(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

C23H31N3O4 — CID 160566397

IUPAC(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
SMILESCC[C@@H](C)C(=O)NC1CO[C@H]2CCC(C(=O)NC3CCCc4ccccc43)N2C1=O
InChIInChI=1S/C23H31N3O4/c1-3-14(2)21(27)25-18-13-30-20-12-11-19(26(20)23(18)29)22(28)24-17-10-6-8-15-7-4-5-9-16(15)17/h4-5,7,9,14,17-20H,3,6,8,10-13H2,1-2H3,(H,24,28)(H,25,27)/t14-,17?,18?,19?,20+/m1/s1
InChIKeyIYJIZPSYCNGKJS-DJZMSRFASA-N
MW413.52 g/mol
LogP2.06
Rot. Bonds5

About (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

(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 (PubChem CID 160566397) has the molecular formula C23H31N3O4 and a molecular weight of 413.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID160566397
Molecular FormulaC23H31N3O4
Molecular Weight413.52 g/mol
Exact Mass413.23
IUPAC Name(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
SMILESCC[C@@H](C)C(=O)NC1CO[C@H]2CCC(C(=O)NC3CCCc4ccccc43)N2C1=O
InChIInChI=1S/C23H31N3O4/c1-3-14(2)21(27)25-18-13-30-20-12-11-19(26(20)23(18)29)22(28)24-17-10-6-8-15-7-4-5-9-16(15)17/h4-5,7,9,14,17-20H,3,6,8,10-13H2,1-2H3,(H,24,28)(H,25,27)/t14-,17?,18?,19?,20+/m1/s1
InChIKeyIYJIZPSYCNGKJS-DJZMSRFASA-N
XLogP2.06
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

5-[[(2R)-2-methylbutanoyl]amino]-6-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,3]diazocine-8-carboxamide
CID 159254340
(4S,11bS)-4-[[(2R)-2-methylbutanoyl]amino]-5-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4,7,11b-tetrahydro-2H-[1,3]oxazepino[2,3-a]isoindole-7-carboxamide
CID 148731104
(3S,8aS)-N-benzyl-3-[[(2R)-2-methylbutanoyl]amino]-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide;bis((3S,8aS)-3-[[(2R)-2-methylbutanoyl]amino]-N-(4-methylphenyl)-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide);(3S,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;(2R,3S,8aS)-2-methyl-3-[[(2R)-2-methylbutanoyl]amino]-N-naphthalen-1-yl-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide
CID 160899574
(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
2-methyl-3-(methylamino)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide
CID 79196084
(8R)-1-acetyl-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,3,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,3]diazocine-8-carboxamide
CID 166723351
1-acetyl-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,3,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,3]diazocine-8-carboxamide
CID 144636491
(4S,7R,9aS)-N-(3,4-dihydro-2H-chromen-4-yl)-4-[2-(methylamino)propanoylamino]-5-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]oxazepine-7-carboxamide
CID 118467914
(4S,9aR)-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2,3,4,7,8,9,9a-octahydropyrrolo[1,2-a][1,3]diazepine-7-carboxamide;formic acid
CID 146026932
(4S,7R,9aS)-4-[[(2R)-2-methylbutanoyl]amino]-5-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepine-7-carboxamide;tert-butyl N-[(2S)-1-[[(4S,7R,9aS)-5-oxo-7-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepin-4-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;1-deuterio-2,2,2-trifluoroethanone;ethane;methane
CID 165067150
(8aS)-N-benzyl-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide
CID 126712402
(4S,9aS)-4-[[(2R)-2-methylbutanoyl]amino]-N-naphthalen-1-yl-5-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]oxazepine-7-carboxamide
CID 146699407

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@@H](C)C(=O)NC1CO[C@H]2CCC(C(=O)NC3CCCc4ccccc43)N2C1=O.
What is the InChIKey of (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?
The InChIKey is IYJIZPSYCNGKJS-DJZMSRFASA-N. The full InChI is InChI=1S/C23H31N3O4/c1-3-14(2)21(27)25-18-13-30-20-12-11-19(26(20)23(18)29)22(28)24-17-10-6-8-15-7-4-5-9-16(15)17/h4-5,7,9,14,17-20H,3,6,8,10-13H2,1-2H3,(H,24,28)(H,25,27)/t14-,17?,18?,19?,20+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 413.52 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 160566397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).