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

C26H34N4O5 — CID 54625536

IUPAC4-[(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
SMILESCC(=O)N(C)C[C@H]1Oc2ncc(-c3ccc(C(=O)N(C)C)cc3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C
InChIInChI=1S/C26H34N4O5/c1-16-13-30(17(2)15-31)26(34)22-11-21(19-7-9-20(10-8-19)25(33)28(4)5)12-27-24(22)35-23(16)14-29(6)18(3)32/h7-12,16-17,23,31H,13-15H2,1-6H3/t16-,17+,23+/m0/s1
InChIKeyUXAVTYRKUWRXOV-YGKZAACZSA-N
MW482.58 g/mol
LogP2.15
Rot. Bonds6

About 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

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 (PubChem CID 54625536) has the molecular formula C26H34N4O5 and a molecular weight of 482.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID54625536
Molecular FormulaC26H34N4O5
Molecular Weight482.58 g/mol
Exact Mass482.25
IUPAC Name4-[(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
SMILESCC(=O)N(C)C[C@H]1Oc2ncc(-c3ccc(C(=O)N(C)C)cc3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C
InChIInChI=1S/C26H34N4O5/c1-16-13-30(17(2)15-31)26(34)22-11-21(19-7-9-20(10-8-19)25(33)28(4)5)12-27-24(22)35-23(16)14-29(6)18(3)32/h7-12,16-17,23,31H,13-15H2,1-6H3/t16-,17+,23+/m0/s1
InChIKeyUXAVTYRKUWRXOV-YGKZAACZSA-N
XLogP2.15
TPSA103.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[(2R,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-methylacetamide
CID 54623150
4-fluoro-N-[[(2S,3S)-8-(4-fluorophenyl)-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-methylbenzamide
CID 54622872
N-[[(2R,3R)-8-[4-(dimethylcarbamoyl)phenyl]-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-methylpyridine-3-carboxamide
CID 54627650
N-[[(2R,3S)-8-(4-cyanophenyl)-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-methylacetamide
CID 54622381
4-fluoro-N-[[(2S,3R)-5-[(2S)-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 54628660
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-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-pyridin-3-yl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylacetamide
CID 54624390
4-fluoro-N-[[(2S,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-methylbenzamide
CID 54627931
N-[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-(2-methylphenyl)-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylacetamide
CID 54622154
N-[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-(2-methylphenyl)-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylacetamide
CID 54622152
N-[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-8-(2-methoxyphenyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylacetamide
CID 46903510
N-[[(2S,3R)-8-(2-fluorophenyl)-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-methylacetamide
CID 54624367

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)N(C)C[C@H]1Oc2ncc(-c3ccc(C(=O)N(C)C)cc3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C.
What is the InChIKey of 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?
The InChIKey is UXAVTYRKUWRXOV-YGKZAACZSA-N. The full InChI is InChI=1S/C26H34N4O5/c1-16-13-30(17(2)15-31)26(34)22-11-21(19-7-9-20(10-8-19)25(33)28(4)5)12-27-24(22)35-23(16)14-29(6)18(3)32/h7-12,16-17,23,31H,13-15H2,1-6H3/t16-,17+,23+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 482.58 g/mol, XLogP of 2.15, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 54625536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).