methyl 4-[[3-(2-amino-2-oxoethyl)-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]benzoate

C26H30N4O5 — CID 26223094

IUPACmethyl 4-[[3-(2-amino-2-oxoethyl)-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCC3(CC2)C(=O)N(CC(N)=O)C(=O)N3CCc2ccccc2)cc1
InChIInChI=1S/C26H30N4O5/c1-35-23(32)21-9-7-20(8-10-21)17-28-15-12-26(13-16-28)24(33)29(18-22(27)31)25(34)30(26)14-11-19-5-3-2-4-6-19/h2-10H,11-18H2,1H3,(H2,27,31)
InChIKeyZOZJTMYZNKOEBR-UHFFFAOYSA-N
MW478.55 g/mol
LogP1.80
Rot. Bonds8

About methyl 4-[[3-(2-amino-2-oxoethyl)-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]benzoate

methyl 4-[[3-(2-amino-2-oxoethyl)-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]benzoate (PubChem CID 26223094) has the molecular formula C26H30N4O5 and a molecular weight of 478.55 g/mol. Its IUPAC name is methyl 4-[[3-(2-amino-2-oxoethyl)-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-(2-amino-2-oxoethyl)-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]benzoate
PubChem CID26223094
Molecular FormulaC26H30N4O5
Molecular Weight478.55 g/mol
Exact Mass478.22
IUPAC Namemethyl 4-[[3-(2-amino-2-oxoethyl)-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCC3(CC2)C(=O)N(CC(N)=O)C(=O)N3CCc2ccccc2)cc1
InChIInChI=1S/C26H30N4O5/c1-35-23(32)21-9-7-20(8-10-21)17-28-15-12-26(13-16-28)24(33)29(18-22(27)31)25(34)30(26)14-11-19-5-3-2-4-6-19/h2-10H,11-18H2,1H3,(H2,27,31)
InChIKeyZOZJTMYZNKOEBR-UHFFFAOYSA-N
XLogP1.80
TPSA113.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

Analyze methyl 4-[[3-(2-amino-2-oxoethyl)-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]benzoate with MolForge

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Related Compounds

2-[8-(1H-indol-2-ylmethyl)-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
CID 26221283
2-[8-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
CID 26142233
methyl 2-[8-[[5-(methoxymethyl)furan-2-yl]methyl]-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetate
CID 26225627
8-[(4-hydroxyphenyl)methyl]-1-(2-methoxyethyl)-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26219539
methyl 4-[[4-(2-phenylethyl)piperazin-1-yl]methyl]benzoate
CID 5009939
3-benzyl-8-[(3-hydroxy-4-methoxyphenyl)methyl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26138148
methyl 2-[8-butan-2-yl-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetate
CID 45163960
8-[(2-fluorophenyl)methyl]-3-(2-methoxyethyl)-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26138451
2-[2,4-dioxo-1-(2-phenylethyl)-8-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
CID 45164830
3-benzyl-1-(3-methoxypropyl)-8-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26213764
ethyl 1-[(4-methoxycarbonylphenyl)methyl]-4-(2-phenylethyl)piperidine-4-carboxylate
CID 23724015
2-[1-ethyl-8-[(9-ethylcarbazol-3-yl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
CID 26233538

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-(2-amino-2-oxoethyl)-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[3-(2-amino-2-oxoethyl)-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]benzoate (CID 26223094) is methyl 4-[[3-(2-amino-2-oxoethyl)-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[3-(2-amino-2-oxoethyl)-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[3-(2-amino-2-oxoethyl)-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]benzoate is COC(=O)c1ccc(CN2CCC3(CC2)C(=O)N(CC(N)=O)C(=O)N3CCc2ccccc2)cc1.
What is the InChIKey of methyl 4-[[3-(2-amino-2-oxoethyl)-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]benzoate?
The InChIKey is ZOZJTMYZNKOEBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O5/c1-35-23(32)21-9-7-20(8-10-21)17-28-15-12-26(13-16-28)24(33)29(18-22(27)31)25(34)30(26)14-11-19-5-3-2-4-6-19/h2-10H,11-18H2,1H3,(H2,27,31).
What are the key properties of methyl 4-[[3-(2-amino-2-oxoethyl)-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]benzoate?
methyl 4-[[3-(2-amino-2-oxoethyl)-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]benzoate has a molecular weight of 478.55 g/mol, XLogP of 1.80, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-(2-amino-2-oxoethyl)-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]benzoate is sourced from PubChem (CID 26223094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).