(2S,3S,4R,5R)-5-[[bis[(3-chlorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]oxolan-3-ol

C26H34Cl2N2O4 — CID 28961251

IUPAC(2S,3S,4R,5R)-5-[[bis[(3-chlorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]oxolan-3-ol
SMILESCOC[C@H]1CCCN1[C@@H]1[C@H](O)[C@H](CO)O[C@@H]1CN(Cc1cccc(Cl)c1)Cc1cccc(Cl)c1
InChIInChI=1S/C26H34Cl2N2O4/c1-33-17-22-9-4-10-30(22)25-23(34-24(16-31)26(25)32)15-29(13-18-5-2-7-20(27)11-18)14-19-6-3-8-21(28)12-19/h2-3,5-8,11-12,22-26,31-32H,4,9-10,13-17H2,1H3/t22-,23-,24+,25+,26-/m1/s1
InChIKeyFXMQZEPAPMENGX-PUHDZGQXSA-N
MW509.47 g/mol
LogP3.60
Rot. Bonds10

About (2S,3S,4R,5R)-5-[[bis[(3-chlorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]oxolan-3-ol

(2S,3S,4R,5R)-5-[[bis[(3-chlorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]oxolan-3-ol (PubChem CID 28961251) has the molecular formula C26H34Cl2N2O4 and a molecular weight of 509.47 g/mol. Its IUPAC name is (2S,3S,4R,5R)-5-[[bis[(3-chlorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]oxolan-3-ol.

Molecular Properties

Compound Name(2S,3S,4R,5R)-5-[[bis[(3-chlorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]oxolan-3-ol
PubChem CID28961251
Molecular FormulaC26H34Cl2N2O4
Molecular Weight509.47 g/mol
Exact Mass508.19
IUPAC Name(2S,3S,4R,5R)-5-[[bis[(3-chlorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]oxolan-3-ol
SMILESCOC[C@H]1CCCN1[C@@H]1[C@H](O)[C@H](CO)O[C@@H]1CN(Cc1cccc(Cl)c1)Cc1cccc(Cl)c1
InChIInChI=1S/C26H34Cl2N2O4/c1-33-17-22-9-4-10-30(22)25-23(34-24(16-31)26(25)32)15-29(13-18-5-2-7-20(27)11-18)14-19-6-3-8-21(28)12-19/h2-3,5-8,11-12,22-26,31-32H,4,9-10,13-17H2,1H3/t22-,23-,24+,25+,26-/m1/s1
InChIKeyFXMQZEPAPMENGX-PUHDZGQXSA-N
XLogP3.60
TPSA65.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.47
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S,3S,4R,5R)-5-[[bis[(3-chlorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]oxolan-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-5-[[bis[(3-chlorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]oxolan-3-ol?
The IUPAC name of (2S,3S,4R,5R)-5-[[bis[(3-chlorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]oxolan-3-ol (CID 28961251) is (2S,3S,4R,5R)-5-[[bis[(3-chlorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]oxolan-3-ol.
What is the SMILES notation for (2S,3S,4R,5R)-5-[[bis[(3-chlorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]oxolan-3-ol?
The canonical SMILES for (2S,3S,4R,5R)-5-[[bis[(3-chlorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]oxolan-3-ol is COC[C@H]1CCCN1[C@@H]1[C@H](O)[C@H](CO)O[C@@H]1CN(Cc1cccc(Cl)c1)Cc1cccc(Cl)c1.
What is the InChIKey of (2S,3S,4R,5R)-5-[[bis[(3-chlorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]oxolan-3-ol?
The InChIKey is FXMQZEPAPMENGX-PUHDZGQXSA-N. The full InChI is InChI=1S/C26H34Cl2N2O4/c1-33-17-22-9-4-10-30(22)25-23(34-24(16-31)26(25)32)15-29(13-18-5-2-7-20(27)11-18)14-19-6-3-8-21(28)12-19/h2-3,5-8,11-12,22-26,31-32H,4,9-10,13-17H2,1H3/t22-,23-,24+,25+,26-/m1/s1.
What are the key properties of (2S,3S,4R,5R)-5-[[bis[(3-chlorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]oxolan-3-ol?
(2S,3S,4R,5R)-5-[[bis[(3-chlorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]oxolan-3-ol has a molecular weight of 509.47 g/mol, XLogP of 3.60, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-5-[[bis[(3-chlorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]oxolan-3-ol is sourced from PubChem (CID 28961251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).