(4S,5R)-4-(dibenzylamino)icosan-5-ol

C34H55NO — CID 58743391

IUPAC(4S,5R)-4-(dibenzylamino)icosan-5-ol
SMILESCCCCCCCCCCCCCCC[C@@H](O)[C@H](CCC)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C34H55NO/c1-3-5-6-7-8-9-10-11-12-13-14-15-22-28-34(36)33(23-4-2)35(29-31-24-18-16-19-25-31)30-32-26-20-17-21-27-32/h16-21,24-27,33-34,36H,3-15,22-23,28-30H2,1-2H3/t33-,34+/m0/s1
InChIKeyMJRCXRGIFFFXRP-SZAHLOSFSA-N
MW493.82 g/mol
LogP9.70
Rot. Bonds22

About (4S,5R)-4-(dibenzylamino)icosan-5-ol

(4S,5R)-4-(dibenzylamino)icosan-5-ol (PubChem CID 58743391) has the molecular formula C34H55NO and a molecular weight of 493.82 g/mol. Its IUPAC name is (4S,5R)-4-(dibenzylamino)icosan-5-ol.

Molecular Properties

Compound Name(4S,5R)-4-(dibenzylamino)icosan-5-ol
PubChem CID58743391
Molecular FormulaC34H55NO
Molecular Weight493.82 g/mol
Exact Mass493.43
IUPAC Name(4S,5R)-4-(dibenzylamino)icosan-5-ol
SMILESCCCCCCCCCCCCCCC[C@@H](O)[C@H](CCC)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C34H55NO/c1-3-5-6-7-8-9-10-11-12-13-14-15-22-28-34(36)33(23-4-2)35(29-31-24-18-16-19-25-31)30-32-26-20-17-21-27-32/h16-21,24-27,33-34,36H,3-15,22-23,28-30H2,1-2H3/t33-,34+/m0/s1
InChIKeyMJRCXRGIFFFXRP-SZAHLOSFSA-N
XLogP9.70
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.82
LogP ≤ 59.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (4S,5R)-4-(dibenzylamino)icosan-5-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,3S,5R)-2-(dibenzylamino)octadecane-3,5-diol
CID 102452304
(2R,3S)-2-(dibenzylamino)-3-hydroxyheptanenitrile
CID 10860250
benzyl (2R,3S)-3-hydroxy-2-methylundecanoate
CID 101265644
N,N-dibenzyl-2-methyl-1-phenylhexan-3-amine
CID 142069158
1-phenylmethoxydecan-1-ol
CID 152749890
methyl (2S,4S,5S)-2-benzyl-5-(dibenzylamino)-4-hydroxyoctanoate
CID 10790107
(2R,3S)-3-(dibenzylamino)-1-pentylsulfanyl-4-phenylbutan-2-ol
CID 102512935
N-benzyl-N-pentadecan-2-ylpentadecan-2-amine
CID 90045050
(2R,3R)-2-(dibenzylamino)-1-phenylpentan-3-ol
CID 58894379
(2S,3R)-2-amino-1-phenyloctadecan-3-ol
CID 118735812
2-methyl-1-phenyltetradecan-3-ol;hydrate
CID 173347610
(2S)-2-phenylmethoxyhenicosane-1,3-diol
CID 70526440

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-(dibenzylamino)icosan-5-ol?
The IUPAC name of (4S,5R)-4-(dibenzylamino)icosan-5-ol (CID 58743391) is (4S,5R)-4-(dibenzylamino)icosan-5-ol.
What is the SMILES notation for (4S,5R)-4-(dibenzylamino)icosan-5-ol?
The canonical SMILES for (4S,5R)-4-(dibenzylamino)icosan-5-ol is CCCCCCCCCCCCCCC[C@@H](O)[C@H](CCC)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (4S,5R)-4-(dibenzylamino)icosan-5-ol?
The InChIKey is MJRCXRGIFFFXRP-SZAHLOSFSA-N. The full InChI is InChI=1S/C34H55NO/c1-3-5-6-7-8-9-10-11-12-13-14-15-22-28-34(36)33(23-4-2)35(29-31-24-18-16-19-25-31)30-32-26-20-17-21-27-32/h16-21,24-27,33-34,36H,3-15,22-23,28-30H2,1-2H3/t33-,34+/m0/s1.
What are the key properties of (4S,5R)-4-(dibenzylamino)icosan-5-ol?
(4S,5R)-4-(dibenzylamino)icosan-5-ol has a molecular weight of 493.82 g/mol, XLogP of 9.70, 22 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-(dibenzylamino)icosan-5-ol is sourced from PubChem (CID 58743391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).