1-N,3-N,5-N-tris[(2S)-1-hydroxy-3-phenylpropan-2-yl]benzene-1,3,5-tricarboxamide

C36H39N3O6 — CID 102400382

IUPAC1-N,3-N,5-N-tris[(2S)-1-hydroxy-3-phenylpropan-2-yl]benzene-1,3,5-tricarboxamide
SMILESO=C(N[C@H](CO)Cc1ccccc1)c1cc(C(=O)N[C@H](CO)Cc2ccccc2)cc(C(=O)N[C@H](CO)Cc2ccccc2)c1
InChIInChI=1S/C36H39N3O6/c40-22-31(16-25-10-4-1-5-11-25)37-34(43)28-19-29(35(44)38-32(23-41)17-26-12-6-2-7-13-26)21-30(20-28)36(45)39-33(24-42)18-27-14-8-3-9-15-27/h1-15,19-21,31-33,40-42H,16-18,22-24H2,(H,37,43)(H,38,44)(H,39,45)/t31-,32-,33-/m0/s1
InChIKeyVTHRUOLFSLVIKW-ZDCRTTOTSA-N
MW609.72 g/mol
LogP2.69
Rot. Bonds15

About 1-N,3-N,5-N-tris[(2S)-1-hydroxy-3-phenylpropan-2-yl]benzene-1,3,5-tricarboxamide

1-N,3-N,5-N-tris[(2S)-1-hydroxy-3-phenylpropan-2-yl]benzene-1,3,5-tricarboxamide (PubChem CID 102400382) has the molecular formula C36H39N3O6 and a molecular weight of 609.72 g/mol. Its IUPAC name is 1-N,3-N,5-N-tris[(2S)-1-hydroxy-3-phenylpropan-2-yl]benzene-1,3,5-tricarboxamide.

Molecular Properties

Compound Name1-N,3-N,5-N-tris[(2S)-1-hydroxy-3-phenylpropan-2-yl]benzene-1,3,5-tricarboxamide
PubChem CID102400382
Molecular FormulaC36H39N3O6
Molecular Weight609.72 g/mol
Exact Mass609.28
IUPAC Name1-N,3-N,5-N-tris[(2S)-1-hydroxy-3-phenylpropan-2-yl]benzene-1,3,5-tricarboxamide
SMILESO=C(N[C@H](CO)Cc1ccccc1)c1cc(C(=O)N[C@H](CO)Cc2ccccc2)cc(C(=O)N[C@H](CO)Cc2ccccc2)c1
InChIInChI=1S/C36H39N3O6/c40-22-31(16-25-10-4-1-5-11-25)37-34(43)28-19-29(35(44)38-32(23-41)17-26-12-6-2-7-13-26)21-30(20-28)36(45)39-33(24-42)18-27-14-8-3-9-15-27/h1-15,19-21,31-33,40-42H,16-18,22-24H2,(H,37,43)(H,38,44)(H,39,45)/t31-,32-,33-/m0/s1
InChIKeyVTHRUOLFSLVIKW-ZDCRTTOTSA-N
XLogP2.69
TPSA147.99 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.72
LogP ≤ 52.69
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze 1-N,3-N,5-N-tris[(2S)-1-hydroxy-3-phenylpropan-2-yl]benzene-1,3,5-tricarboxamide 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

3,5-dihydroxy-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]benzamide
CID 107861182
2,6-dichloro-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]pyridine-4-carboxamide
CID 102673888
2-hydroxy-N-(1-hydroxy-3-phenylpropan-2-yl)-6-oxo-1H-pyridine-4-carboxamide
CID 63261027
3,4-dihydroxy-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]benzamide
CID 102103629
3-fluoro-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-5-methylbenzamide
CID 102673606
N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]pyridine-4-carboxamide
CID 102673732
3-fluoro-N-(1-hydroxy-3-phenylpropan-2-yl)benzamide
CID 63260610
N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-3-iodobenzamide
CID 107861091
N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]anthracene-2-carboxamide
CID 101341857
3-fluoro-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]benzamide
CID 39086919
3-bromo-N-(1-hydroxy-3-phenylpropan-2-yl)-5-methylbenzamide
CID 104852694
1,3-bis(1-hydroxy-3-phenylpropan-2-yl)urea
CID 22088923

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N,5-N-tris[(2S)-1-hydroxy-3-phenylpropan-2-yl]benzene-1,3,5-tricarboxamide?
The IUPAC name of 1-N,3-N,5-N-tris[(2S)-1-hydroxy-3-phenylpropan-2-yl]benzene-1,3,5-tricarboxamide (CID 102400382) is 1-N,3-N,5-N-tris[(2S)-1-hydroxy-3-phenylpropan-2-yl]benzene-1,3,5-tricarboxamide.
What is the SMILES notation for 1-N,3-N,5-N-tris[(2S)-1-hydroxy-3-phenylpropan-2-yl]benzene-1,3,5-tricarboxamide?
The canonical SMILES for 1-N,3-N,5-N-tris[(2S)-1-hydroxy-3-phenylpropan-2-yl]benzene-1,3,5-tricarboxamide is O=C(N[C@H](CO)Cc1ccccc1)c1cc(C(=O)N[C@H](CO)Cc2ccccc2)cc(C(=O)N[C@H](CO)Cc2ccccc2)c1.
What is the InChIKey of 1-N,3-N,5-N-tris[(2S)-1-hydroxy-3-phenylpropan-2-yl]benzene-1,3,5-tricarboxamide?
The InChIKey is VTHRUOLFSLVIKW-ZDCRTTOTSA-N. The full InChI is InChI=1S/C36H39N3O6/c40-22-31(16-25-10-4-1-5-11-25)37-34(43)28-19-29(35(44)38-32(23-41)17-26-12-6-2-7-13-26)21-30(20-28)36(45)39-33(24-42)18-27-14-8-3-9-15-27/h1-15,19-21,31-33,40-42H,16-18,22-24H2,(H,37,43)(H,38,44)(H,39,45)/t31-,32-,33-/m0/s1.
What are the key properties of 1-N,3-N,5-N-tris[(2S)-1-hydroxy-3-phenylpropan-2-yl]benzene-1,3,5-tricarboxamide?
1-N,3-N,5-N-tris[(2S)-1-hydroxy-3-phenylpropan-2-yl]benzene-1,3,5-tricarboxamide has a molecular weight of 609.72 g/mol, XLogP of 2.69, 15 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N,5-N-tris[(2S)-1-hydroxy-3-phenylpropan-2-yl]benzene-1,3,5-tricarboxamide is sourced from PubChem (CID 102400382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).