[2-[2-(3-benzoylphenyl)propanoylamino]-3-hydroxy-2-(hydroxymethyl)propyl] 2-(3-benzoylphenyl)propanoate

C36H35NO7 — CID 175674186

IUPAC[2-[2-(3-benzoylphenyl)propanoylamino]-3-hydroxy-2-(hydroxymethyl)propyl] 2-(3-benzoylphenyl)propanoate
SMILESCC(C(=O)NC(CO)(CO)COC(=O)C(C)c1cccc(C(=O)c2ccccc2)c1)c1cccc(C(=O)c2ccccc2)c1
InChIInChI=1S/C36H35NO7/c1-24(28-15-9-17-30(19-28)32(40)26-11-5-3-6-12-26)34(42)37-36(21-38,22-39)23-44-35(43)25(2)29-16-10-18-31(20-29)33(41)27-13-7-4-8-14-27/h3-20,24-25,38-39H,21-23H2,1-2H3,(H,37,42)
InChIKeyZILLTTYTOOLYAF-UHFFFAOYSA-N
MW593.68 g/mol
LogP4.44
Rot. Bonds13

About [2-[2-(3-benzoylphenyl)propanoylamino]-3-hydroxy-2-(hydroxymethyl)propyl] 2-(3-benzoylphenyl)propanoate

[2-[2-(3-benzoylphenyl)propanoylamino]-3-hydroxy-2-(hydroxymethyl)propyl] 2-(3-benzoylphenyl)propanoate (PubChem CID 175674186) has the molecular formula C36H35NO7 and a molecular weight of 593.68 g/mol. Its IUPAC name is [2-[2-(3-benzoylphenyl)propanoylamino]-3-hydroxy-2-(hydroxymethyl)propyl] 2-(3-benzoylphenyl)propanoate.

Molecular Properties

Compound Name[2-[2-(3-benzoylphenyl)propanoylamino]-3-hydroxy-2-(hydroxymethyl)propyl] 2-(3-benzoylphenyl)propanoate
PubChem CID175674186
Molecular FormulaC36H35NO7
Molecular Weight593.68 g/mol
Exact Mass593.24
IUPAC Name[2-[2-(3-benzoylphenyl)propanoylamino]-3-hydroxy-2-(hydroxymethyl)propyl] 2-(3-benzoylphenyl)propanoate
SMILESCC(C(=O)NC(CO)(CO)COC(=O)C(C)c1cccc(C(=O)c2ccccc2)c1)c1cccc(C(=O)c2ccccc2)c1
InChIInChI=1S/C36H35NO7/c1-24(28-15-9-17-30(19-28)32(40)26-11-5-3-6-12-26)34(42)37-36(21-38,22-39)23-44-35(43)25(2)29-16-10-18-31(20-29)33(41)27-13-7-4-8-14-27/h3-20,24-25,38-39H,21-23H2,1-2H3,(H,37,42)
InChIKeyZILLTTYTOOLYAF-UHFFFAOYSA-N
XLogP4.44
TPSA130.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.68
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [2-[2-(3-benzoylphenyl)propanoylamino]-3-hydroxy-2-(hydroxymethyl)propyl] 2-(3-benzoylphenyl)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

2-chloroethyl (2S)-2-(3-benzoylphenyl)propanoate
CID 101053199
aminoazanium;3-hydroxypropyl 2-(3-benzoylphenyl)propanoate
CID 143520637
propan-2-yl (2S)-2-(3-benzoylphenyl)propanoate
CID 129318918
3-hydroxybutyl 2-(3-benzoylphenyl)propanoate
CID 129318298
3-(chloroamino)propyl (2R)-2-(3-benzoylphenyl)propanoate
CID 146615708
[(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] 2-(3-benzoylphenyl)propanoate;[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 2-(3-benzoylphenyl)propanoate
CID 169442762
2-[2-[(2R)-2-(3-benzoylphenyl)propanoyl]oxyethoxy]acetic acid
CID 124835055
2-(3-benzoylphenyl)-N-(cyclohexylmethyl)propanamide
CID 46211146
(2S)-2-(3-benzoylphenyl)(113C)propanoic acid
CID 10706176
(2R)-2-(3-benzoylphenyl)propanoic acid;2-(3-benzoylphenyl)propanoic acid
CID 159553712
2-(3-aminophenyl)-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]propanamide
CID 107864338
(2S)-2-amino-4-[2-(3-benzoylphenyl)propanoylamino]butanoic acid
CID 155451997

Frequently Asked Questions

What is the IUPAC name of [2-[2-(3-benzoylphenyl)propanoylamino]-3-hydroxy-2-(hydroxymethyl)propyl] 2-(3-benzoylphenyl)propanoate?
The IUPAC name of [2-[2-(3-benzoylphenyl)propanoylamino]-3-hydroxy-2-(hydroxymethyl)propyl] 2-(3-benzoylphenyl)propanoate (CID 175674186) is [2-[2-(3-benzoylphenyl)propanoylamino]-3-hydroxy-2-(hydroxymethyl)propyl] 2-(3-benzoylphenyl)propanoate.
What is the SMILES notation for [2-[2-(3-benzoylphenyl)propanoylamino]-3-hydroxy-2-(hydroxymethyl)propyl] 2-(3-benzoylphenyl)propanoate?
The canonical SMILES for [2-[2-(3-benzoylphenyl)propanoylamino]-3-hydroxy-2-(hydroxymethyl)propyl] 2-(3-benzoylphenyl)propanoate is CC(C(=O)NC(CO)(CO)COC(=O)C(C)c1cccc(C(=O)c2ccccc2)c1)c1cccc(C(=O)c2ccccc2)c1.
What is the InChIKey of [2-[2-(3-benzoylphenyl)propanoylamino]-3-hydroxy-2-(hydroxymethyl)propyl] 2-(3-benzoylphenyl)propanoate?
The InChIKey is ZILLTTYTOOLYAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35NO7/c1-24(28-15-9-17-30(19-28)32(40)26-11-5-3-6-12-26)34(42)37-36(21-38,22-39)23-44-35(43)25(2)29-16-10-18-31(20-29)33(41)27-13-7-4-8-14-27/h3-20,24-25,38-39H,21-23H2,1-2H3,(H,37,42).
What are the key properties of [2-[2-(3-benzoylphenyl)propanoylamino]-3-hydroxy-2-(hydroxymethyl)propyl] 2-(3-benzoylphenyl)propanoate?
[2-[2-(3-benzoylphenyl)propanoylamino]-3-hydroxy-2-(hydroxymethyl)propyl] 2-(3-benzoylphenyl)propanoate has a molecular weight of 593.68 g/mol, XLogP of 4.44, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(3-benzoylphenyl)propanoylamino]-3-hydroxy-2-(hydroxymethyl)propyl] 2-(3-benzoylphenyl)propanoate is sourced from PubChem (CID 175674186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).