(3R,4R)-N,N,N',N'-tetrabenzyl-3,4-dimethylhexanediamide

C36H40N2O2 — CID 100939572

IUPAC(3R,4R)-N,N,N',N'-tetrabenzyl-3,4-dimethylhexanediamide
SMILESC[C@H](CC(=O)N(Cc1ccccc1)Cc1ccccc1)[C@H](C)CC(=O)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C36H40N2O2/c1-29(23-35(39)37(25-31-15-7-3-8-16-31)26-32-17-9-4-10-18-32)30(2)24-36(40)38(27-33-19-11-5-12-20-33)28-34-21-13-6-14-22-34/h3-22,29-30H,23-28H2,1-2H3/t29-,30-/m1/s1
InChIKeyXZICMCMRHVSUNR-LOYHVIPDSA-N
MW532.73 g/mol
LogP7.50
Rot. Bonds13

About (3R,4R)-N,N,N',N'-tetrabenzyl-3,4-dimethylhexanediamide

(3R,4R)-N,N,N',N'-tetrabenzyl-3,4-dimethylhexanediamide (PubChem CID 100939572) has the molecular formula C36H40N2O2 and a molecular weight of 532.73 g/mol. Its IUPAC name is (3R,4R)-N,N,N',N'-tetrabenzyl-3,4-dimethylhexanediamide.

Molecular Properties

Compound Name(3R,4R)-N,N,N',N'-tetrabenzyl-3,4-dimethylhexanediamide
PubChem CID100939572
Molecular FormulaC36H40N2O2
Molecular Weight532.73 g/mol
Exact Mass532.31
IUPAC Name(3R,4R)-N,N,N',N'-tetrabenzyl-3,4-dimethylhexanediamide
SMILESC[C@H](CC(=O)N(Cc1ccccc1)Cc1ccccc1)[C@H](C)CC(=O)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C36H40N2O2/c1-29(23-35(39)37(25-31-15-7-3-8-16-31)26-32-17-9-4-10-18-32)30(2)24-36(40)38(27-33-19-11-5-12-20-33)28-34-21-13-6-14-22-34/h3-22,29-30H,23-28H2,1-2H3/t29-,30-/m1/s1
InChIKeyXZICMCMRHVSUNR-LOYHVIPDSA-N
XLogP7.50
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.73
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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3-amino-N-benzyl-N-(2-phenylethyl)butanamide
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3-amino-N-benzyl-N-(2,2-dimethylpropyl)butanamide
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3-amino-N-benzyl-N-propylbutanamide;hydrochloride
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CID 11107897
4-amino-N-benzyl-N-(2-hydroxyethyl)-3-methylbutanamide
CID 81086515
ethyl 2-[3-aminobutanoyl(benzyl)amino]acetate
CID 120873605
1,1-dibenzyl-3-propan-2-ylurea
CID 23988482
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CID 108523671
4-amino-N-benzyl-3-methyl-N-(2,2,2-trifluoroethyl)butanamide
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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-N,N,N',N'-tetrabenzyl-3,4-dimethylhexanediamide?
The IUPAC name of (3R,4R)-N,N,N',N'-tetrabenzyl-3,4-dimethylhexanediamide (CID 100939572) is (3R,4R)-N,N,N',N'-tetrabenzyl-3,4-dimethylhexanediamide.
What is the SMILES notation for (3R,4R)-N,N,N',N'-tetrabenzyl-3,4-dimethylhexanediamide?
The canonical SMILES for (3R,4R)-N,N,N',N'-tetrabenzyl-3,4-dimethylhexanediamide is C[C@H](CC(=O)N(Cc1ccccc1)Cc1ccccc1)[C@H](C)CC(=O)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (3R,4R)-N,N,N',N'-tetrabenzyl-3,4-dimethylhexanediamide?
The InChIKey is XZICMCMRHVSUNR-LOYHVIPDSA-N. The full InChI is InChI=1S/C36H40N2O2/c1-29(23-35(39)37(25-31-15-7-3-8-16-31)26-32-17-9-4-10-18-32)30(2)24-36(40)38(27-33-19-11-5-12-20-33)28-34-21-13-6-14-22-34/h3-22,29-30H,23-28H2,1-2H3/t29-,30-/m1/s1.
What are the key properties of (3R,4R)-N,N,N',N'-tetrabenzyl-3,4-dimethylhexanediamide?
(3R,4R)-N,N,N',N'-tetrabenzyl-3,4-dimethylhexanediamide has a molecular weight of 532.73 g/mol, XLogP of 7.50, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-N,N,N',N'-tetrabenzyl-3,4-dimethylhexanediamide is sourced from PubChem (CID 100939572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).