3-[(2R,3S)-2-[[benzenesulfonyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-8-yl]-N,N-dimethylbenzamide

C30H36N4O6S — CID 54620146

IUPAC3-[(2R,3S)-2-[[benzenesulfonyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-8-yl]-N,N-dimethylbenzamide
SMILESC[C@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3cccc(C(=O)N(C)C)c3)cnc2O[C@H]1CN(C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H36N4O6S/c1-20-17-34(21(2)19-35)30(37)26-15-24(22-10-9-11-23(14-22)29(36)32(3)4)16-31-28(26)40-27(20)18-33(5)41(38,39)25-12-7-6-8-13-25/h6-16,20-21,27,35H,17-19H2,1-5H3/t20-,21-,27-/m0/s1
InChIKeyGYMQUQFWPBAZQS-IZVMNLJQSA-N
MW580.71 g/mol
LogP2.99
Rot. Bonds8

About 3-[(2R,3S)-2-[[benzenesulfonyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-8-yl]-N,N-dimethylbenzamide

3-[(2R,3S)-2-[[benzenesulfonyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-8-yl]-N,N-dimethylbenzamide (PubChem CID 54620146) has the molecular formula C30H36N4O6S and a molecular weight of 580.71 g/mol. Its IUPAC name is 3-[(2R,3S)-2-[[benzenesulfonyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-8-yl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[(2R,3S)-2-[[benzenesulfonyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-8-yl]-N,N-dimethylbenzamide
PubChem CID54620146
Molecular FormulaC30H36N4O6S
Molecular Weight580.71 g/mol
Exact Mass580.24
IUPAC Name3-[(2R,3S)-2-[[benzenesulfonyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-8-yl]-N,N-dimethylbenzamide
SMILESC[C@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3cccc(C(=O)N(C)C)c3)cnc2O[C@H]1CN(C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H36N4O6S/c1-20-17-34(21(2)19-35)30(37)26-15-24(22-10-9-11-23(14-22)29(36)32(3)4)16-31-28(26)40-27(20)18-33(5)41(38,39)25-12-7-6-8-13-25/h6-16,20-21,27,35H,17-19H2,1-5H3/t20-,21-,27-/m0/s1
InChIKeyGYMQUQFWPBAZQS-IZVMNLJQSA-N
XLogP2.99
TPSA120.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.71
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[(2R,3S)-2-[[benzenesulfonyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-8-yl]-N,N-dimethylbenzamide with MolForge

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Related Compounds

3-[(2S,3R)-2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-8-yl]-N,N-dimethylbenzamide
CID 54629883
3-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-2-[[(3-methoxyphenyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-8-yl]-N,N-dimethylbenzamide
CID 54624652
N-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-pyridin-4-yl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzenesulfonamide
CID 54625554
N-[[(2S,3S)-8-bromo-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzenesulfonamide
CID 46904241
(2S,3S)-2-[(dimethylamino)methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-phenyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
CID 54624394
N-[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-8-(4-methoxyphenyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide
CID 54628845
N-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-(4-methylphenyl)-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzamide
CID 54625711
N-[[(2S,3R)-8-[3-(dimethylamino)prop-1-ynyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzenesulfonamide
CID 54626347
4-[(2S,3S)-2-[[acetyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-8-yl]-N,N-dimethylbenzamide
CID 54625536
N-[[(2S,3R)-8-bromo-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-methoxy-N-methylbenzenesulfonamide
CID 46903812
N-[[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-8-(3-methoxyprop-1-ynyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzenesulfonamide
CID 54621941
N-[[(2S,3S)-8-[2-(2-fluorophenyl)ethynyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzenesulfonamide
CID 54620855

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,3S)-2-[[benzenesulfonyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-8-yl]-N,N-dimethylbenzamide?
The IUPAC name of 3-[(2R,3S)-2-[[benzenesulfonyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-8-yl]-N,N-dimethylbenzamide (CID 54620146) is 3-[(2R,3S)-2-[[benzenesulfonyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-8-yl]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[(2R,3S)-2-[[benzenesulfonyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-8-yl]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[(2R,3S)-2-[[benzenesulfonyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-8-yl]-N,N-dimethylbenzamide is C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3cccc(C(=O)N(C)C)c3)cnc2O[C@H]1CN(C)S(=O)(=O)c1ccccc1.
What is the InChIKey of 3-[(2R,3S)-2-[[benzenesulfonyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-8-yl]-N,N-dimethylbenzamide?
The InChIKey is GYMQUQFWPBAZQS-IZVMNLJQSA-N. The full InChI is InChI=1S/C30H36N4O6S/c1-20-17-34(21(2)19-35)30(37)26-15-24(22-10-9-11-23(14-22)29(36)32(3)4)16-31-28(26)40-27(20)18-33(5)41(38,39)25-12-7-6-8-13-25/h6-16,20-21,27,35H,17-19H2,1-5H3/t20-,21-,27-/m0/s1.
What are the key properties of 3-[(2R,3S)-2-[[benzenesulfonyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-8-yl]-N,N-dimethylbenzamide?
3-[(2R,3S)-2-[[benzenesulfonyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-8-yl]-N,N-dimethylbenzamide has a molecular weight of 580.71 g/mol, XLogP of 2.99, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,3S)-2-[[benzenesulfonyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-8-yl]-N,N-dimethylbenzamide is sourced from PubChem (CID 54620146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).