(2R,3S,4S,5R)-5-N-benzyl-3,4-bis(2-methoxyethoxymethoxy)-1,6-diphenylhexane-2,5-diamine

C33H46N2O6 — CID 57269667

IUPAC(2R,3S,4S,5R)-5-N-benzyl-3,4-bis(2-methoxyethoxymethoxy)-1,6-diphenylhexane-2,5-diamine
SMILESCOCCOCO[C@H]([C@@H](OCOCCOC)[C@@H](Cc1ccccc1)NCc1ccccc1)[C@H](N)Cc1ccccc1
InChIInChI=1S/C33H46N2O6/c1-36-18-20-38-25-40-32(30(34)22-27-12-6-3-7-13-27)33(41-26-39-21-19-37-2)31(23-28-14-8-4-9-15-28)35-24-29-16-10-5-11-17-29/h3-17,30-33,35H,18-26,34H2,1-2H3/t30-,31-,32+,33+/m1/s1
InChIKeyLCJXZKRQRCKGLO-FYZVQMPESA-N
MW566.74 g/mol
LogP3.97
Rot. Bonds22

About (2R,3S,4S,5R)-5-N-benzyl-3,4-bis(2-methoxyethoxymethoxy)-1,6-diphenylhexane-2,5-diamine

(2R,3S,4S,5R)-5-N-benzyl-3,4-bis(2-methoxyethoxymethoxy)-1,6-diphenylhexane-2,5-diamine (PubChem CID 57269667) has the molecular formula C33H46N2O6 and a molecular weight of 566.74 g/mol. Its IUPAC name is (2R,3S,4S,5R)-5-N-benzyl-3,4-bis(2-methoxyethoxymethoxy)-1,6-diphenylhexane-2,5-diamine.

Molecular Properties

Compound Name(2R,3S,4S,5R)-5-N-benzyl-3,4-bis(2-methoxyethoxymethoxy)-1,6-diphenylhexane-2,5-diamine
PubChem CID57269667
Molecular FormulaC33H46N2O6
Molecular Weight566.74 g/mol
Exact Mass566.34
IUPAC Name(2R,3S,4S,5R)-5-N-benzyl-3,4-bis(2-methoxyethoxymethoxy)-1,6-diphenylhexane-2,5-diamine
SMILESCOCCOCO[C@H]([C@@H](OCOCCOC)[C@@H](Cc1ccccc1)NCc1ccccc1)[C@H](N)Cc1ccccc1
InChIInChI=1S/C33H46N2O6/c1-36-18-20-38-25-40-32(30(34)22-27-12-6-3-7-13-27)33(41-26-39-21-19-37-2)31(23-28-14-8-4-9-15-28)35-24-29-16-10-5-11-17-29/h3-17,30-33,35H,18-26,34H2,1-2H3/t30-,31-,32+,33+/m1/s1
InChIKeyLCJXZKRQRCKGLO-FYZVQMPESA-N
XLogP3.97
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.74
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R)-5-N-benzyl-3,4-bis(2-methoxyethoxymethoxy)-1,6-diphenylhexane-2,5-diamine?
The IUPAC name of (2R,3S,4S,5R)-5-N-benzyl-3,4-bis(2-methoxyethoxymethoxy)-1,6-diphenylhexane-2,5-diamine (CID 57269667) is (2R,3S,4S,5R)-5-N-benzyl-3,4-bis(2-methoxyethoxymethoxy)-1,6-diphenylhexane-2,5-diamine.
What is the SMILES notation for (2R,3S,4S,5R)-5-N-benzyl-3,4-bis(2-methoxyethoxymethoxy)-1,6-diphenylhexane-2,5-diamine?
The canonical SMILES for (2R,3S,4S,5R)-5-N-benzyl-3,4-bis(2-methoxyethoxymethoxy)-1,6-diphenylhexane-2,5-diamine is COCCOCO[C@H]([C@@H](OCOCCOC)[C@@H](Cc1ccccc1)NCc1ccccc1)[C@H](N)Cc1ccccc1.
What is the InChIKey of (2R,3S,4S,5R)-5-N-benzyl-3,4-bis(2-methoxyethoxymethoxy)-1,6-diphenylhexane-2,5-diamine?
The InChIKey is LCJXZKRQRCKGLO-FYZVQMPESA-N. The full InChI is InChI=1S/C33H46N2O6/c1-36-18-20-38-25-40-32(30(34)22-27-12-6-3-7-13-27)33(41-26-39-21-19-37-2)31(23-28-14-8-4-9-15-28)35-24-29-16-10-5-11-17-29/h3-17,30-33,35H,18-26,34H2,1-2H3/t30-,31-,32+,33+/m1/s1.
What are the key properties of (2R,3S,4S,5R)-5-N-benzyl-3,4-bis(2-methoxyethoxymethoxy)-1,6-diphenylhexane-2,5-diamine?
(2R,3S,4S,5R)-5-N-benzyl-3,4-bis(2-methoxyethoxymethoxy)-1,6-diphenylhexane-2,5-diamine has a molecular weight of 566.74 g/mol, XLogP of 3.97, 22 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R)-5-N-benzyl-3,4-bis(2-methoxyethoxymethoxy)-1,6-diphenylhexane-2,5-diamine is sourced from PubChem (CID 57269667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).