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

C28H37N3O6S — CID 53382799

IUPAC2-[(3S,6aS,8R,10aS)-1-(benzenesulfonyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(3R)-1-benzylpyrrolidin-3-yl]acetamide
SMILESO=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2S(=O)(=O)c2ccccc2)O1)N[C@@H]1CCN(Cc2ccccc2)C1
InChIInChI=1S/C28H37N3O6S/c32-23-18-31(38(34,35)25-9-5-2-6-10-25)26-12-11-24(37-27(26)20-36-19-23)15-28(33)29-22-13-14-30(17-22)16-21-7-3-1-4-8-21/h1-10,22-24,26-27,32H,11-20H2,(H,29,33)/t22-,23+,24-,26+,27-/m1/s1
InChIKeyPEBVBKWSSLGPIO-XCYZDHOTSA-N
MW543.69 g/mol
LogP1.77
Rot. Bonds7

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

2-[(3S,6aS,8R,10aS)-1-(benzenesulfonyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(3R)-1-benzylpyrrolidin-3-yl]acetamide (PubChem CID 53382799) has the molecular formula C28H37N3O6S and a molecular weight of 543.69 g/mol. Its IUPAC name is 2-[(3S,6aS,8R,10aS)-1-(benzenesulfonyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(3R)-1-benzylpyrrolidin-3-yl]acetamide.

Molecular Properties

Compound Name2-[(3S,6aS,8R,10aS)-1-(benzenesulfonyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(3R)-1-benzylpyrrolidin-3-yl]acetamide
PubChem CID53382799
Molecular FormulaC28H37N3O6S
Molecular Weight543.69 g/mol
Exact Mass543.24
IUPAC Name2-[(3S,6aS,8R,10aS)-1-(benzenesulfonyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(3R)-1-benzylpyrrolidin-3-yl]acetamide
SMILESO=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2S(=O)(=O)c2ccccc2)O1)N[C@@H]1CCN(Cc2ccccc2)C1
InChIInChI=1S/C28H37N3O6S/c32-23-18-31(38(34,35)25-9-5-2-6-10-25)26-12-11-24(37-27(26)20-36-19-23)15-28(33)29-22-13-14-30(17-22)16-21-7-3-1-4-8-21/h1-10,22-24,26-27,32H,11-20H2,(H,29,33)/t22-,23+,24-,26+,27-/m1/s1
InChIKeyPEBVBKWSSLGPIO-XCYZDHOTSA-N
XLogP1.77
TPSA108.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.69
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

N-[1-[3-[benzenesulfonyl(benzyl)amino]-2-hydroxypropyl]pyrrolidin-3-yl]cyclohexanecarboxamide
CID 45488274
(3S,6aS,8R,10aS)-8-[2-[[(3R)-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 53382788
2-[(3S,6aS,8R,10aS)-1-(4-fluorophenyl)sulfonyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(3R)-1-benzylpyrrolidin-3-yl]acetamide
CID 53382797
N-[(2-fluorophenyl)methyl]-2-[(2R,5S,6R)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]acetamide
CID 54644418
N-[(2-fluorophenyl)methyl]-2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]acetamide
CID 54644424
2-[(3R,6aR,8R,10aR)-1-(4-fluorophenyl)sulfonyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(cyclohexylmethyl)acetamide
CID 54657837
2-[(3S,6aR,8S,10aR)-1-(4-fluorophenyl)sulfonyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(cyclohexylmethyl)acetamide
CID 54657839
2-[(3R,6aS,8S,10aS)-1-(4-fluorophenyl)sulfonyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(cyclohexylmethyl)acetamide
CID 54657840
2-[(3S,6aR,8R,10aR)-1-(4-fluorophenyl)sulfonyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(cyclohexylmethyl)acetamide
CID 54657841
2-[(3R,6aS,8R,10aS)-1-(4-fluorophenyl)sulfonyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(cyclohexylmethyl)acetamide
CID 54657842
2-[(3S,6aS,8S,10aS)-1-(4-fluorophenyl)sulfonyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(cyclohexylmethyl)acetamide
CID 54657843
2-[(3S,6aS,8R,10aS)-3-hydroxy-1-(2-methylphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(2-chlorophenyl)methyl]acetamide
CID 54658042

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,6aS,8R,10aS)-1-(benzenesulfonyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(3R)-1-benzylpyrrolidin-3-yl]acetamide?
The IUPAC name of 2-[(3S,6aS,8R,10aS)-1-(benzenesulfonyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(3R)-1-benzylpyrrolidin-3-yl]acetamide (CID 53382799) is 2-[(3S,6aS,8R,10aS)-1-(benzenesulfonyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(3R)-1-benzylpyrrolidin-3-yl]acetamide.
What is the SMILES notation for 2-[(3S,6aS,8R,10aS)-1-(benzenesulfonyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(3R)-1-benzylpyrrolidin-3-yl]acetamide?
The canonical SMILES for 2-[(3S,6aS,8R,10aS)-1-(benzenesulfonyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(3R)-1-benzylpyrrolidin-3-yl]acetamide is O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2S(=O)(=O)c2ccccc2)O1)N[C@@H]1CCN(Cc2ccccc2)C1.
What is the InChIKey of 2-[(3S,6aS,8R,10aS)-1-(benzenesulfonyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(3R)-1-benzylpyrrolidin-3-yl]acetamide?
The InChIKey is PEBVBKWSSLGPIO-XCYZDHOTSA-N. The full InChI is InChI=1S/C28H37N3O6S/c32-23-18-31(38(34,35)25-9-5-2-6-10-25)26-12-11-24(37-27(26)20-36-19-23)15-28(33)29-22-13-14-30(17-22)16-21-7-3-1-4-8-21/h1-10,22-24,26-27,32H,11-20H2,(H,29,33)/t22-,23+,24-,26+,27-/m1/s1.
What are the key properties of 2-[(3S,6aS,8R,10aS)-1-(benzenesulfonyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(3R)-1-benzylpyrrolidin-3-yl]acetamide?
2-[(3S,6aS,8R,10aS)-1-(benzenesulfonyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(3R)-1-benzylpyrrolidin-3-yl]acetamide has a molecular weight of 543.69 g/mol, XLogP of 1.77, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,6aS,8R,10aS)-1-(benzenesulfonyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(3R)-1-benzylpyrrolidin-3-yl]acetamide is sourced from PubChem (CID 53382799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).