(3S,4R,5S)-3-(dibenzylamino)-6,6-dimethylheptane-1,4,5-triol

C23H33NO3 — CID 100917202

IUPAC(3S,4R,5S)-3-(dibenzylamino)-6,6-dimethylheptane-1,4,5-triol
SMILESCC(C)(C)[C@H](O)[C@H](O)[C@H](CCO)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C23H33NO3/c1-23(2,3)22(27)21(26)20(14-15-25)24(16-18-10-6-4-7-11-18)17-19-12-8-5-9-13-19/h4-13,20-22,25-27H,14-17H2,1-3H3/t20-,21+,22+/m0/s1
InChIKeyUMHHEHLSDHVWCZ-BHDDXSALSA-N
MW371.52 g/mol
LogP3.21
Rot. Bonds9

About (3S,4R,5S)-3-(dibenzylamino)-6,6-dimethylheptane-1,4,5-triol

(3S,4R,5S)-3-(dibenzylamino)-6,6-dimethylheptane-1,4,5-triol (PubChem CID 100917202) has the molecular formula C23H33NO3 and a molecular weight of 371.52 g/mol. Its IUPAC name is (3S,4R,5S)-3-(dibenzylamino)-6,6-dimethylheptane-1,4,5-triol.

Molecular Properties

Compound Name(3S,4R,5S)-3-(dibenzylamino)-6,6-dimethylheptane-1,4,5-triol
PubChem CID100917202
Molecular FormulaC23H33NO3
Molecular Weight371.52 g/mol
Exact Mass371.25
IUPAC Name(3S,4R,5S)-3-(dibenzylamino)-6,6-dimethylheptane-1,4,5-triol
SMILESCC(C)(C)[C@H](O)[C@H](O)[C@H](CCO)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C23H33NO3/c1-23(2,3)22(27)21(26)20(14-15-25)24(16-18-10-6-4-7-11-18)17-19-12-8-5-9-13-19/h4-13,20-22,25-27H,14-17H2,1-3H3/t20-,21+,22+/m0/s1
InChIKeyUMHHEHLSDHVWCZ-BHDDXSALSA-N
XLogP3.21
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.52
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(dibenzylamino)butane-1,4-diol
CID 122547944
3-[benzyl(ethyl)amino]butan-1-ol
CID 134382987
(3S,4R)-4-(dibenzylamino)-2,2-dimethyl-6-trimethylsilylhex-5-yn-3-ol
CID 101257956
(2R,3S)-3-(dibenzylamino)-4-phenylbutane-1,2-diol
CID 11142964
(2R,3R)-2-(dibenzylamino)-1-phenylpentan-3-ol
CID 58894379
(1R,2S)-1-(dibenzylamino)-3-methyl-1-phenylbutane-2,3-diol
CID 50901274
(3R)-3-(dibenzylamino)-5-hydroxypentanenitrile
CID 10469724
[(1S,2S)-2-(dibenzylamino)-1-hydroxy-3,3-dimethylbutyl]-ethoxy-oxophosphanium
CID 177447671
3-(benzylamino)-4,4-dimethylpentan-1-ol
CID 103949930
(3R,4S)-1-amino-4-(dibenzylamino)-2,2-dimethylpentan-3-ol
CID 10687602
(1S,2S)-2-(dibenzylamino)-1-phenylpropan-1-ol
CID 11484349
3-[benzyl-(1-hydroxy-3-methylbutan-2-yl)amino]propanoic acid
CID 119146511

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5S)-3-(dibenzylamino)-6,6-dimethylheptane-1,4,5-triol?
The IUPAC name of (3S,4R,5S)-3-(dibenzylamino)-6,6-dimethylheptane-1,4,5-triol (CID 100917202) is (3S,4R,5S)-3-(dibenzylamino)-6,6-dimethylheptane-1,4,5-triol.
What is the SMILES notation for (3S,4R,5S)-3-(dibenzylamino)-6,6-dimethylheptane-1,4,5-triol?
The canonical SMILES for (3S,4R,5S)-3-(dibenzylamino)-6,6-dimethylheptane-1,4,5-triol is CC(C)(C)[C@H](O)[C@H](O)[C@H](CCO)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (3S,4R,5S)-3-(dibenzylamino)-6,6-dimethylheptane-1,4,5-triol?
The InChIKey is UMHHEHLSDHVWCZ-BHDDXSALSA-N. The full InChI is InChI=1S/C23H33NO3/c1-23(2,3)22(27)21(26)20(14-15-25)24(16-18-10-6-4-7-11-18)17-19-12-8-5-9-13-19/h4-13,20-22,25-27H,14-17H2,1-3H3/t20-,21+,22+/m0/s1.
What are the key properties of (3S,4R,5S)-3-(dibenzylamino)-6,6-dimethylheptane-1,4,5-triol?
(3S,4R,5S)-3-(dibenzylamino)-6,6-dimethylheptane-1,4,5-triol has a molecular weight of 371.52 g/mol, XLogP of 3.21, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5S)-3-(dibenzylamino)-6,6-dimethylheptane-1,4,5-triol is sourced from PubChem (CID 100917202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).