(3S)-2-methyl-3-[[2-(methylamino)acetyl]amino]-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide;1,2,3,4-tetrahydronaphthalene

C22H32N4O4 — CID 144636474

IUPAC(3S)-2-methyl-3-[[2-(methylamino)acetyl]amino]-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide;1,2,3,4-tetrahydronaphthalene
SMILESCNCC(=O)N[C@@H]1C(=O)N2C(CCC2C(N)=O)OC1C.c1ccc2c(c1)CCCC2
InChIInChI=1S/C12H20N4O4.C10H12/c1-6-10(15-8(17)5-14-2)12(19)16-7(11(13)18)3-4-9(16)20-6;1-2-6-10-8-4-3-7-9(10)5-1/h6-7,9-10,14H,3-5H2,1-2H3,(H2,13,18)(H,15,17);1-2,5-6H,3-4,7-8H2/t6?,7?,9?,10-;/m0./s1
InChIKeyZETWAPYTFZSSRP-JVSXBMGJSA-N
MW416.52 g/mol
LogP0.48
Rot. Bonds4

About (3S)-2-methyl-3-[[2-(methylamino)acetyl]amino]-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide;1,2,3,4-tetrahydronaphthalene

(3S)-2-methyl-3-[[2-(methylamino)acetyl]amino]-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide;1,2,3,4-tetrahydronaphthalene (PubChem CID 144636474) has the molecular formula C22H32N4O4 and a molecular weight of 416.52 g/mol. Its IUPAC name is (3S)-2-methyl-3-[[2-(methylamino)acetyl]amino]-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide;1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name(3S)-2-methyl-3-[[2-(methylamino)acetyl]amino]-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide;1,2,3,4-tetrahydronaphthalene
PubChem CID144636474
Molecular FormulaC22H32N4O4
Molecular Weight416.52 g/mol
Exact Mass416.24
IUPAC Name(3S)-2-methyl-3-[[2-(methylamino)acetyl]amino]-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide;1,2,3,4-tetrahydronaphthalene
SMILESCNCC(=O)N[C@@H]1C(=O)N2C(CCC2C(N)=O)OC1C.c1ccc2c(c1)CCCC2
InChIInChI=1S/C12H20N4O4.C10H12/c1-6-10(15-8(17)5-14-2)12(19)16-7(11(13)18)3-4-9(16)20-6;1-2-6-10-8-4-3-7-9(10)5-1/h6-7,9-10,14H,3-5H2,1-2H3,(H2,13,18)(H,15,17);1-2,5-6H,3-4,7-8H2/t6?,7?,9?,10-;/m0./s1
InChIKeyZETWAPYTFZSSRP-JVSXBMGJSA-N
XLogP0.48
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 50.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3S)-2-methyl-3-[[2-(methylamino)acetyl]amino]-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide;1,2,3,4-tetrahydronaphthalene with MolForge

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Related Compounds

ethane;(3S)-3-[[2-(methylamino)acetyl]amino]-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide;1,2,3,4-tetrahydronaphthalene
CID 144636410
(4S,7R,9aS)-4-[[2-(methylamino)acetyl]amino]-5-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]oxazepine-7-carboxamide
CID 90201993
(2R,3S,8aS)-2-methyl-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide
CID 146026949
(2R,8aS)-N-benzhydryl-2-methyl-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide
CID 126712468
1-formyl-5-[3-[2-[[2-(methylamino)acetyl]amino]propyl]-1H-indol-2-yl]pyrrolidine-2-carboxamide;1,2,3,4-tetrahydronaphthalene
CID 144973523
2-(methylamino)-N-(2-oxo-1-phenylpiperidin-3-yl)acetamide
CID 119787596
(8aS)-3-[[(2R)-2-methylbutanoyl]amino]-4-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide
CID 160566397
3,4-dihydro-2H-chromene;5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3,8-dicarboxamide
CID 171789851
(3S)-3-amino-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide
CID 144973606
(3R)-2-[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 98752081
1-[2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide
CID 156857207
(2S)-5-oxo-1-phenylpyrrolidine-2-carboxamide
CID 134861017

Frequently Asked Questions

What is the IUPAC name of (3S)-2-methyl-3-[[2-(methylamino)acetyl]amino]-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide;1,2,3,4-tetrahydronaphthalene?
The IUPAC name of (3S)-2-methyl-3-[[2-(methylamino)acetyl]amino]-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide;1,2,3,4-tetrahydronaphthalene (CID 144636474) is (3S)-2-methyl-3-[[2-(methylamino)acetyl]amino]-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide;1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for (3S)-2-methyl-3-[[2-(methylamino)acetyl]amino]-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide;1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for (3S)-2-methyl-3-[[2-(methylamino)acetyl]amino]-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide;1,2,3,4-tetrahydronaphthalene is CNCC(=O)N[C@@H]1C(=O)N2C(CCC2C(N)=O)OC1C.c1ccc2c(c1)CCCC2.
What is the InChIKey of (3S)-2-methyl-3-[[2-(methylamino)acetyl]amino]-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide;1,2,3,4-tetrahydronaphthalene?
The InChIKey is ZETWAPYTFZSSRP-JVSXBMGJSA-N. The full InChI is InChI=1S/C12H20N4O4.C10H12/c1-6-10(15-8(17)5-14-2)12(19)16-7(11(13)18)3-4-9(16)20-6;1-2-6-10-8-4-3-7-9(10)5-1/h6-7,9-10,14H,3-5H2,1-2H3,(H2,13,18)(H,15,17);1-2,5-6H,3-4,7-8H2/t6?,7?,9?,10-;/m0./s1.
What are the key properties of (3S)-2-methyl-3-[[2-(methylamino)acetyl]amino]-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide;1,2,3,4-tetrahydronaphthalene?
(3S)-2-methyl-3-[[2-(methylamino)acetyl]amino]-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide;1,2,3,4-tetrahydronaphthalene has a molecular weight of 416.52 g/mol, XLogP of 0.48, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-methyl-3-[[2-(methylamino)acetyl]amino]-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide;1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 144636474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).