2-[(2R,5R,6R)-6-(hydroxymethyl)-5-[(3-methoxyphenyl)carbamoylamino]oxan-2-yl]-N-phenylacetamide

C22H27N3O5 — CID 54645010

IUPAC2-[(2R,5R,6R)-6-(hydroxymethyl)-5-[(3-methoxyphenyl)carbamoylamino]oxan-2-yl]-N-phenylacetamide
SMILESCOc1cccc(NC(=O)N[C@@H]2CC[C@H](CC(=O)Nc3ccccc3)O[C@H]2CO)c1
InChIInChI=1S/C22H27N3O5/c1-29-17-9-5-8-16(12-17)24-22(28)25-19-11-10-18(30-20(19)14-26)13-21(27)23-15-6-3-2-4-7-15/h2-9,12,18-20,26H,10-11,13-14H2,1H3,(H,23,27)(H2,24,25,28)/t18-,19-,20+/m1/s1
InChIKeyORCQCPFPPURYAF-AQNXPRMDSA-N
MW413.47 g/mol
LogP2.75
Rot. Bonds7

About 2-[(2R,5R,6R)-6-(hydroxymethyl)-5-[(3-methoxyphenyl)carbamoylamino]oxan-2-yl]-N-phenylacetamide

2-[(2R,5R,6R)-6-(hydroxymethyl)-5-[(3-methoxyphenyl)carbamoylamino]oxan-2-yl]-N-phenylacetamide (PubChem CID 54645010) has the molecular formula C22H27N3O5 and a molecular weight of 413.47 g/mol. Its IUPAC name is 2-[(2R,5R,6R)-6-(hydroxymethyl)-5-[(3-methoxyphenyl)carbamoylamino]oxan-2-yl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[(2R,5R,6R)-6-(hydroxymethyl)-5-[(3-methoxyphenyl)carbamoylamino]oxan-2-yl]-N-phenylacetamide
PubChem CID54645010
Molecular FormulaC22H27N3O5
Molecular Weight413.47 g/mol
Exact Mass413.20
IUPAC Name2-[(2R,5R,6R)-6-(hydroxymethyl)-5-[(3-methoxyphenyl)carbamoylamino]oxan-2-yl]-N-phenylacetamide
SMILESCOc1cccc(NC(=O)N[C@@H]2CC[C@H](CC(=O)Nc3ccccc3)O[C@H]2CO)c1
InChIInChI=1S/C22H27N3O5/c1-29-17-9-5-8-16(12-17)24-22(28)25-19-11-10-18(30-20(19)14-26)13-21(27)23-15-6-3-2-4-7-15/h2-9,12,18-20,26H,10-11,13-14H2,1H3,(H,23,27)(H2,24,25,28)/t18-,19-,20+/m1/s1
InChIKeyORCQCPFPPURYAF-AQNXPRMDSA-N
XLogP2.75
TPSA108.92 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 52.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[(3-methoxyphenyl)carbamoylamino]oxan-2-yl]-N-(4-phenylphenyl)acetamide
CID 54640759
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
2-[(2S,5R,6R)-6-(hydroxymethyl)-5-(phenylcarbamoylamino)oxan-2-yl]-N-(pyridin-2-ylmethyl)acetamide
CID 54642650
N-(cyclohexylmethyl)-2-[(2R,5R,6R)-5-[(3-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]acetamide
CID 54644951
N-(cyclohexylmethyl)-2-[(2R,5S,6S)-5-[(3-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]acetamide
CID 54644952
1-[2-(hydroxymethyl)cyclopentyl]-3-(3-methoxyphenyl)urea
CID 103709893
N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]oxan-3-yl]cyclobutanecarboxamide
CID 54644273
N-(3-methoxyphenyl)-2-(oxan-2-yl)acetamide
CID 110422002
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,5R,6R)-6-(hydroxymethyl)-5-[(3-methoxyphenyl)carbamoylamino]oxan-2-yl]-N-phenylacetamide?
The IUPAC name of 2-[(2R,5R,6R)-6-(hydroxymethyl)-5-[(3-methoxyphenyl)carbamoylamino]oxan-2-yl]-N-phenylacetamide (CID 54645010) is 2-[(2R,5R,6R)-6-(hydroxymethyl)-5-[(3-methoxyphenyl)carbamoylamino]oxan-2-yl]-N-phenylacetamide.
What is the SMILES notation for 2-[(2R,5R,6R)-6-(hydroxymethyl)-5-[(3-methoxyphenyl)carbamoylamino]oxan-2-yl]-N-phenylacetamide?
The canonical SMILES for 2-[(2R,5R,6R)-6-(hydroxymethyl)-5-[(3-methoxyphenyl)carbamoylamino]oxan-2-yl]-N-phenylacetamide is COc1cccc(NC(=O)N[C@@H]2CC[C@H](CC(=O)Nc3ccccc3)O[C@H]2CO)c1.
What is the InChIKey of 2-[(2R,5R,6R)-6-(hydroxymethyl)-5-[(3-methoxyphenyl)carbamoylamino]oxan-2-yl]-N-phenylacetamide?
The InChIKey is ORCQCPFPPURYAF-AQNXPRMDSA-N. The full InChI is InChI=1S/C22H27N3O5/c1-29-17-9-5-8-16(12-17)24-22(28)25-19-11-10-18(30-20(19)14-26)13-21(27)23-15-6-3-2-4-7-15/h2-9,12,18-20,26H,10-11,13-14H2,1H3,(H,23,27)(H2,24,25,28)/t18-,19-,20+/m1/s1.
What are the key properties of 2-[(2R,5R,6R)-6-(hydroxymethyl)-5-[(3-methoxyphenyl)carbamoylamino]oxan-2-yl]-N-phenylacetamide?
2-[(2R,5R,6R)-6-(hydroxymethyl)-5-[(3-methoxyphenyl)carbamoylamino]oxan-2-yl]-N-phenylacetamide has a molecular weight of 413.47 g/mol, XLogP of 2.75, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,5R,6R)-6-(hydroxymethyl)-5-[(3-methoxyphenyl)carbamoylamino]oxan-2-yl]-N-phenylacetamide is sourced from PubChem (CID 54645010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).