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

C26H44N2O4 — CID 75536215

IUPAC(2R,3S,6S)-2-[[bis(cyclohexylmethyl)amino]methyl]-6-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methyl]oxan-3-ol
SMILESCOCc1cc(C[C@@H]2CC[C@H](O)[C@@H](CN(CC3CCCCC3)CC3CCCCC3)O2)no1
InChIInChI=1S/C26H44N2O4/c1-30-19-24-15-22(27-32-24)14-23-12-13-25(29)26(31-23)18-28(16-20-8-4-2-5-9-20)17-21-10-6-3-7-11-21/h15,20-21,23,25-26,29H,2-14,16-19H2,1H3/t23-,25-,26+/m0/s1
InChIKeyTVVRRLPMVLQEIK-AYRHNUGRSA-N
MW448.65 g/mol
LogP4.73
Rot. Bonds10

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

(2R,3S,6S)-2-[[bis(cyclohexylmethyl)amino]methyl]-6-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methyl]oxan-3-ol (PubChem CID 75536215) has the molecular formula C26H44N2O4 and a molecular weight of 448.65 g/mol. Its IUPAC name is (2R,3S,6S)-2-[[bis(cyclohexylmethyl)amino]methyl]-6-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methyl]oxan-3-ol.

Molecular Properties

Compound Name(2R,3S,6S)-2-[[bis(cyclohexylmethyl)amino]methyl]-6-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methyl]oxan-3-ol
PubChem CID75536215
Molecular FormulaC26H44N2O4
Molecular Weight448.65 g/mol
Exact Mass448.33
IUPAC Name(2R,3S,6S)-2-[[bis(cyclohexylmethyl)amino]methyl]-6-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methyl]oxan-3-ol
SMILESCOCc1cc(C[C@@H]2CC[C@H](O)[C@@H](CN(CC3CCCCC3)CC3CCCCC3)O2)no1
InChIInChI=1S/C26H44N2O4/c1-30-19-24-15-22(27-32-24)14-23-12-13-25(29)26(31-23)18-28(16-20-8-4-2-5-9-20)17-21-10-6-3-7-11-21/h15,20-21,23,25-26,29H,2-14,16-19H2,1H3/t23-,25-,26+/m0/s1
InChIKeyTVVRRLPMVLQEIK-AYRHNUGRSA-N
XLogP4.73
TPSA67.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.65
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,6S)-2-[[bis(cyclohexylmethyl)amino]methyl]-6-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methyl]oxan-3-ol?
The IUPAC name of (2R,3S,6S)-2-[[bis(cyclohexylmethyl)amino]methyl]-6-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methyl]oxan-3-ol (CID 75536215) is (2R,3S,6S)-2-[[bis(cyclohexylmethyl)amino]methyl]-6-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methyl]oxan-3-ol.
What is the SMILES notation for (2R,3S,6S)-2-[[bis(cyclohexylmethyl)amino]methyl]-6-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methyl]oxan-3-ol?
The canonical SMILES for (2R,3S,6S)-2-[[bis(cyclohexylmethyl)amino]methyl]-6-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methyl]oxan-3-ol is COCc1cc(C[C@@H]2CC[C@H](O)[C@@H](CN(CC3CCCCC3)CC3CCCCC3)O2)no1.
What is the InChIKey of (2R,3S,6S)-2-[[bis(cyclohexylmethyl)amino]methyl]-6-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methyl]oxan-3-ol?
The InChIKey is TVVRRLPMVLQEIK-AYRHNUGRSA-N. The full InChI is InChI=1S/C26H44N2O4/c1-30-19-24-15-22(27-32-24)14-23-12-13-25(29)26(31-23)18-28(16-20-8-4-2-5-9-20)17-21-10-6-3-7-11-21/h15,20-21,23,25-26,29H,2-14,16-19H2,1H3/t23-,25-,26+/m0/s1.
What are the key properties of (2R,3S,6S)-2-[[bis(cyclohexylmethyl)amino]methyl]-6-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methyl]oxan-3-ol?
(2R,3S,6S)-2-[[bis(cyclohexylmethyl)amino]methyl]-6-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methyl]oxan-3-ol has a molecular weight of 448.65 g/mol, XLogP of 4.73, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,6S)-2-[[bis(cyclohexylmethyl)amino]methyl]-6-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methyl]oxan-3-ol is sourced from PubChem (CID 75536215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).