[1-oxo-1-(2-phenylanilino)propan-2-yl] 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate

C25H25N5O5 — CID 46648789

IUPAC[1-oxo-1-(2-phenylanilino)propan-2-yl] 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate
SMILESCC(OC(=O)CCn1cnc2c1c(=O)n(C)c(=O)n2C)C(=O)Nc1ccccc1-c1ccccc1
InChIInChI=1S/C25H25N5O5/c1-16(23(32)27-19-12-8-7-11-18(19)17-9-5-4-6-10-17)35-20(31)13-14-30-15-26-22-21(30)24(33)29(3)25(34)28(22)2/h4-12,15-16H,13-14H2,1-3H3,(H,27,32)
InChIKeyIVAFKDUCIFEMQP-UHFFFAOYSA-N
MW475.51 g/mol
LogP2.06
Rot. Bonds7

About [1-oxo-1-(2-phenylanilino)propan-2-yl] 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate

[1-oxo-1-(2-phenylanilino)propan-2-yl] 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate (PubChem CID 46648789) has the molecular formula C25H25N5O5 and a molecular weight of 475.51 g/mol. Its IUPAC name is [1-oxo-1-(2-phenylanilino)propan-2-yl] 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate.

Molecular Properties

Compound Name[1-oxo-1-(2-phenylanilino)propan-2-yl] 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate
PubChem CID46648789
Molecular FormulaC25H25N5O5
Molecular Weight475.51 g/mol
Exact Mass475.19
IUPAC Name[1-oxo-1-(2-phenylanilino)propan-2-yl] 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate
SMILESCC(OC(=O)CCn1cnc2c1c(=O)n(C)c(=O)n2C)C(=O)Nc1ccccc1-c1ccccc1
InChIInChI=1S/C25H25N5O5/c1-16(23(32)27-19-12-8-7-11-18(19)17-9-5-4-6-10-17)35-20(31)13-14-30-15-26-22-21(30)24(33)29(3)25(34)28(22)2/h4-12,15-16H,13-14H2,1-3H3,(H,27,32)
InChIKeyIVAFKDUCIFEMQP-UHFFFAOYSA-N
XLogP2.06
TPSA117.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.51
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [1-oxo-1-(2-phenylanilino)propan-2-yl] 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-(2-methylpropylamino)-1-oxopropan-2-yl] 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate
CID 46648826
[1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate
CID 46648698
[2-oxo-2-(2-phenylanilino)ethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 23991166
[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] 3-(3-methyl-2-oxobenzimidazol-1-yl)propanoate
CID 42316754
[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate
CID 46649191
[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate
CID 46650759
[(2R)-1-(benzhydrylamino)-1-oxopropan-2-yl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 25390284
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanoate
CID 40795310
[(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] 3-phenoxypropanoate
CID 7841449
[(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoate
CID 8657602
[(2R)-1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate
CID 40939064
[1-oxo-1-(2-phenylanilino)propan-2-yl] 3-(5-phenyl-1,3-oxazol-2-yl)propanoate
CID 55496197

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(2-phenylanilino)propan-2-yl] 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate?
The IUPAC name of [1-oxo-1-(2-phenylanilino)propan-2-yl] 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate (CID 46648789) is [1-oxo-1-(2-phenylanilino)propan-2-yl] 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate.
What is the SMILES notation for [1-oxo-1-(2-phenylanilino)propan-2-yl] 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate?
The canonical SMILES for [1-oxo-1-(2-phenylanilino)propan-2-yl] 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate is CC(OC(=O)CCn1cnc2c1c(=O)n(C)c(=O)n2C)C(=O)Nc1ccccc1-c1ccccc1.
What is the InChIKey of [1-oxo-1-(2-phenylanilino)propan-2-yl] 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate?
The InChIKey is IVAFKDUCIFEMQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O5/c1-16(23(32)27-19-12-8-7-11-18(19)17-9-5-4-6-10-17)35-20(31)13-14-30-15-26-22-21(30)24(33)29(3)25(34)28(22)2/h4-12,15-16H,13-14H2,1-3H3,(H,27,32).
What are the key properties of [1-oxo-1-(2-phenylanilino)propan-2-yl] 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate?
[1-oxo-1-(2-phenylanilino)propan-2-yl] 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate has a molecular weight of 475.51 g/mol, XLogP of 2.06, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(2-phenylanilino)propan-2-yl] 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate is sourced from PubChem (CID 46648789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).