N,N'-bis(1-hydroxy-1,1,3-triphenylpropan-2-yl)propanediamide

C45H42N2O4 — CID 23140896

IUPACN,N'-bis(1-hydroxy-1,1,3-triphenylpropan-2-yl)propanediamide
SMILESO=C(CC(=O)NC(Cc1ccccc1)C(O)(c1ccccc1)c1ccccc1)NC(Cc1ccccc1)C(O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C45H42N2O4/c48-42(46-40(31-34-19-7-1-8-20-34)44(50,36-23-11-3-12-24-36)37-25-13-4-14-26-37)33-43(49)47-41(32-35-21-9-2-10-22-35)45(51,38-27-15-5-16-28-38)39-29-17-6-18-30-39/h1-30,40-41,50-51H,31-33H2,(H,46,48)(H,47,49)
InChIKeyFGFMDKSIEIXCEM-UHFFFAOYSA-N
MW674.84 g/mol
LogP6.70
Rot. Bonds14

About N,N'-bis(1-hydroxy-1,1,3-triphenylpropan-2-yl)propanediamide

N,N'-bis(1-hydroxy-1,1,3-triphenylpropan-2-yl)propanediamide (PubChem CID 23140896) has the molecular formula C45H42N2O4 and a molecular weight of 674.84 g/mol. Its IUPAC name is N,N'-bis(1-hydroxy-1,1,3-triphenylpropan-2-yl)propanediamide.

Molecular Properties

Compound NameN,N'-bis(1-hydroxy-1,1,3-triphenylpropan-2-yl)propanediamide
PubChem CID23140896
Molecular FormulaC45H42N2O4
Molecular Weight674.84 g/mol
Exact Mass674.31
IUPAC NameN,N'-bis(1-hydroxy-1,1,3-triphenylpropan-2-yl)propanediamide
SMILESO=C(CC(=O)NC(Cc1ccccc1)C(O)(c1ccccc1)c1ccccc1)NC(Cc1ccccc1)C(O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C45H42N2O4/c48-42(46-40(31-34-19-7-1-8-20-34)44(50,36-23-11-3-12-24-36)37-25-13-4-14-26-37)33-43(49)47-41(32-35-21-9-2-10-22-35)45(51,38-27-15-5-16-28-38)39-29-17-6-18-30-39/h1-30,40-41,50-51H,31-33H2,(H,46,48)(H,47,49)
InChIKeyFGFMDKSIEIXCEM-UHFFFAOYSA-N
XLogP6.70
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.84
LogP ≤ 56.70
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

2-[(2,2-diphenylacetyl)amino]-N-[4-[(2-hydroxy-2-phenylethyl)amino]-3,4-dioxo-1-phenylbutan-2-yl]-4-methylpentanamide
CID 44353631
N-(3,3-Diphenyl)propyl-2-hydroxy-2,2-diphenylacetamide
CID 44578576
(Piperidine-2,6-diyl)bis(diphenylmethanol)
CID 94054
1,1'-(Piperidine-2,6-diyl)bis(1,2-diphenylethan-1-ol)
CID 94055
(2S)-2-[[3-[[[(2S)-1-hydroxy-4-methyl-1,1-diphenylpentan-2-yl]amino]methyl]phenyl]methylamino]-4-methyl-1,1-diphenylpentan-1-ol
CID 21633277
N,N'-bis[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-2,2-dimethylpropanediamide
CID 135049328
1,1,6,6-tetraphenyl-2,4-hexadiyne-1,6-diol (3,7-Diazatricyclo(4.2.2.22,5)dodeca-9,11-diene-4,8-dione) clathrate
CID 139194841
N-(1-hydroxy-1,1,3-triphenylpropan-2-yl)acetamide
CID 155935876
(E)-11,11-difluoro-N-[(2S)-1-hydroxy-3-methyl-1,1-diphenylbutan-2-yl]octadec-3-enamide
CID 162563713
2-hydroxy-N-(2-hydroxy-2,2-diphenylethyl)-2,2-diphenylacetamide
CID 56694186
N,N'-bis[(1R)-2-hydroxy-1,2,2-triphenylethyl]propanediamide
CID 10865186
1-[4-[2-(1-adamantylamino)ethyl]cyclohexyl]-3-[(2S)-1-hydroxy-1,1-diphenylpropan-2-yl]urea
CID 11526599

Frequently Asked Questions

What is the IUPAC name of N,N'-bis(1-hydroxy-1,1,3-triphenylpropan-2-yl)propanediamide?
The IUPAC name of N,N'-bis(1-hydroxy-1,1,3-triphenylpropan-2-yl)propanediamide (CID 23140896) is N,N'-bis(1-hydroxy-1,1,3-triphenylpropan-2-yl)propanediamide.
What is the SMILES notation for N,N'-bis(1-hydroxy-1,1,3-triphenylpropan-2-yl)propanediamide?
The canonical SMILES for N,N'-bis(1-hydroxy-1,1,3-triphenylpropan-2-yl)propanediamide is O=C(CC(=O)NC(Cc1ccccc1)C(O)(c1ccccc1)c1ccccc1)NC(Cc1ccccc1)C(O)(c1ccccc1)c1ccccc1.
What is the InChIKey of N,N'-bis(1-hydroxy-1,1,3-triphenylpropan-2-yl)propanediamide?
The InChIKey is FGFMDKSIEIXCEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H42N2O4/c48-42(46-40(31-34-19-7-1-8-20-34)44(50,36-23-11-3-12-24-36)37-25-13-4-14-26-37)33-43(49)47-41(32-35-21-9-2-10-22-35)45(51,38-27-15-5-16-28-38)39-29-17-6-18-30-39/h1-30,40-41,50-51H,31-33H2,(H,46,48)(H,47,49).
What are the key properties of N,N'-bis(1-hydroxy-1,1,3-triphenylpropan-2-yl)propanediamide?
N,N'-bis(1-hydroxy-1,1,3-triphenylpropan-2-yl)propanediamide has a molecular weight of 674.84 g/mol, XLogP of 6.70, 14 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(1-hydroxy-1,1,3-triphenylpropan-2-yl)propanediamide is sourced from PubChem (CID 23140896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).