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

C50H54N2O4 — CID 162407454

IUPAC(1S)-N,N-dibenzyl-1-[(2R,5R)-5-[(1S)-1-(dibenzylamino)-2-phenylmethoxyethyl]-1,4-dioxan-2-yl]-2-phenylmethoxyethanamine
SMILESc1ccc(COC[C@@H]([C@@H]2CO[C@H]([C@H](COCc3ccccc3)N(Cc3ccccc3)Cc3ccccc3)CO2)N(Cc2ccccc2)Cc2ccccc2)cc1
InChIInChI=1S/C50H54N2O4/c1-7-19-41(20-8-1)31-51(32-42-21-9-2-10-22-42)47(37-53-35-45-27-15-5-16-28-45)49-39-56-50(40-55-49)48(38-54-36-46-29-17-6-18-30-46)52(33-43-23-11-3-12-24-43)34-44-25-13-4-14-26-44/h1-30,47-50H,31-40H2/t47-,48-,49-,50-/m0/s1
InChIKeySFYAGXVOLBXQAC-SIAPTGDMSA-N
MW746.99 g/mol
LogP9.35
Rot. Bonds20

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

(1S)-N,N-dibenzyl-1-[(2R,5R)-5-[(1S)-1-(dibenzylamino)-2-phenylmethoxyethyl]-1,4-dioxan-2-yl]-2-phenylmethoxyethanamine (PubChem CID 162407454) has the molecular formula C50H54N2O4 and a molecular weight of 746.99 g/mol. Its IUPAC name is (1S)-N,N-dibenzyl-1-[(2R,5R)-5-[(1S)-1-(dibenzylamino)-2-phenylmethoxyethyl]-1,4-dioxan-2-yl]-2-phenylmethoxyethanamine.

Molecular Properties

Compound Name(1S)-N,N-dibenzyl-1-[(2R,5R)-5-[(1S)-1-(dibenzylamino)-2-phenylmethoxyethyl]-1,4-dioxan-2-yl]-2-phenylmethoxyethanamine
PubChem CID162407454
Molecular FormulaC50H54N2O4
Molecular Weight746.99 g/mol
Exact Mass746.41
IUPAC Name(1S)-N,N-dibenzyl-1-[(2R,5R)-5-[(1S)-1-(dibenzylamino)-2-phenylmethoxyethyl]-1,4-dioxan-2-yl]-2-phenylmethoxyethanamine
SMILESc1ccc(COC[C@@H]([C@@H]2CO[C@H]([C@H](COCc3ccccc3)N(Cc3ccccc3)Cc3ccccc3)CO2)N(Cc2ccccc2)Cc2ccccc2)cc1
InChIInChI=1S/C50H54N2O4/c1-7-19-41(20-8-1)31-51(32-42-21-9-2-10-22-42)47(37-53-35-45-27-15-5-16-28-45)49-39-56-50(40-55-49)48(38-54-36-46-29-17-6-18-30-46)52(33-43-23-11-3-12-24-43)34-44-25-13-4-14-26-44/h1-30,47-50H,31-40H2/t47-,48-,49-,50-/m0/s1
InChIKeySFYAGXVOLBXQAC-SIAPTGDMSA-N
XLogP9.35
TPSA43.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.99
LogP ≤ 59.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

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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-phenylmethoxyethyl]-1,4-dioxan-2-yl]-2-phenylmethoxyethanamine?
The IUPAC name of (1S)-N,N-dibenzyl-1-[(2R,5R)-5-[(1S)-1-(dibenzylamino)-2-phenylmethoxyethyl]-1,4-dioxan-2-yl]-2-phenylmethoxyethanamine (CID 162407454) is (1S)-N,N-dibenzyl-1-[(2R,5R)-5-[(1S)-1-(dibenzylamino)-2-phenylmethoxyethyl]-1,4-dioxan-2-yl]-2-phenylmethoxyethanamine.
What is the SMILES notation for (1S)-N,N-dibenzyl-1-[(2R,5R)-5-[(1S)-1-(dibenzylamino)-2-phenylmethoxyethyl]-1,4-dioxan-2-yl]-2-phenylmethoxyethanamine?
The canonical SMILES for (1S)-N,N-dibenzyl-1-[(2R,5R)-5-[(1S)-1-(dibenzylamino)-2-phenylmethoxyethyl]-1,4-dioxan-2-yl]-2-phenylmethoxyethanamine is c1ccc(COC[C@@H]([C@@H]2CO[C@H]([C@H](COCc3ccccc3)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-phenylmethoxyethyl]-1,4-dioxan-2-yl]-2-phenylmethoxyethanamine?
The InChIKey is SFYAGXVOLBXQAC-SIAPTGDMSA-N. The full InChI is InChI=1S/C50H54N2O4/c1-7-19-41(20-8-1)31-51(32-42-21-9-2-10-22-42)47(37-53-35-45-27-15-5-16-28-45)49-39-56-50(40-55-49)48(38-54-36-46-29-17-6-18-30-46)52(33-43-23-11-3-12-24-43)34-44-25-13-4-14-26-44/h1-30,47-50H,31-40H2/t47-,48-,49-,50-/m0/s1.
What are the key properties of (1S)-N,N-dibenzyl-1-[(2R,5R)-5-[(1S)-1-(dibenzylamino)-2-phenylmethoxyethyl]-1,4-dioxan-2-yl]-2-phenylmethoxyethanamine?
(1S)-N,N-dibenzyl-1-[(2R,5R)-5-[(1S)-1-(dibenzylamino)-2-phenylmethoxyethyl]-1,4-dioxan-2-yl]-2-phenylmethoxyethanamine has a molecular weight of 746.99 g/mol, XLogP of 9.35, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N,N-dibenzyl-1-[(2R,5R)-5-[(1S)-1-(dibenzylamino)-2-phenylmethoxyethyl]-1,4-dioxan-2-yl]-2-phenylmethoxyethanamine is sourced from PubChem (CID 162407454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).