(2S,3R,4R,5S)-2,5-bis(benzylamino)-1,6-diphenylhexane-3,4-diol

C32H36N2O2 — CID 171354516

IUPAC(2S,3R,4R,5S)-2,5-bis(benzylamino)-1,6-diphenylhexane-3,4-diol
SMILESO[C@@H]([C@H](O)[C@H](Cc1ccccc1)NCc1ccccc1)[C@H](Cc1ccccc1)NCc1ccccc1
InChIInChI=1S/C32H36N2O2/c35-31(29(21-25-13-5-1-6-14-25)33-23-27-17-9-3-10-18-27)32(36)30(22-26-15-7-2-8-16-26)34-24-28-19-11-4-12-20-28/h1-20,29-36H,21-24H2/t29-,30-,31+,32+/m0/s1
InChIKeyXMFWOSZPCRXJEP-GASGPIRDSA-N
MW480.65 g/mol
LogP4.51
Rot. Bonds13

About (2S,3R,4R,5S)-2,5-bis(benzylamino)-1,6-diphenylhexane-3,4-diol

(2S,3R,4R,5S)-2,5-bis(benzylamino)-1,6-diphenylhexane-3,4-diol (PubChem CID 171354516) has the molecular formula C32H36N2O2 and a molecular weight of 480.65 g/mol. Its IUPAC name is (2S,3R,4R,5S)-2,5-bis(benzylamino)-1,6-diphenylhexane-3,4-diol.

Molecular Properties

Compound Name(2S,3R,4R,5S)-2,5-bis(benzylamino)-1,6-diphenylhexane-3,4-diol
PubChem CID171354516
Molecular FormulaC32H36N2O2
Molecular Weight480.65 g/mol
Exact Mass480.28
IUPAC Name(2S,3R,4R,5S)-2,5-bis(benzylamino)-1,6-diphenylhexane-3,4-diol
SMILESO[C@@H]([C@H](O)[C@H](Cc1ccccc1)NCc1ccccc1)[C@H](Cc1ccccc1)NCc1ccccc1
InChIInChI=1S/C32H36N2O2/c35-31(29(21-25-13-5-1-6-14-25)33-23-27-17-9-3-10-18-27)32(36)30(22-26-15-7-2-8-16-26)34-24-28-19-11-4-12-20-28/h1-20,29-36H,21-24H2/t29-,30-,31+,32+/m0/s1
InChIKeyXMFWOSZPCRXJEP-GASGPIRDSA-N
XLogP4.51
TPSA64.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.65
LogP ≤ 54.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S)-2,5-bis(benzylamino)-1,6-diphenylhexane-3,4-diol?
The IUPAC name of (2S,3R,4R,5S)-2,5-bis(benzylamino)-1,6-diphenylhexane-3,4-diol (CID 171354516) is (2S,3R,4R,5S)-2,5-bis(benzylamino)-1,6-diphenylhexane-3,4-diol.
What is the SMILES notation for (2S,3R,4R,5S)-2,5-bis(benzylamino)-1,6-diphenylhexane-3,4-diol?
The canonical SMILES for (2S,3R,4R,5S)-2,5-bis(benzylamino)-1,6-diphenylhexane-3,4-diol is O[C@@H]([C@H](O)[C@H](Cc1ccccc1)NCc1ccccc1)[C@H](Cc1ccccc1)NCc1ccccc1.
What is the InChIKey of (2S,3R,4R,5S)-2,5-bis(benzylamino)-1,6-diphenylhexane-3,4-diol?
The InChIKey is XMFWOSZPCRXJEP-GASGPIRDSA-N. The full InChI is InChI=1S/C32H36N2O2/c35-31(29(21-25-13-5-1-6-14-25)33-23-27-17-9-3-10-18-27)32(36)30(22-26-15-7-2-8-16-26)34-24-28-19-11-4-12-20-28/h1-20,29-36H,21-24H2/t29-,30-,31+,32+/m0/s1.
What are the key properties of (2S,3R,4R,5S)-2,5-bis(benzylamino)-1,6-diphenylhexane-3,4-diol?
(2S,3R,4R,5S)-2,5-bis(benzylamino)-1,6-diphenylhexane-3,4-diol has a molecular weight of 480.65 g/mol, XLogP of 4.51, 13 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S)-2,5-bis(benzylamino)-1,6-diphenylhexane-3,4-diol is sourced from PubChem (CID 171354516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).