2,2-diethyl-N,N'-bis[(1S)-2-hydroxy-2,2-bis(4-methylphenyl)-1-naphthalen-1-ylethyl]propanediamide

C59H58N2O4 — CID 66807835

IUPAC2,2-diethyl-N,N'-bis[(1S)-2-hydroxy-2,2-bis(4-methylphenyl)-1-naphthalen-1-ylethyl]propanediamide
SMILESCCC(CC)(C(=O)N[C@@H](c1cccc2ccccc12)C(O)(c1ccc(C)cc1)c1ccc(C)cc1)C(=O)N[C@@H](c1cccc2ccccc12)C(O)(c1ccc(C)cc1)c1ccc(C)cc1
InChIInChI=1S/C59H58N2O4/c1-7-57(8-2,55(62)60-53(51-21-13-17-43-15-9-11-19-49(43)51)58(64,45-31-23-39(3)24-32-45)46-33-25-40(4)26-34-46)56(63)61-54(52-22-14-18-44-16-10-12-20-50(44)52)59(65,47-35-27-41(5)28-36-47)48-37-29-42(6)30-38-48/h9-38,53-54,64-65H,7-8H2,1-6H3,(H,60,62)(H,61,63)/t53-,54-/m0/s1
InChIKeyWWAMCMRNYQXMKC-PJYGOTMFSA-N
MW859.12 g/mol
LogP11.92
Rot. Bonds14

About 2,2-diethyl-N,N'-bis[(1S)-2-hydroxy-2,2-bis(4-methylphenyl)-1-naphthalen-1-ylethyl]propanediamide

2,2-diethyl-N,N'-bis[(1S)-2-hydroxy-2,2-bis(4-methylphenyl)-1-naphthalen-1-ylethyl]propanediamide (PubChem CID 66807835) has the molecular formula C59H58N2O4 and a molecular weight of 859.12 g/mol. Its IUPAC name is 2,2-diethyl-N,N'-bis[(1S)-2-hydroxy-2,2-bis(4-methylphenyl)-1-naphthalen-1-ylethyl]propanediamide.

Molecular Properties

Compound Name2,2-diethyl-N,N'-bis[(1S)-2-hydroxy-2,2-bis(4-methylphenyl)-1-naphthalen-1-ylethyl]propanediamide
PubChem CID66807835
Molecular FormulaC59H58N2O4
Molecular Weight859.12 g/mol
Exact Mass858.44
IUPAC Name2,2-diethyl-N,N'-bis[(1S)-2-hydroxy-2,2-bis(4-methylphenyl)-1-naphthalen-1-ylethyl]propanediamide
SMILESCCC(CC)(C(=O)N[C@@H](c1cccc2ccccc12)C(O)(c1ccc(C)cc1)c1ccc(C)cc1)C(=O)N[C@@H](c1cccc2ccccc12)C(O)(c1ccc(C)cc1)c1ccc(C)cc1
InChIInChI=1S/C59H58N2O4/c1-7-57(8-2,55(62)60-53(51-21-13-17-43-15-9-11-19-49(43)51)58(64,45-31-23-39(3)24-32-45)46-33-25-40(4)26-34-46)56(63)61-54(52-22-14-18-44-16-10-12-20-50(44)52)59(65,47-35-27-41(5)28-36-47)48-37-29-42(6)30-38-48/h9-38,53-54,64-65H,7-8H2,1-6H3,(H,60,62)(H,61,63)/t53-,54-/m0/s1
InChIKeyWWAMCMRNYQXMKC-PJYGOTMFSA-N
XLogP11.92
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500859.12
LogP ≤ 511.92
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(2-hydroxy-1-naphthalen-1-yl-2,2-diphenylethyl)-2,2-dimethylpropanediamide
CID 23140906
2,2-diethyl-N,N'-bis[(1S)-2-hydroxy-1-naphthalen-1-yl-3-naphthalen-2-yl-2-(naphthalen-2-ylmethyl)propyl]propanediamide
CID 87160809
N,N'-bis[(1R)-2-hydroxy-1-naphthalen-1-yl-2,2-diphenylethyl]propanediamide
CID 69009990
N,N'-bis[2-hydroxy-2,2-bis(4-methoxyphenyl)-1-naphthalen-1-ylethyl]propanediamide
CID 23140891
N,N'-bis(2-hydroxy-2-methyl-1-naphthalen-1-ylpropyl)-2,2-dimethylpropanediamide
CID 23140848
1-N',1-N'-bis[(1S)-2-hydroxy-2,2-bis(4-methylphenyl)-1-naphthalen-1-ylethyl]cyclopropane-1,1-dicarboxamide
CID 66807744
1-N,1-N'-bis[(1S)-2-hydroxy-3-(4-methylphenyl)-2-[(4-methylphenyl)methyl]-1-naphthalen-1-ylpropyl]cyclohexane-1,1-dicarboxamide
CID 87160823
N,N'-bis[(1S)-2-hydroxy-3-(3-methylphenyl)-2-[(3-methylphenyl)methyl]-1-naphthalen-1-ylpropyl]propanediamide
CID 66807861
N-[(2S)-2-cyano-1-naphthalen-1-yl-2-phenylbutyl]benzamide
CID 44890546
N,N'-bis(2-benzyl-2-hydroxy-3-naphthalen-1-yl-3-phenylpropyl)-2,2-diethylpropanediamide
CID 66808030
(2R)-N-[(1R)-2,2-dimethyl-1-naphthalen-1-ylpropyl]-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide
CID 101097136
2-amino-2-ethyl-N-(1-naphthalen-1-ylethyl)butanamide
CID 79815235

Frequently Asked Questions

What is the IUPAC name of 2,2-diethyl-N,N'-bis[(1S)-2-hydroxy-2,2-bis(4-methylphenyl)-1-naphthalen-1-ylethyl]propanediamide?
The IUPAC name of 2,2-diethyl-N,N'-bis[(1S)-2-hydroxy-2,2-bis(4-methylphenyl)-1-naphthalen-1-ylethyl]propanediamide (CID 66807835) is 2,2-diethyl-N,N'-bis[(1S)-2-hydroxy-2,2-bis(4-methylphenyl)-1-naphthalen-1-ylethyl]propanediamide.
What is the SMILES notation for 2,2-diethyl-N,N'-bis[(1S)-2-hydroxy-2,2-bis(4-methylphenyl)-1-naphthalen-1-ylethyl]propanediamide?
The canonical SMILES for 2,2-diethyl-N,N'-bis[(1S)-2-hydroxy-2,2-bis(4-methylphenyl)-1-naphthalen-1-ylethyl]propanediamide is CCC(CC)(C(=O)N[C@@H](c1cccc2ccccc12)C(O)(c1ccc(C)cc1)c1ccc(C)cc1)C(=O)N[C@@H](c1cccc2ccccc12)C(O)(c1ccc(C)cc1)c1ccc(C)cc1.
What is the InChIKey of 2,2-diethyl-N,N'-bis[(1S)-2-hydroxy-2,2-bis(4-methylphenyl)-1-naphthalen-1-ylethyl]propanediamide?
The InChIKey is WWAMCMRNYQXMKC-PJYGOTMFSA-N. The full InChI is InChI=1S/C59H58N2O4/c1-7-57(8-2,55(62)60-53(51-21-13-17-43-15-9-11-19-49(43)51)58(64,45-31-23-39(3)24-32-45)46-33-25-40(4)26-34-46)56(63)61-54(52-22-14-18-44-16-10-12-20-50(44)52)59(65,47-35-27-41(5)28-36-47)48-37-29-42(6)30-38-48/h9-38,53-54,64-65H,7-8H2,1-6H3,(H,60,62)(H,61,63)/t53-,54-/m0/s1.
What are the key properties of 2,2-diethyl-N,N'-bis[(1S)-2-hydroxy-2,2-bis(4-methylphenyl)-1-naphthalen-1-ylethyl]propanediamide?
2,2-diethyl-N,N'-bis[(1S)-2-hydroxy-2,2-bis(4-methylphenyl)-1-naphthalen-1-ylethyl]propanediamide has a molecular weight of 859.12 g/mol, XLogP of 11.92, 14 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethyl-N,N'-bis[(1S)-2-hydroxy-2,2-bis(4-methylphenyl)-1-naphthalen-1-ylethyl]propanediamide is sourced from PubChem (CID 66807835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).