(2R,3S,6S)-2-[[bis[(2-methoxyphenyl)methyl]amino]methyl]-6-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]oxan-3-ol

C33H38N2O6 — CID 75536211

IUPAC(2R,3S,6S)-2-[[bis[(2-methoxyphenyl)methyl]amino]methyl]-6-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]oxan-3-ol
SMILESCOc1ccc(-c2cc(C[C@@H]3CC[C@H](O)[C@@H](CN(Cc4ccccc4OC)Cc4ccccc4OC)O3)no2)cc1
InChIInChI=1S/C33H38N2O6/c1-37-27-14-12-23(13-15-27)32-19-26(34-41-32)18-28-16-17-29(36)33(40-28)22-35(20-24-8-4-6-10-30(24)38-2)21-25-9-5-7-11-31(25)39-3/h4-15,19,28-29,33,36H,16-18,20-22H2,1-3H3/t28-,29-,33+/m0/s1
InChIKeyKODFWLZOHKVBOP-XNMCCTNNSA-N
MW558.68 g/mol
LogP5.52
Rot. Bonds12

About (2R,3S,6S)-2-[[bis[(2-methoxyphenyl)methyl]amino]methyl]-6-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]oxan-3-ol

(2R,3S,6S)-2-[[bis[(2-methoxyphenyl)methyl]amino]methyl]-6-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]oxan-3-ol (PubChem CID 75536211) has the molecular formula C33H38N2O6 and a molecular weight of 558.68 g/mol. Its IUPAC name is (2R,3S,6S)-2-[[bis[(2-methoxyphenyl)methyl]amino]methyl]-6-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]oxan-3-ol.

Molecular Properties

Compound Name(2R,3S,6S)-2-[[bis[(2-methoxyphenyl)methyl]amino]methyl]-6-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]oxan-3-ol
PubChem CID75536211
Molecular FormulaC33H38N2O6
Molecular Weight558.68 g/mol
Exact Mass558.27
IUPAC Name(2R,3S,6S)-2-[[bis[(2-methoxyphenyl)methyl]amino]methyl]-6-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]oxan-3-ol
SMILESCOc1ccc(-c2cc(C[C@@H]3CC[C@H](O)[C@@H](CN(Cc4ccccc4OC)Cc4ccccc4OC)O3)no2)cc1
InChIInChI=1S/C33H38N2O6/c1-37-27-14-12-23(13-15-27)32-19-26(34-41-32)18-28-16-17-29(36)33(40-28)22-35(20-24-8-4-6-10-30(24)38-2)21-25-9-5-7-11-31(25)39-3/h4-15,19,28-29,33,36H,16-18,20-22H2,1-3H3/t28-,29-,33+/m0/s1
InChIKeyKODFWLZOHKVBOP-XNMCCTNNSA-N
XLogP5.52
TPSA86.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.68
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2R,3S,6S)-2-[[bis[(2-methoxyphenyl)methyl]amino]methyl]-6-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]oxan-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,3S,6S)-2-[[bis[(2-methoxyphenyl)methyl]amino]methyl]-6-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]oxan-3-ol?
The IUPAC name of (2R,3S,6S)-2-[[bis[(2-methoxyphenyl)methyl]amino]methyl]-6-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]oxan-3-ol (CID 75536211) is (2R,3S,6S)-2-[[bis[(2-methoxyphenyl)methyl]amino]methyl]-6-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]oxan-3-ol.
What is the SMILES notation for (2R,3S,6S)-2-[[bis[(2-methoxyphenyl)methyl]amino]methyl]-6-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]oxan-3-ol?
The canonical SMILES for (2R,3S,6S)-2-[[bis[(2-methoxyphenyl)methyl]amino]methyl]-6-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]oxan-3-ol is COc1ccc(-c2cc(C[C@@H]3CC[C@H](O)[C@@H](CN(Cc4ccccc4OC)Cc4ccccc4OC)O3)no2)cc1.
What is the InChIKey of (2R,3S,6S)-2-[[bis[(2-methoxyphenyl)methyl]amino]methyl]-6-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]oxan-3-ol?
The InChIKey is KODFWLZOHKVBOP-XNMCCTNNSA-N. The full InChI is InChI=1S/C33H38N2O6/c1-37-27-14-12-23(13-15-27)32-19-26(34-41-32)18-28-16-17-29(36)33(40-28)22-35(20-24-8-4-6-10-30(24)38-2)21-25-9-5-7-11-31(25)39-3/h4-15,19,28-29,33,36H,16-18,20-22H2,1-3H3/t28-,29-,33+/m0/s1.
What are the key properties of (2R,3S,6S)-2-[[bis[(2-methoxyphenyl)methyl]amino]methyl]-6-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]oxan-3-ol?
(2R,3S,6S)-2-[[bis[(2-methoxyphenyl)methyl]amino]methyl]-6-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]oxan-3-ol has a molecular weight of 558.68 g/mol, XLogP of 5.52, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,6S)-2-[[bis[(2-methoxyphenyl)methyl]amino]methyl]-6-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]oxan-3-ol is sourced from PubChem (CID 75536211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).