2-[(3S,6aS,8S,10aS)-3-hydroxy-1-(2-phenylacetyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(2,3-dihydro-1H-inden-2-yl)acetamide

C28H34N2O5 — CID 54657632

IUPAC2-[(3S,6aS,8S,10aS)-3-hydroxy-1-(2-phenylacetyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(2,3-dihydro-1H-inden-2-yl)acetamide
SMILESO=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)Cc2ccccc2)O1)NC1Cc2ccccc2C1
InChIInChI=1S/C28H34N2O5/c31-23-16-30(28(33)12-19-6-2-1-3-7-19)25-11-10-24(35-26(25)18-34-17-23)15-27(32)29-22-13-20-8-4-5-9-21(20)14-22/h1-9,22-26,31H,10-18H2,(H,29,32)/t23-,24-,25-,26+/m0/s1
InChIKeyJKLIXGQQXOXZKK-ASDGIDEWSA-N
MW478.59 g/mol
LogP2.04
Rot. Bonds5

About 2-[(3S,6aS,8S,10aS)-3-hydroxy-1-(2-phenylacetyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(2,3-dihydro-1H-inden-2-yl)acetamide

2-[(3S,6aS,8S,10aS)-3-hydroxy-1-(2-phenylacetyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(2,3-dihydro-1H-inden-2-yl)acetamide (PubChem CID 54657632) has the molecular formula C28H34N2O5 and a molecular weight of 478.59 g/mol. Its IUPAC name is 2-[(3S,6aS,8S,10aS)-3-hydroxy-1-(2-phenylacetyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(2,3-dihydro-1H-inden-2-yl)acetamide.

Molecular Properties

Compound Name2-[(3S,6aS,8S,10aS)-3-hydroxy-1-(2-phenylacetyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(2,3-dihydro-1H-inden-2-yl)acetamide
PubChem CID54657632
Molecular FormulaC28H34N2O5
Molecular Weight478.59 g/mol
Exact Mass478.25
IUPAC Name2-[(3S,6aS,8S,10aS)-3-hydroxy-1-(2-phenylacetyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(2,3-dihydro-1H-inden-2-yl)acetamide
SMILESO=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)Cc2ccccc2)O1)NC1Cc2ccccc2C1
InChIInChI=1S/C28H34N2O5/c31-23-16-30(28(33)12-19-6-2-1-3-7-19)25-11-10-24(35-26(25)18-34-17-23)15-27(32)29-22-13-20-8-4-5-9-21(20)14-22/h1-9,22-26,31H,10-18H2,(H,29,32)/t23-,24-,25-,26+/m0/s1
InChIKeyJKLIXGQQXOXZKK-ASDGIDEWSA-N
XLogP2.04
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.59
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(3S,6aS,8S,10aS)-3-hydroxy-1-(2-phenylacetyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(2,3-dihydro-1H-inden-2-yl)acetamide with MolForge

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Related Compounds

(3S,6aR,8R,10aR)-8-[2-(2,3-dihydro-1H-inden-2-ylamino)-2-oxoethyl]-N-(4-fluorophenyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide
CID 54659618
(3R,6aS,8R,10aS)-N-(4-chlorophenyl)-8-[2-(2,3-dihydro-1H-inden-2-ylamino)-2-oxoethyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide
CID 54659037
2-[(3R,6aR,8R,10aR)-1-(1,3-benzodioxole-5-carbonyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(2,3-dihydro-1H-inden-2-yl)acetamide
CID 54659197
(3S,6aR,8S,10aR)-8-[2-(2,3-dihydro-1H-inden-2-ylamino)-2-oxoethyl]-3-hydroxy-N-[4-(trifluoromethyl)phenyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide
CID 54658137
2-[(3S,6aS,8S,10aS)-3-hydroxy-1-(pyridine-2-carbonyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-cyclobutylacetamide
CID 54658743
2-[(3S,6aR,8R,10aR)-3-hydroxy-1,2,3,4,6,6a,8,9,10,10a-decahydropyrano[2,3-c][1,5]oxazocin-8-yl]-N-(2,3-dihydro-1H-inden-2-yl)acetamide
CID 54658031
(3S,6aS,8S,10aS)-8-[2-[[(3S)-1-benzylpyrrolidin-3-yl]amino]-2-oxoethyl]-3-hydroxy-N-propyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide
CID 54658081
2-[(3S,6aS,8S,10aS)-3-hydroxy-1-propanoyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(4-phenoxyphenyl)methyl]acetamide
CID 54658339
2-[(3S,6aS,8S,10aS)-1-[(2-fluorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-cyclobutylacetamide
CID 54657831
2-[(3R,6aR,8R,10aR)-3-hydroxy-1-propanoyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-methylacetamide
CID 54658534
2-[(3R,6aR,8R,10aR)-1-benzoyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 54659262
2-[(3R,6aS,8R,10aS)-3-hydroxy-1-(pyrazine-2-carbonyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-benzylacetamide
CID 54660121

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,6aS,8S,10aS)-3-hydroxy-1-(2-phenylacetyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(2,3-dihydro-1H-inden-2-yl)acetamide?
The IUPAC name of 2-[(3S,6aS,8S,10aS)-3-hydroxy-1-(2-phenylacetyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(2,3-dihydro-1H-inden-2-yl)acetamide (CID 54657632) is 2-[(3S,6aS,8S,10aS)-3-hydroxy-1-(2-phenylacetyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(2,3-dihydro-1H-inden-2-yl)acetamide.
What is the SMILES notation for 2-[(3S,6aS,8S,10aS)-3-hydroxy-1-(2-phenylacetyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(2,3-dihydro-1H-inden-2-yl)acetamide?
The canonical SMILES for 2-[(3S,6aS,8S,10aS)-3-hydroxy-1-(2-phenylacetyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(2,3-dihydro-1H-inden-2-yl)acetamide is O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)Cc2ccccc2)O1)NC1Cc2ccccc2C1.
What is the InChIKey of 2-[(3S,6aS,8S,10aS)-3-hydroxy-1-(2-phenylacetyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(2,3-dihydro-1H-inden-2-yl)acetamide?
The InChIKey is JKLIXGQQXOXZKK-ASDGIDEWSA-N. The full InChI is InChI=1S/C28H34N2O5/c31-23-16-30(28(33)12-19-6-2-1-3-7-19)25-11-10-24(35-26(25)18-34-17-23)15-27(32)29-22-13-20-8-4-5-9-21(20)14-22/h1-9,22-26,31H,10-18H2,(H,29,32)/t23-,24-,25-,26+/m0/s1.
What are the key properties of 2-[(3S,6aS,8S,10aS)-3-hydroxy-1-(2-phenylacetyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(2,3-dihydro-1H-inden-2-yl)acetamide?
2-[(3S,6aS,8S,10aS)-3-hydroxy-1-(2-phenylacetyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(2,3-dihydro-1H-inden-2-yl)acetamide has a molecular weight of 478.59 g/mol, XLogP of 2.04, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,6aS,8S,10aS)-3-hydroxy-1-(2-phenylacetyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(2,3-dihydro-1H-inden-2-yl)acetamide is sourced from PubChem (CID 54657632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).