2-[(2S,5R,6S)-6-(hydroxymethyl)-5-[(2-morpholin-4-ylacetyl)amino]oxan-2-yl]-N-[(1R)-1-phenylethyl]acetamide

C22H33N3O5 — CID 54639688

IUPAC2-[(2S,5R,6S)-6-(hydroxymethyl)-5-[(2-morpholin-4-ylacetyl)amino]oxan-2-yl]-N-[(1R)-1-phenylethyl]acetamide
SMILESC[C@@H](NC(=O)C[C@@H]1CC[C@@H](NC(=O)CN2CCOCC2)[C@@H](CO)O1)c1ccccc1
InChIInChI=1S/C22H33N3O5/c1-16(17-5-3-2-4-6-17)23-21(27)13-18-7-8-19(20(15-26)30-18)24-22(28)14-25-9-11-29-12-10-25/h2-6,16,18-20,26H,7-15H2,1H3,(H,23,27)(H,24,28)/t16-,18+,19-,20-/m1/s1
InChIKeyVZQKOZAJNGTVKC-GSEOLPGOSA-N
MW419.52 g/mol
LogP0.61
Rot. Bonds8

About 2-[(2S,5R,6S)-6-(hydroxymethyl)-5-[(2-morpholin-4-ylacetyl)amino]oxan-2-yl]-N-[(1R)-1-phenylethyl]acetamide

2-[(2S,5R,6S)-6-(hydroxymethyl)-5-[(2-morpholin-4-ylacetyl)amino]oxan-2-yl]-N-[(1R)-1-phenylethyl]acetamide (PubChem CID 54639688) has the molecular formula C22H33N3O5 and a molecular weight of 419.52 g/mol. Its IUPAC name is 2-[(2S,5R,6S)-6-(hydroxymethyl)-5-[(2-morpholin-4-ylacetyl)amino]oxan-2-yl]-N-[(1R)-1-phenylethyl]acetamide.

Molecular Properties

Compound Name2-[(2S,5R,6S)-6-(hydroxymethyl)-5-[(2-morpholin-4-ylacetyl)amino]oxan-2-yl]-N-[(1R)-1-phenylethyl]acetamide
PubChem CID54639688
Molecular FormulaC22H33N3O5
Molecular Weight419.52 g/mol
Exact Mass419.24
IUPAC Name2-[(2S,5R,6S)-6-(hydroxymethyl)-5-[(2-morpholin-4-ylacetyl)amino]oxan-2-yl]-N-[(1R)-1-phenylethyl]acetamide
SMILESC[C@@H](NC(=O)C[C@@H]1CC[C@@H](NC(=O)CN2CCOCC2)[C@@H](CO)O1)c1ccccc1
InChIInChI=1S/C22H33N3O5/c1-16(17-5-3-2-4-6-17)23-21(27)13-18-7-8-19(20(15-26)30-18)24-22(28)14-25-9-11-29-12-10-25/h2-6,16,18-20,26H,7-15H2,1H3,(H,23,27)(H,24,28)/t16-,18+,19-,20-/m1/s1
InChIKeyVZQKOZAJNGTVKC-GSEOLPGOSA-N
XLogP0.61
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

L-Lyxonamide, 4-((2-((6-amino-1-oxohexyl)amino)-3-methyl-1-oxobutyl)amino)-2,4,5-trideoxy-N-(2-methyl-1-(((phenylmethyl)amino)carbonyl)propyl)-5-phenyl-2-((phenylmethyl)amino)-, (1(S),4(S))-
CID 460227
(3~{S},7~{S},8~{S})-7-oxidanyl-8-(phenylmethyl)-3-propan-2-yl-1,4,9-triazacyclohenicosane-2,5,10-trione
CID 145864195
2-[2-(Morpholine-4-sulfonylamino)-3-phenyl-propionylamino]-pent-4-enoic acid (1-cyclohexylmethyl-2,3-dihydroxy-5-methyl-hexyl)-amide
CID 10394329
(2S)-N-[(2S,3S,5S)-1-cyclohexyl-3,5-dihydroxyheptan-2-yl]-2-[[(2S)-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanoyl]amino]pent-4-enamide
CID 44322074
(2S)-N-[(2S,3S,5R)-1-cyclohexyl-3,5-dihydroxyheptan-2-yl]-2-[[(2S)-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanoyl]amino]pent-4-enamide
CID 44322084
6-Benzyl-3-butan-2-yl-9-(7,8-dihydroxy-6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone
CID 45359468
N-((1S,2S)-1-((S)-4-benzyl-3-oxopiperazin-2-yl)-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl)-1-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxamide
CID 44586456
cis-N,5-dibenzyl-6-oxomorpholine-3-carboxamide
CID 44417210
GSS(heptyl carbonyl)F-NH2
CID 9849592
2-Benzyl-N-[1-(1-cyclohexylmethyl-2,3-dihydroxy-5-methyl-hexylcarbamoyl)-2-dimethylamino-ethyl]-4-morpholin-4-yl-4-oxo-butyramide
CID 10031765
(2S)-N-[(6S,7R,8S)-1-cyclohexyl-7,8-dihydroxy-10-methylundecan-6-yl]-2-[[(2S)-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanoyl]amino]pent-4-enamide
CID 10055463
(2S)-N-[(4S,5R,6S)-4,5-dihydroxy-2-methyl-14-phenyltetradecan-6-yl]-2-[[(2S)-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanoyl]amino]pent-4-enamide
CID 10327594

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,5R,6S)-6-(hydroxymethyl)-5-[(2-morpholin-4-ylacetyl)amino]oxan-2-yl]-N-[(1R)-1-phenylethyl]acetamide?
The IUPAC name of 2-[(2S,5R,6S)-6-(hydroxymethyl)-5-[(2-morpholin-4-ylacetyl)amino]oxan-2-yl]-N-[(1R)-1-phenylethyl]acetamide (CID 54639688) is 2-[(2S,5R,6S)-6-(hydroxymethyl)-5-[(2-morpholin-4-ylacetyl)amino]oxan-2-yl]-N-[(1R)-1-phenylethyl]acetamide.
What is the SMILES notation for 2-[(2S,5R,6S)-6-(hydroxymethyl)-5-[(2-morpholin-4-ylacetyl)amino]oxan-2-yl]-N-[(1R)-1-phenylethyl]acetamide?
The canonical SMILES for 2-[(2S,5R,6S)-6-(hydroxymethyl)-5-[(2-morpholin-4-ylacetyl)amino]oxan-2-yl]-N-[(1R)-1-phenylethyl]acetamide is C[C@@H](NC(=O)C[C@@H]1CC[C@@H](NC(=O)CN2CCOCC2)[C@@H](CO)O1)c1ccccc1.
What is the InChIKey of 2-[(2S,5R,6S)-6-(hydroxymethyl)-5-[(2-morpholin-4-ylacetyl)amino]oxan-2-yl]-N-[(1R)-1-phenylethyl]acetamide?
The InChIKey is VZQKOZAJNGTVKC-GSEOLPGOSA-N. The full InChI is InChI=1S/C22H33N3O5/c1-16(17-5-3-2-4-6-17)23-21(27)13-18-7-8-19(20(15-26)30-18)24-22(28)14-25-9-11-29-12-10-25/h2-6,16,18-20,26H,7-15H2,1H3,(H,23,27)(H,24,28)/t16-,18+,19-,20-/m1/s1.
What are the key properties of 2-[(2S,5R,6S)-6-(hydroxymethyl)-5-[(2-morpholin-4-ylacetyl)amino]oxan-2-yl]-N-[(1R)-1-phenylethyl]acetamide?
2-[(2S,5R,6S)-6-(hydroxymethyl)-5-[(2-morpholin-4-ylacetyl)amino]oxan-2-yl]-N-[(1R)-1-phenylethyl]acetamide has a molecular weight of 419.52 g/mol, XLogP of 0.61, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,5R,6S)-6-(hydroxymethyl)-5-[(2-morpholin-4-ylacetyl)amino]oxan-2-yl]-N-[(1R)-1-phenylethyl]acetamide is sourced from PubChem (CID 54639688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).