N,N'-bis[1-hydroxy-3-methyl-1,1-bis(4-methylphenyl)butan-2-yl]propanediamide

C41H50N2O4 — CID 23140858

IUPACN,N'-bis[1-hydroxy-3-methyl-1,1-bis(4-methylphenyl)butan-2-yl]propanediamide
SMILESCc1ccc(C(O)(c2ccc(C)cc2)C(NC(=O)CC(=O)NC(C(C)C)C(O)(c2ccc(C)cc2)c2ccc(C)cc2)C(C)C)cc1
InChIInChI=1S/C41H50N2O4/c1-26(2)38(40(46,32-17-9-28(5)10-18-32)33-19-11-29(6)12-20-33)42-36(44)25-37(45)43-39(27(3)4)41(47,34-21-13-30(7)14-22-34)35-23-15-31(8)16-24-35/h9-24,26-27,38-39,46-47H,25H2,1-8H3,(H,42,44)(H,43,45)
InChIKeyKUBKAUXGZLUWJG-UHFFFAOYSA-N
MW634.86 g/mol
LogP6.76
Rot. Bonds12

About N,N'-bis[1-hydroxy-3-methyl-1,1-bis(4-methylphenyl)butan-2-yl]propanediamide

N,N'-bis[1-hydroxy-3-methyl-1,1-bis(4-methylphenyl)butan-2-yl]propanediamide (PubChem CID 23140858) has the molecular formula C41H50N2O4 and a molecular weight of 634.86 g/mol. Its IUPAC name is N,N'-bis[1-hydroxy-3-methyl-1,1-bis(4-methylphenyl)butan-2-yl]propanediamide.

Molecular Properties

Compound NameN,N'-bis[1-hydroxy-3-methyl-1,1-bis(4-methylphenyl)butan-2-yl]propanediamide
PubChem CID23140858
Molecular FormulaC41H50N2O4
Molecular Weight634.86 g/mol
Exact Mass634.38
IUPAC NameN,N'-bis[1-hydroxy-3-methyl-1,1-bis(4-methylphenyl)butan-2-yl]propanediamide
SMILESCc1ccc(C(O)(c2ccc(C)cc2)C(NC(=O)CC(=O)NC(C(C)C)C(O)(c2ccc(C)cc2)c2ccc(C)cc2)C(C)C)cc1
InChIInChI=1S/C41H50N2O4/c1-26(2)38(40(46,32-17-9-28(5)10-18-32)33-19-11-29(6)12-20-33)42-36(44)25-37(45)43-39(27(3)4)41(47,34-21-13-30(7)14-22-34)35-23-15-31(8)16-24-35/h9-24,26-27,38-39,46-47H,25H2,1-8H3,(H,42,44)(H,43,45)
InChIKeyKUBKAUXGZLUWJG-UHFFFAOYSA-N
XLogP6.76
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.86
LogP ≤ 56.76
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
N1-(2-([1,1'-biphenyl]-4-yl)-2-hydroxypropyl)-N2-(2-(cyclohex-1-en-1-yl)ethyl)oxalamide
CID 71781851
(4-phenylphenyl)methyl N-[(1S)-1-[[(1S,2R)-1-benzyl-3-[[(2R,3S)-3-(tert-butoxycarbonylamino)-2-hydroxy-4-phenyl-butyl]amino]-2-hydroxy-propyl]carbamoyl]-2-methyl-propyl]carbamate
CID 481828
N-cyclohexyl-2-hydroxy-3-phenyl-2-p-tolylpropanamide
CID 14897688
(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
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
(E)-11,11-difluoro-N-[(2S)-1-hydroxy-3-methyl-1,1-diphenylbutan-2-yl]octadec-3-enamide
CID 162563713
N-[2-hydroxy-2,2-bis(4-methylphenyl)ethyl]acetamide
CID 5345293
N1-(2-([1,1'-biphenyl]-4-yl)-2-hydroxypropyl)-N2-isopropyloxalamide
CID 71781845

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[1-hydroxy-3-methyl-1,1-bis(4-methylphenyl)butan-2-yl]propanediamide?
The IUPAC name of N,N'-bis[1-hydroxy-3-methyl-1,1-bis(4-methylphenyl)butan-2-yl]propanediamide (CID 23140858) is N,N'-bis[1-hydroxy-3-methyl-1,1-bis(4-methylphenyl)butan-2-yl]propanediamide.
What is the SMILES notation for N,N'-bis[1-hydroxy-3-methyl-1,1-bis(4-methylphenyl)butan-2-yl]propanediamide?
The canonical SMILES for N,N'-bis[1-hydroxy-3-methyl-1,1-bis(4-methylphenyl)butan-2-yl]propanediamide is Cc1ccc(C(O)(c2ccc(C)cc2)C(NC(=O)CC(=O)NC(C(C)C)C(O)(c2ccc(C)cc2)c2ccc(C)cc2)C(C)C)cc1.
What is the InChIKey of N,N'-bis[1-hydroxy-3-methyl-1,1-bis(4-methylphenyl)butan-2-yl]propanediamide?
The InChIKey is KUBKAUXGZLUWJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H50N2O4/c1-26(2)38(40(46,32-17-9-28(5)10-18-32)33-19-11-29(6)12-20-33)42-36(44)25-37(45)43-39(27(3)4)41(47,34-21-13-30(7)14-22-34)35-23-15-31(8)16-24-35/h9-24,26-27,38-39,46-47H,25H2,1-8H3,(H,42,44)(H,43,45).
What are the key properties of N,N'-bis[1-hydroxy-3-methyl-1,1-bis(4-methylphenyl)butan-2-yl]propanediamide?
N,N'-bis[1-hydroxy-3-methyl-1,1-bis(4-methylphenyl)butan-2-yl]propanediamide has a molecular weight of 634.86 g/mol, XLogP of 6.76, 12 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-methyl-1,1-bis(4-methylphenyl)butan-2-yl]propanediamide is sourced from PubChem (CID 23140858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).