(1S)-N,N-dibenzyl-1-[(2R,5R)-5-[(1S)-1-(dibenzylamino)-2-phenylethyl]-1,4-dioxan-2-yl]-2-phenylethanamine

C48H50N2O2 — CID 24824550

IUPAC(1S)-N,N-dibenzyl-1-[(2R,5R)-5-[(1S)-1-(dibenzylamino)-2-phenylethyl]-1,4-dioxan-2-yl]-2-phenylethanamine
SMILESc1ccc(C[C@@H]([C@@H]2CO[C@H]([C@H](Cc3ccccc3)N(Cc3ccccc3)Cc3ccccc3)CO2)N(Cc2ccccc2)Cc2ccccc2)cc1
InChIInChI=1S/C48H50N2O2/c1-7-19-39(20-8-1)31-45(49(33-41-23-11-3-12-24-41)34-42-25-13-4-14-26-42)47-37-52-48(38-51-47)46(32-40-21-9-2-10-22-40)50(35-43-27-15-5-16-28-43)36-44-29-17-6-18-30-44/h1-30,45-48H,31-38H2/t45-,46-,47-,48-/m0/s1
InChIKeyWAJLSLAOUZTLHJ-KVXOYYPDSA-N
MW686.94 g/mol
LogP9.40
Rot. Bonds16

About (1S)-N,N-dibenzyl-1-[(2R,5R)-5-[(1S)-1-(dibenzylamino)-2-phenylethyl]-1,4-dioxan-2-yl]-2-phenylethanamine

(1S)-N,N-dibenzyl-1-[(2R,5R)-5-[(1S)-1-(dibenzylamino)-2-phenylethyl]-1,4-dioxan-2-yl]-2-phenylethanamine (PubChem CID 24824550) has the molecular formula C48H50N2O2 and a molecular weight of 686.94 g/mol. Its IUPAC name is (1S)-N,N-dibenzyl-1-[(2R,5R)-5-[(1S)-1-(dibenzylamino)-2-phenylethyl]-1,4-dioxan-2-yl]-2-phenylethanamine.

Molecular Properties

Compound Name(1S)-N,N-dibenzyl-1-[(2R,5R)-5-[(1S)-1-(dibenzylamino)-2-phenylethyl]-1,4-dioxan-2-yl]-2-phenylethanamine
PubChem CID24824550
Molecular FormulaC48H50N2O2
Molecular Weight686.94 g/mol
Exact Mass686.39
IUPAC Name(1S)-N,N-dibenzyl-1-[(2R,5R)-5-[(1S)-1-(dibenzylamino)-2-phenylethyl]-1,4-dioxan-2-yl]-2-phenylethanamine
SMILESc1ccc(C[C@@H]([C@@H]2CO[C@H]([C@H](Cc3ccccc3)N(Cc3ccccc3)Cc3ccccc3)CO2)N(Cc2ccccc2)Cc2ccccc2)cc1
InChIInChI=1S/C48H50N2O2/c1-7-19-39(20-8-1)31-45(49(33-41-23-11-3-12-24-41)34-42-25-13-4-14-26-42)47-37-52-48(38-51-47)46(32-40-21-9-2-10-22-40)50(35-43-27-15-5-16-28-43)36-44-29-17-6-18-30-44/h1-30,45-48H,31-38H2/t45-,46-,47-,48-/m0/s1
InChIKeyWAJLSLAOUZTLHJ-KVXOYYPDSA-N
XLogP9.40
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.94
LogP ≤ 59.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S)-N,N-dibenzyl-1-[(2R,5R)-5-[(1S)-1-(dibenzylamino)-2-phenylethyl]-1,4-dioxan-2-yl]-2-phenylethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-N,N-dibenzyl-1-[(2R,5R)-5-[(1S)-1-(dibenzylamino)-2-phenylethyl]-1,4-dioxan-2-yl]-2-phenylethanamine?
The IUPAC name of (1S)-N,N-dibenzyl-1-[(2R,5R)-5-[(1S)-1-(dibenzylamino)-2-phenylethyl]-1,4-dioxan-2-yl]-2-phenylethanamine (CID 24824550) is (1S)-N,N-dibenzyl-1-[(2R,5R)-5-[(1S)-1-(dibenzylamino)-2-phenylethyl]-1,4-dioxan-2-yl]-2-phenylethanamine.
What is the SMILES notation for (1S)-N,N-dibenzyl-1-[(2R,5R)-5-[(1S)-1-(dibenzylamino)-2-phenylethyl]-1,4-dioxan-2-yl]-2-phenylethanamine?
The canonical SMILES for (1S)-N,N-dibenzyl-1-[(2R,5R)-5-[(1S)-1-(dibenzylamino)-2-phenylethyl]-1,4-dioxan-2-yl]-2-phenylethanamine is c1ccc(C[C@@H]([C@@H]2CO[C@H]([C@H](Cc3ccccc3)N(Cc3ccccc3)Cc3ccccc3)CO2)N(Cc2ccccc2)Cc2ccccc2)cc1.
What is the InChIKey of (1S)-N,N-dibenzyl-1-[(2R,5R)-5-[(1S)-1-(dibenzylamino)-2-phenylethyl]-1,4-dioxan-2-yl]-2-phenylethanamine?
The InChIKey is WAJLSLAOUZTLHJ-KVXOYYPDSA-N. The full InChI is InChI=1S/C48H50N2O2/c1-7-19-39(20-8-1)31-45(49(33-41-23-11-3-12-24-41)34-42-25-13-4-14-26-42)47-37-52-48(38-51-47)46(32-40-21-9-2-10-22-40)50(35-43-27-15-5-16-28-43)36-44-29-17-6-18-30-44/h1-30,45-48H,31-38H2/t45-,46-,47-,48-/m0/s1.
What are the key properties of (1S)-N,N-dibenzyl-1-[(2R,5R)-5-[(1S)-1-(dibenzylamino)-2-phenylethyl]-1,4-dioxan-2-yl]-2-phenylethanamine?
(1S)-N,N-dibenzyl-1-[(2R,5R)-5-[(1S)-1-(dibenzylamino)-2-phenylethyl]-1,4-dioxan-2-yl]-2-phenylethanamine has a molecular weight of 686.94 g/mol, XLogP of 9.40, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N,N-dibenzyl-1-[(2R,5R)-5-[(1S)-1-(dibenzylamino)-2-phenylethyl]-1,4-dioxan-2-yl]-2-phenylethanamine is sourced from PubChem (CID 24824550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).