2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[(3-methoxyphenyl)carbamoylamino]oxan-2-yl]-N-(4-phenylphenyl)acetamide

C28H31N3O5 — CID 54640759

IUPAC2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[(3-methoxyphenyl)carbamoylamino]oxan-2-yl]-N-(4-phenylphenyl)acetamide
SMILESCOc1cccc(NC(=O)N[C@H]2CC[C@H](CC(=O)Nc3ccc(-c4ccccc4)cc3)O[C@@H]2CO)c1
InChIInChI=1S/C28H31N3O5/c1-35-23-9-5-8-22(16-23)30-28(34)31-25-15-14-24(36-26(25)18-32)17-27(33)29-21-12-10-20(11-13-21)19-6-3-2-4-7-19/h2-13,16,24-26,32H,14-15,17-18H2,1H3,(H,29,33)(H2,30,31,34)/t24-,25+,26-/m1/s1
InChIKeyLTCMWRCKDZHFDM-UODIDJSMSA-N
MW489.57 g/mol
LogP4.42
Rot. Bonds8

About 2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[(3-methoxyphenyl)carbamoylamino]oxan-2-yl]-N-(4-phenylphenyl)acetamide

2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[(3-methoxyphenyl)carbamoylamino]oxan-2-yl]-N-(4-phenylphenyl)acetamide (PubChem CID 54640759) has the molecular formula C28H31N3O5 and a molecular weight of 489.57 g/mol. Its IUPAC name is 2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[(3-methoxyphenyl)carbamoylamino]oxan-2-yl]-N-(4-phenylphenyl)acetamide.

Molecular Properties

Compound Name2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[(3-methoxyphenyl)carbamoylamino]oxan-2-yl]-N-(4-phenylphenyl)acetamide
PubChem CID54640759
Molecular FormulaC28H31N3O5
Molecular Weight489.57 g/mol
Exact Mass489.23
IUPAC Name2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[(3-methoxyphenyl)carbamoylamino]oxan-2-yl]-N-(4-phenylphenyl)acetamide
SMILESCOc1cccc(NC(=O)N[C@H]2CC[C@H](CC(=O)Nc3ccc(-c4ccccc4)cc3)O[C@@H]2CO)c1
InChIInChI=1S/C28H31N3O5/c1-35-23-9-5-8-22(16-23)30-28(34)31-25-15-14-24(36-26(25)18-32)17-27(33)29-21-12-10-20(11-13-21)19-6-3-2-4-7-19/h2-13,16,24-26,32H,14-15,17-18H2,1H3,(H,29,33)(H2,30,31,34)/t24-,25+,26-/m1/s1
InChIKeyLTCMWRCKDZHFDM-UODIDJSMSA-N
XLogP4.42
TPSA108.92 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.57
LogP ≤ 54.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2R,5R,6R)-6-(hydroxymethyl)-5-[(3-methoxyphenyl)carbamoylamino]oxan-2-yl]-N-phenylacetamide
CID 54645010
2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(3-methoxyphenyl)carbamoylamino]oxan-2-yl]-N-(pyrimidin-4-ylmethyl)acetamide
CID 54639627
2-[(2S,5R,6R)-6-(hydroxymethyl)-5-(phenylcarbamoylamino)oxan-2-yl]acetic acid
CID 54640634
2-[(2S,3S,6S)-2-(hydroxymethyl)-3-[(3-methoxyphenyl)carbamoylamino]-3,6-dihydro-2H-pyran-6-yl]-N-phenylacetamide
CID 54644957
2-[(2R,5S,6R)-5-[(2,5-difluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]-N-phenylacetamide
CID 54644592
N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylanilino)ethyl]oxan-3-yl]oxane-4-carboxamide
CID 54641908
2-[(2S,5R,6R)-6-(hydroxymethyl)-5-[(2-pyridin-3-ylacetyl)amino]oxan-2-yl]-N-(4-phenylphenyl)acetamide
CID 54639142
1-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-(4-phenyltriazol-1-yl)ethyl]oxan-3-yl]-3-(4-methoxyphenyl)urea
CID 54644052
N-(cyclohexylmethyl)-2-[(2R,5S,6S)-5-[(3-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]acetamide
CID 54644952
N-(cyclohexylmethyl)-2-[(2R,5R,6R)-5-[(3-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]acetamide
CID 54644951
1-[2-(hydroxymethyl)cyclopentyl]-3-(3-methoxyphenyl)urea
CID 103709893
2-[(2R,5R,6S)-5-(1,3-benzodioxol-5-ylcarbamoylamino)-6-(hydroxymethyl)oxan-2-yl]-N-[(1S)-1-phenylethyl]acetamide
CID 54641111

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[(3-methoxyphenyl)carbamoylamino]oxan-2-yl]-N-(4-phenylphenyl)acetamide?
The IUPAC name of 2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[(3-methoxyphenyl)carbamoylamino]oxan-2-yl]-N-(4-phenylphenyl)acetamide (CID 54640759) is 2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[(3-methoxyphenyl)carbamoylamino]oxan-2-yl]-N-(4-phenylphenyl)acetamide.
What is the SMILES notation for 2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[(3-methoxyphenyl)carbamoylamino]oxan-2-yl]-N-(4-phenylphenyl)acetamide?
The canonical SMILES for 2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[(3-methoxyphenyl)carbamoylamino]oxan-2-yl]-N-(4-phenylphenyl)acetamide is COc1cccc(NC(=O)N[C@H]2CC[C@H](CC(=O)Nc3ccc(-c4ccccc4)cc3)O[C@@H]2CO)c1.
What is the InChIKey of 2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[(3-methoxyphenyl)carbamoylamino]oxan-2-yl]-N-(4-phenylphenyl)acetamide?
The InChIKey is LTCMWRCKDZHFDM-UODIDJSMSA-N. The full InChI is InChI=1S/C28H31N3O5/c1-35-23-9-5-8-22(16-23)30-28(34)31-25-15-14-24(36-26(25)18-32)17-27(33)29-21-12-10-20(11-13-21)19-6-3-2-4-7-19/h2-13,16,24-26,32H,14-15,17-18H2,1H3,(H,29,33)(H2,30,31,34)/t24-,25+,26-/m1/s1.
What are the key properties of 2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[(3-methoxyphenyl)carbamoylamino]oxan-2-yl]-N-(4-phenylphenyl)acetamide?
2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[(3-methoxyphenyl)carbamoylamino]oxan-2-yl]-N-(4-phenylphenyl)acetamide has a molecular weight of 489.57 g/mol, XLogP of 4.42, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[(3-methoxyphenyl)carbamoylamino]oxan-2-yl]-N-(4-phenylphenyl)acetamide is sourced from PubChem (CID 54640759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).