24-23-18(26)13-17(21(28)29-2)12-15-8-4-3-5-9-15/h3-5,8-9,16-17,19H,6-7,10-13H2,1-2H3,(H,22,25)(H,23,26)(H,24,27)
InChIKeyUNRMGVRLFBKRKA-UHFFFAOYSA-N
XLogP1.25
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl (2S)-2-acetamido-2-cyclopentylacetate
CID 155326038
2-acetamido-2-cyclopentyl-N-(2-phenylethyl)acetamide
CID 51271986
[3-[(2-acetamido-2-cyclopentylacetyl)oxymethyl]phenyl]methyl 2-acetamido-2-cyclopentylacetate
CID 55562015
methyl (2R)-3-[4-[[2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetyl]amino]phenyl]-2-(propanoylamino)propanoate
CID 155036039
methyl 2-benzyl-5-methyl-4-oxohexanoate
CID 58307925
2-amino-N-[(1R)-1-cycloheptylethyl]-3-phenylpropanamide
CID 81389396
(2R)-2-amino-N-[(1S)-1-cyclohexylethyl]-3-phenylpropanamide
CID 81386066
benzyl (3S)-3-[[(1S)-1-cyclohexyl-2-methoxy-2-oxoethyl]carbamoyl]-4-methylpentanoate
CID 59137199
[(1S)-1-cyclohexylethyl] (2S)-2-acetamido-3-phenylpropanoate
CID 90680452
benzyl N-[1-cyclopentyl-2-[[(2S,4S)-4-[[2-cyclopentyl-2-(phenylmethoxycarbonylamino)acetyl]amino]-3-hydroxy-1,5-diphenylpentan-2-yl]amino]-2-oxoethyl]carbamate
CID 22863336
2-[[(2-acetamido-2-cyclopentylacetyl)amino]methyl]-3-naphthalen-2-ylpropanoic acid
CID 119245450
methyl (2S)-2-[(2-acetamido-2-cyclopentylacetyl)amino]propanoate
CID 87040294

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(2-acetamido-2-cyclopentylacetyl)hydrazinyl]-2-benzyl-4-oxobutanoate?
The IUPAC name of methyl 4-[2-(2-acetamido-2-cyclopentylacetyl)hydrazinyl]-2-benzyl-4-oxobutanoate (CID 67140444) is methyl 4-[2-(2-acetamido-2-cyclopentylacetyl)hydrazinyl]-2-benzyl-4-oxobutanoate.
What is the SMILES notation for methyl 4-[2-(2-acetamido-2-cyclopentylacetyl)hydrazinyl]-2-benzyl-4-oxobutanoate?
The canonical SMILES for methyl 4-[2-(2-acetamido-2-cyclopentylacetyl)hydrazinyl]-2-benzyl-4-oxobutanoate is COC(=O)C(CC(=O)NNC(=O)C(NC(C)=O)C1CCCC1)Cc1ccccc1.
What is the InChIKey of methyl 4-[2-(2-acetamido-2-cyclopentylacetyl)hydrazinyl]-2-benzyl-4-oxobutanoate?
The InChIKey is UNRMGVRLFBKRKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O5/c1-14(25)22-19(16-10-6-7-11-16)20(27)24-23-18(26)13-17(21(28)29-2)12-15-8-4-3-5-9-15/h3-5,8-9,16-17,19H,6-7,10-13H2,1-2H3,(H,22,25)(H,23,26)(H,24,27).
What are the key properties of methyl 4-[2-(2-acetamido-2-cyclopentylacetyl)hydrazinyl]-2-benzyl-4-oxobutanoate?
methyl 4-[2-(2-acetamido-2-cyclopentylacetyl)hydrazinyl]-2-benzyl-4-oxobutanoate has a molecular weight of 403.48 g/mol, XLogP of 1.25, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(2-acetamido-2-cyclopentylacetyl)hydrazinyl]-2-benzyl-4-oxobutanoate is sourced from PubChem (CID 67140444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).