(5R)-5-[(2S,3S,4S)-1-benzyl-3,4-bis(phenylmethoxy)pyrrolidin-2-yl]-5-phenylmethoxypentane-1,2-diol

C37H43NO5 — CID 25130121

IUPAC(5R)-5-[(2S,3S,4S)-1-benzyl-3,4-bis(phenylmethoxy)pyrrolidin-2-yl]-5-phenylmethoxypentane-1,2-diol
SMILESOCC(O)CC[C@@H](OCc1ccccc1)[C@H]1[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)CN1Cc1ccccc1
InChIInChI=1S/C37H43NO5/c39-25-33(40)21-22-34(41-26-30-15-7-2-8-16-30)36-37(43-28-32-19-11-4-12-20-32)35(42-27-31-17-9-3-10-18-31)24-38(36)23-29-13-5-1-6-14-29/h1-20,33-37,39-40H,21-28H2/t33?,34-,35+,36+,37-/m1/s1
InChIKeyPETWDLZMIOKTDX-LIZZVLHCSA-N
MW581.75 g/mol
LogP5.76
Rot. Bonds16

About (5R)-5-[(2S,3S,4S)-1-benzyl-3,4-bis(phenylmethoxy)pyrrolidin-2-yl]-5-phenylmethoxypentane-1,2-diol

(5R)-5-[(2S,3S,4S)-1-benzyl-3,4-bis(phenylmethoxy)pyrrolidin-2-yl]-5-phenylmethoxypentane-1,2-diol (PubChem CID 25130121) has the molecular formula C37H43NO5 and a molecular weight of 581.75 g/mol. Its IUPAC name is (5R)-5-[(2S,3S,4S)-1-benzyl-3,4-bis(phenylmethoxy)pyrrolidin-2-yl]-5-phenylmethoxypentane-1,2-diol.

Molecular Properties

Compound Name(5R)-5-[(2S,3S,4S)-1-benzyl-3,4-bis(phenylmethoxy)pyrrolidin-2-yl]-5-phenylmethoxypentane-1,2-diol
PubChem CID25130121
Molecular FormulaC37H43NO5
Molecular Weight581.75 g/mol
Exact Mass581.31
IUPAC Name(5R)-5-[(2S,3S,4S)-1-benzyl-3,4-bis(phenylmethoxy)pyrrolidin-2-yl]-5-phenylmethoxypentane-1,2-diol
SMILESOCC(O)CC[C@@H](OCc1ccccc1)[C@H]1[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)CN1Cc1ccccc1
InChIInChI=1S/C37H43NO5/c39-25-33(40)21-22-34(41-26-30-15-7-2-8-16-30)36-37(43-28-32-19-11-4-12-20-32)35(42-27-31-17-9-3-10-18-31)24-38(36)23-29-13-5-1-6-14-29/h1-20,33-37,39-40H,21-28H2/t33?,34-,35+,36+,37-/m1/s1
InChIKeyPETWDLZMIOKTDX-LIZZVLHCSA-N
XLogP5.76
TPSA71.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.75
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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[(2S,3S)-1-benzyl-3-phenylmethoxypiperidin-2-yl]methanol
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CID 155286524
2-[3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidin-1-yl]ethanol
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Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(2S,3S,4S)-1-benzyl-3,4-bis(phenylmethoxy)pyrrolidin-2-yl]-5-phenylmethoxypentane-1,2-diol?
The IUPAC name of (5R)-5-[(2S,3S,4S)-1-benzyl-3,4-bis(phenylmethoxy)pyrrolidin-2-yl]-5-phenylmethoxypentane-1,2-diol (CID 25130121) is (5R)-5-[(2S,3S,4S)-1-benzyl-3,4-bis(phenylmethoxy)pyrrolidin-2-yl]-5-phenylmethoxypentane-1,2-diol.
What is the SMILES notation for (5R)-5-[(2S,3S,4S)-1-benzyl-3,4-bis(phenylmethoxy)pyrrolidin-2-yl]-5-phenylmethoxypentane-1,2-diol?
The canonical SMILES for (5R)-5-[(2S,3S,4S)-1-benzyl-3,4-bis(phenylmethoxy)pyrrolidin-2-yl]-5-phenylmethoxypentane-1,2-diol is OCC(O)CC[C@@H](OCc1ccccc1)[C@H]1[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)CN1Cc1ccccc1.
What is the InChIKey of (5R)-5-[(2S,3S,4S)-1-benzyl-3,4-bis(phenylmethoxy)pyrrolidin-2-yl]-5-phenylmethoxypentane-1,2-diol?
The InChIKey is PETWDLZMIOKTDX-LIZZVLHCSA-N. The full InChI is InChI=1S/C37H43NO5/c39-25-33(40)21-22-34(41-26-30-15-7-2-8-16-30)36-37(43-28-32-19-11-4-12-20-32)35(42-27-31-17-9-3-10-18-31)24-38(36)23-29-13-5-1-6-14-29/h1-20,33-37,39-40H,21-28H2/t33?,34-,35+,36+,37-/m1/s1.
What are the key properties of (5R)-5-[(2S,3S,4S)-1-benzyl-3,4-bis(phenylmethoxy)pyrrolidin-2-yl]-5-phenylmethoxypentane-1,2-diol?
(5R)-5-[(2S,3S,4S)-1-benzyl-3,4-bis(phenylmethoxy)pyrrolidin-2-yl]-5-phenylmethoxypentane-1,2-diol has a molecular weight of 581.75 g/mol, XLogP of 5.76, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(2S,3S,4S)-1-benzyl-3,4-bis(phenylmethoxy)pyrrolidin-2-yl]-5-phenylmethoxypentane-1,2-diol is sourced from PubChem (CID 25130121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).