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

C39H46N2O4 — CID 23140893

IUPACN,N'-bis(1-hydroxy-3,3-dimethyl-1,1-diphenylbutan-2-yl)propanediamide
SMILESCC(C)(C)C(NC(=O)CC(=O)NC(C(C)(C)C)C(O)(c1ccccc1)c1ccccc1)C(O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C39H46N2O4/c1-36(2,3)34(38(44,28-19-11-7-12-20-28)29-21-13-8-14-22-29)40-32(42)27-33(43)41-35(37(4,5)6)39(45,30-23-15-9-16-24-30)31-25-17-10-18-26-31/h7-26,34-35,44-45H,27H2,1-6H3,(H,40,42)(H,41,43)
InChIKeyBTLIOBXKWGKTPM-UHFFFAOYSA-N
MW606.81 g/mol
LogP6.31
Rot. Bonds10

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

N,N'-bis(1-hydroxy-3,3-dimethyl-1,1-diphenylbutan-2-yl)propanediamide (PubChem CID 23140893) has the molecular formula C39H46N2O4 and a molecular weight of 606.81 g/mol. Its IUPAC name is N,N'-bis(1-hydroxy-3,3-dimethyl-1,1-diphenylbutan-2-yl)propanediamide.

Molecular Properties

Compound NameN,N'-bis(1-hydroxy-3,3-dimethyl-1,1-diphenylbutan-2-yl)propanediamide
PubChem CID23140893
Molecular FormulaC39H46N2O4
Molecular Weight606.81 g/mol
Exact Mass606.35
IUPAC NameN,N'-bis(1-hydroxy-3,3-dimethyl-1,1-diphenylbutan-2-yl)propanediamide
SMILESCC(C)(C)C(NC(=O)CC(=O)NC(C(C)(C)C)C(O)(c1ccccc1)c1ccccc1)C(O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C39H46N2O4/c1-36(2,3)34(38(44,28-19-11-7-12-20-28)29-21-13-8-14-22-29)40-32(42)27-33(43)41-35(37(4,5)6)39(45,30-23-15-9-16-24-30)31-25-17-10-18-26-31/h7-26,34-35,44-45H,27H2,1-6H3,(H,40,42)(H,41,43)
InChIKeyBTLIOBXKWGKTPM-UHFFFAOYSA-N
XLogP6.31
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.81
LogP ≤ 56.31
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
1,1'-(Piperidine-2,6-diyl)bis(1,2-diphenylethan-1-ol)
CID 94055
(2S)-2-amino-N-[(2S)-1-hydroxy-3-methyl-1,1-diphenylbutan-2-yl]-4-methylpentanamide
CID 24970715
(2S)-2-amino-N-[(2S)-1-hydroxy-4-methyl-1,1-diphenylpentan-2-yl]-4-methylpentanamide
CID 25265839
N,N'-bis[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-2,2-dimethylpropanediamide
CID 135049328
bis(N-[(1S,2S)-2-hydroxy-3,3-dimethyl-2-(4-methylphenyl)cyclobutyl]acetamide);hydrate
CID 139183744
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
N-[3-[[2-(4-fluorophenyl)-2-hydroxypropyl]amino]-3-oxopropyl]-2,2-dimethylpropanamide
CID 109875989
(E)-11,11-difluoro-N-[(2S)-1-hydroxy-3-methyl-1,1-diphenylbutan-2-yl]octadec-3-enamide
CID 162563713
2-Hydroxy-N-(1-methyl-2-phenyl-ethyl)-2,2-diphenyl-acetamide
CID 602994
N,N'-bis[(2S)-1-hydroxy-3,3-diphenylbutan-2-yl]-2,2-bis(2-methylpropyl)propanediamide
CID 10416959

Frequently Asked Questions

What is the IUPAC name of N,N'-bis(1-hydroxy-3,3-dimethyl-1,1-diphenylbutan-2-yl)propanediamide?
The IUPAC name of N,N'-bis(1-hydroxy-3,3-dimethyl-1,1-diphenylbutan-2-yl)propanediamide (CID 23140893) is N,N'-bis(1-hydroxy-3,3-dimethyl-1,1-diphenylbutan-2-yl)propanediamide.
What is the SMILES notation for N,N'-bis(1-hydroxy-3,3-dimethyl-1,1-diphenylbutan-2-yl)propanediamide?
The canonical SMILES for N,N'-bis(1-hydroxy-3,3-dimethyl-1,1-diphenylbutan-2-yl)propanediamide is CC(C)(C)C(NC(=O)CC(=O)NC(C(C)(C)C)C(O)(c1ccccc1)c1ccccc1)C(O)(c1ccccc1)c1ccccc1.
What is the InChIKey of N,N'-bis(1-hydroxy-3,3-dimethyl-1,1-diphenylbutan-2-yl)propanediamide?
The InChIKey is BTLIOBXKWGKTPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46N2O4/c1-36(2,3)34(38(44,28-19-11-7-12-20-28)29-21-13-8-14-22-29)40-32(42)27-33(43)41-35(37(4,5)6)39(45,30-23-15-9-16-24-30)31-25-17-10-18-26-31/h7-26,34-35,44-45H,27H2,1-6H3,(H,40,42)(H,41,43).
What are the key properties of N,N'-bis(1-hydroxy-3,3-dimethyl-1,1-diphenylbutan-2-yl)propanediamide?
N,N'-bis(1-hydroxy-3,3-dimethyl-1,1-diphenylbutan-2-yl)propanediamide has a molecular weight of 606.81 g/mol, XLogP of 6.31, 10 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-3,3-dimethyl-1,1-diphenylbutan-2-yl)propanediamide is sourced from PubChem (CID 23140893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).