N,N'-bis(2-benzyl-2-hydroxy-1,3-diphenylpropyl)propanediamide

C47H46N2O4 — CID 23141086

IUPACN,N'-bis(2-benzyl-2-hydroxy-1,3-diphenylpropyl)propanediamide
SMILESO=C(CC(=O)NC(c1ccccc1)C(O)(Cc1ccccc1)Cc1ccccc1)NC(c1ccccc1)C(O)(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C47H46N2O4/c50-42(48-44(40-27-15-5-16-28-40)46(52,32-36-19-7-1-8-20-36)33-37-21-9-2-10-22-37)31-43(51)49-45(41-29-17-6-18-30-41)47(53,34-38-23-11-3-12-24-38)35-39-25-13-4-14-26-39/h1-30,44-45,52-53H,31-35H2,(H,48,50)(H,49,51)
InChIKeyCAGRTTNNLXQGHR-UHFFFAOYSA-N
MW702.90 g/mol
LogP7.52
Rot. Bonds16

About N,N'-bis(2-benzyl-2-hydroxy-1,3-diphenylpropyl)propanediamide

N,N'-bis(2-benzyl-2-hydroxy-1,3-diphenylpropyl)propanediamide (PubChem CID 23141086) has the molecular formula C47H46N2O4 and a molecular weight of 702.90 g/mol. Its IUPAC name is N,N'-bis(2-benzyl-2-hydroxy-1,3-diphenylpropyl)propanediamide.

Molecular Properties

Compound NameN,N'-bis(2-benzyl-2-hydroxy-1,3-diphenylpropyl)propanediamide
PubChem CID23141086
Molecular FormulaC47H46N2O4
Molecular Weight702.90 g/mol
Exact Mass702.35
IUPAC NameN,N'-bis(2-benzyl-2-hydroxy-1,3-diphenylpropyl)propanediamide
SMILESO=C(CC(=O)NC(c1ccccc1)C(O)(Cc1ccccc1)Cc1ccccc1)NC(c1ccccc1)C(O)(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C47H46N2O4/c50-42(48-44(40-27-15-5-16-28-40)46(52,32-36-19-7-1-8-20-36)33-37-21-9-2-10-22-37)31-43(51)49-45(41-29-17-6-18-30-41)47(53,34-38-23-11-3-12-24-38)35-39-25-13-4-14-26-39/h1-30,44-45,52-53H,31-35H2,(H,48,50)(H,49,51)
InChIKeyCAGRTTNNLXQGHR-UHFFFAOYSA-N
XLogP7.52
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.90
LogP ≤ 57.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N,N'-bis[(1S)-2-hydroxy-3-(3-methylphenyl)-2-[(3-methylphenyl)methyl]-1-naphthalen-1-ylpropyl]propanediamide
CID 66807861
3-benzamido-2-benzyl-2-hydroxy-3-phenylpropanoic acid
CID 70209365
N,N'-bis[(1S)-2-hydroxy-1-naphthalen-1-yl-3-naphthalen-2-yl-2-(naphthalen-2-ylmethyl)propyl]propanediamide
CID 87160860
N-(2,2-dimethyl-1-phenylpropyl)-2-(methylamino)acetamide
CID 43705369
N,N'-bis(2-benzyl-2-hydroxy-4,4-dimethyl-1-phenylpentan-3-yl)-2,2-dimethylpropanediamide
CID 23140904
N-(2,2-difluoro-1,2-diphenylethyl)propanamide
CID 134936951
3-amino-N-(2,2-dimethyl-1-phenylpropyl)butanamide
CID 60836669
1-N,1-N'-bis[(1S)-2-benzyl-2-hydroxy-1-naphthalen-1-yl-3-phenylpropyl]cyclobutane-1,1-dicarboxamide
CID 66807870
4-methyl-N-[(1S)-2,2,2-trifluoro-1-phenylethyl]pentanamide
CID 52652867
(2R)-2-phenyl-2-[(2-phenylacetyl)amino]acetic acid
CID 3049856
(2S)-2-amino-N-[(1S)-2-hydroxy-1,2,2-triphenylethyl]-3-phenylpropanamide
CID 122228093
2-(3-phenylpropylsulfonyl)-N-(2,2,2-trifluoro-1-phenylethyl)acetamide
CID 55794751

Frequently Asked Questions

What is the IUPAC name of N,N'-bis(2-benzyl-2-hydroxy-1,3-diphenylpropyl)propanediamide?
The IUPAC name of N,N'-bis(2-benzyl-2-hydroxy-1,3-diphenylpropyl)propanediamide (CID 23141086) is N,N'-bis(2-benzyl-2-hydroxy-1,3-diphenylpropyl)propanediamide.
What is the SMILES notation for N,N'-bis(2-benzyl-2-hydroxy-1,3-diphenylpropyl)propanediamide?
The canonical SMILES for N,N'-bis(2-benzyl-2-hydroxy-1,3-diphenylpropyl)propanediamide is O=C(CC(=O)NC(c1ccccc1)C(O)(Cc1ccccc1)Cc1ccccc1)NC(c1ccccc1)C(O)(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of N,N'-bis(2-benzyl-2-hydroxy-1,3-diphenylpropyl)propanediamide?
The InChIKey is CAGRTTNNLXQGHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H46N2O4/c50-42(48-44(40-27-15-5-16-28-40)46(52,32-36-19-7-1-8-20-36)33-37-21-9-2-10-22-37)31-43(51)49-45(41-29-17-6-18-30-41)47(53,34-38-23-11-3-12-24-38)35-39-25-13-4-14-26-39/h1-30,44-45,52-53H,31-35H2,(H,48,50)(H,49,51).
What are the key properties of N,N'-bis(2-benzyl-2-hydroxy-1,3-diphenylpropyl)propanediamide?
N,N'-bis(2-benzyl-2-hydroxy-1,3-diphenylpropyl)propanediamide has a molecular weight of 702.90 g/mol, XLogP of 7.52, 16 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(2-benzyl-2-hydroxy-1,3-diphenylpropyl)propanediamide is sourced from PubChem (CID 23141086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).