2-[3-[(2S)-3-[[(3R)-8-[[(3S)-1,3-dimethyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl]sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]phenyl]sulfonylacetamide

C28H39N5O9S2 — CID 139485749

IUPAC2-[3-[(2S)-3-[[(3R)-8-[[(3S)-1,3-dimethyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl]sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]phenyl]sulfonylacetamide
SMILESC[C@H]1CN(C)c2cc(S(=O)(=O)N3CCC4(CC3)C[C@@H](NC[C@H](O)COc3cccc(S(=O)(=O)CC(N)=O)c3)CO4)cnc2O1
InChIInChI=1S/C28H39N5O9S2/c1-19-15-32(2)25-11-24(14-31-27(25)42-19)44(38,39)33-8-6-28(7-9-33)12-20(16-41-28)30-13-21(34)17-40-22-4-3-5-23(10-22)43(36,37)18-26(29)35/h3-5,10-11,14,19-21,30,34H,6-9,12-13,15-18H2,1-2H3,(H2,29,35)/t19-,20+,21-/m0/s1
InChIKeyXPTMNOCGIHTZIW-HBMCJLEFSA-N
MW653.78 g/mol
LogP-0.10
Rot. Bonds11

About 2-[3-[(2S)-3-[[(3R)-8-[[(3S)-1,3-dimethyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl]sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]phenyl]sulfonylacetamide

2-[3-[(2S)-3-[[(3R)-8-[[(3S)-1,3-dimethyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl]sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]phenyl]sulfonylacetamide (PubChem CID 139485749) has the molecular formula C28H39N5O9S2 and a molecular weight of 653.78 g/mol. Its IUPAC name is 2-[3-[(2S)-3-[[(3R)-8-[[(3S)-1,3-dimethyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl]sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]phenyl]sulfonylacetamide.

Molecular Properties

Compound Name2-[3-[(2S)-3-[[(3R)-8-[[(3S)-1,3-dimethyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl]sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]phenyl]sulfonylacetamide
PubChem CID139485749
Molecular FormulaC28H39N5O9S2
Molecular Weight653.78 g/mol
Exact Mass653.22
IUPAC Name2-[3-[(2S)-3-[[(3R)-8-[[(3S)-1,3-dimethyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl]sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]phenyl]sulfonylacetamide
SMILESC[C@H]1CN(C)c2cc(S(=O)(=O)N3CCC4(CC3)C[C@@H](NC[C@H](O)COc3cccc(S(=O)(=O)CC(N)=O)c3)CO4)cnc2O1
InChIInChI=1S/C28H39N5O9S2/c1-19-15-32(2)25-11-24(14-31-27(25)42-19)44(38,39)33-8-6-28(7-9-33)12-20(16-41-28)30-13-21(34)17-40-22-4-3-5-23(10-22)43(36,37)18-26(29)35/h3-5,10-11,14,19-21,30,34H,6-9,12-13,15-18H2,1-2H3,(H2,29,35)/t19-,20+,21-/m0/s1
InChIKeyXPTMNOCGIHTZIW-HBMCJLEFSA-N
XLogP-0.10
TPSA190.69 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.78
LogP ≤ 5-0.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 2-[3-[(2S)-3-[[(3R)-8-[[(3S)-1,3-dimethyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl]sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]phenyl]sulfonylacetamide with MolForge

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Related Compounds

3-[3-[[8-[(1,3-dimethyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide
CID 138680543
3-[2-hydroxy-3-[[8-[(1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]benzenesulfonamide
CID 138680670
3-[2-hydroxy-3-[[(3R)-8-[(1,3,3-trimethyl-2H-pyrido[2,3-b][1,4]oxazin-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide
CID 138681819
3-[(2S)-2-hydroxy-3-[[(3R)-8-[(1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide
CID 138681241
3-[3-[2-hydroxy-3-[(8-quinolin-3-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)amino]propoxy]phenyl]sulfonylpropanamide
CID 139485931
1-[3-[1-(hydroxymethyl)cyclopropyl]sulfonylphenoxy]-3-[[(3R)-8-[(1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propan-2-ol
CID 139509353
N-(2,2-difluoroethyl)-3-[(2S)-2-hydroxy-3-[[(3R)-8-[(1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]benzenesulfonamide
CID 138680932
1-(3-methylsulfonylphenoxy)-3-[[(3S)-8-quinolin-3-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propan-2-ol
CID 139509383
3-[2-hydroxy-3-[[(3S)-8-quinolin-3-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide
CID 138681376
(2S)-1-(3-propan-2-ylsulfonylphenoxy)-3-[[(3R)-8-quinolin-3-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propan-2-ol
CID 139486222
1-(3-cyclopropylsulfonylphenoxy)-3-[[8-[(1-ethyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propan-2-ol
CID 139486080
3-[(2S)-2-hydroxy-3-[[8-(3-methylimidazo[4,5-b]pyridin-6-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide
CID 175065239

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2S)-3-[[(3R)-8-[[(3S)-1,3-dimethyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl]sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]phenyl]sulfonylacetamide?
The IUPAC name of 2-[3-[(2S)-3-[[(3R)-8-[[(3S)-1,3-dimethyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl]sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]phenyl]sulfonylacetamide (CID 139485749) is 2-[3-[(2S)-3-[[(3R)-8-[[(3S)-1,3-dimethyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl]sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]phenyl]sulfonylacetamide.
What is the SMILES notation for 2-[3-[(2S)-3-[[(3R)-8-[[(3S)-1,3-dimethyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl]sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]phenyl]sulfonylacetamide?
The canonical SMILES for 2-[3-[(2S)-3-[[(3R)-8-[[(3S)-1,3-dimethyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl]sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]phenyl]sulfonylacetamide is C[C@H]1CN(C)c2cc(S(=O)(=O)N3CCC4(CC3)C[C@@H](NC[C@H](O)COc3cccc(S(=O)(=O)CC(N)=O)c3)CO4)cnc2O1.
What is the InChIKey of 2-[3-[(2S)-3-[[(3R)-8-[[(3S)-1,3-dimethyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl]sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]phenyl]sulfonylacetamide?
The InChIKey is XPTMNOCGIHTZIW-HBMCJLEFSA-N. The full InChI is InChI=1S/C28H39N5O9S2/c1-19-15-32(2)25-11-24(14-31-27(25)42-19)44(38,39)33-8-6-28(7-9-33)12-20(16-41-28)30-13-21(34)17-40-22-4-3-5-23(10-22)43(36,37)18-26(29)35/h3-5,10-11,14,19-21,30,34H,6-9,12-13,15-18H2,1-2H3,(H2,29,35)/t19-,20+,21-/m0/s1.
What are the key properties of 2-[3-[(2S)-3-[[(3R)-8-[[(3S)-1,3-dimethyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl]sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]phenyl]sulfonylacetamide?
2-[3-[(2S)-3-[[(3R)-8-[[(3S)-1,3-dimethyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl]sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]phenyl]sulfonylacetamide has a molecular weight of 653.78 g/mol, XLogP of -0.10, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2S)-3-[[(3R)-8-[[(3S)-1,3-dimethyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl]sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]phenyl]sulfonylacetamide is sourced from PubChem (CID 139485749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).