(2S)-N-[(6S)-6-(anilinocarbamoyl)-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazin-3-yl]-2-(methylamino)propanamide;2,2,2-trifluoroacetic acid

C20H26F3N5O6 — CID 146026954

IUPAC(2S)-N-[(6S)-6-(anilinocarbamoyl)-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazin-3-yl]-2-(methylamino)propanamide;2,2,2-trifluoroacetic acid
SMILESCN[C@@H](C)C(=O)NC1COC2CC[C@@H](C(=O)NNc3ccccc3)N2C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C18H25N5O4.C2HF3O2/c1-11(19-2)16(24)20-13-10-27-15-9-8-14(23(15)18(13)26)17(25)22-21-12-6-4-3-5-7-12;3-2(4,5)1(6)7/h3-7,11,13-15,19,21H,8-10H2,1-2H3,(H,20,24)(H,22,25);(H,6,7)/t11-,13?,14-,15?;/m0./s1
InChIKeyKIHAMAIHCNETOD-GMWNIWNXSA-N
MW489.45 g/mol
LogP0.20
Rot. Bonds6

About (2S)-N-[(6S)-6-(anilinocarbamoyl)-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazin-3-yl]-2-(methylamino)propanamide;2,2,2-trifluoroacetic acid

(2S)-N-[(6S)-6-(anilinocarbamoyl)-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazin-3-yl]-2-(methylamino)propanamide;2,2,2-trifluoroacetic acid (PubChem CID 146026954) has the molecular formula C20H26F3N5O6 and a molecular weight of 489.45 g/mol. Its IUPAC name is (2S)-N-[(6S)-6-(anilinocarbamoyl)-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazin-3-yl]-2-(methylamino)propanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-N-[(6S)-6-(anilinocarbamoyl)-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazin-3-yl]-2-(methylamino)propanamide;2,2,2-trifluoroacetic acid
PubChem CID146026954
Molecular FormulaC20H26F3N5O6
Molecular Weight489.45 g/mol
Exact Mass489.18
IUPAC Name(2S)-N-[(6S)-6-(anilinocarbamoyl)-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazin-3-yl]-2-(methylamino)propanamide;2,2,2-trifluoroacetic acid
SMILESCN[C@@H](C)C(=O)NC1COC2CC[C@@H](C(=O)NNc3ccccc3)N2C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C18H25N5O4.C2HF3O2/c1-11(19-2)16(24)20-13-10-27-15-9-8-14(23(15)18(13)26)17(25)22-21-12-6-4-3-5-7-12;3-2(4,5)1(6)7/h3-7,11,13-15,19,21H,8-10H2,1-2H3,(H,20,24)(H,22,25);(H,6,7)/t11-,13?,14-,15?;/m0./s1
InChIKeyKIHAMAIHCNETOD-GMWNIWNXSA-N
XLogP0.20
TPSA149.10 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.45
LogP ≤ 50.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(6S)-6-(anilinocarbamoyl)-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazin-3-yl]-2-(methylamino)propanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-N-[(6S)-6-(anilinocarbamoyl)-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazin-3-yl]-2-(methylamino)propanamide;2,2,2-trifluoroacetic acid (CID 146026954) is (2S)-N-[(6S)-6-(anilinocarbamoyl)-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazin-3-yl]-2-(methylamino)propanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-N-[(6S)-6-(anilinocarbamoyl)-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazin-3-yl]-2-(methylamino)propanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-N-[(6S)-6-(anilinocarbamoyl)-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazin-3-yl]-2-(methylamino)propanamide;2,2,2-trifluoroacetic acid is CN[C@@H](C)C(=O)NC1COC2CC[C@@H](C(=O)NNc3ccccc3)N2C1=O.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-N-[(6S)-6-(anilinocarbamoyl)-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazin-3-yl]-2-(methylamino)propanamide;2,2,2-trifluoroacetic acid?
The InChIKey is KIHAMAIHCNETOD-GMWNIWNXSA-N. The full InChI is InChI=1S/C18H25N5O4.C2HF3O2/c1-11(19-2)16(24)20-13-10-27-15-9-8-14(23(15)18(13)26)17(25)22-21-12-6-4-3-5-7-12;3-2(4,5)1(6)7/h3-7,11,13-15,19,21H,8-10H2,1-2H3,(H,20,24)(H,22,25);(H,6,7)/t11-,13?,14-,15?;/m0./s1.
What are the key properties of (2S)-N-[(6S)-6-(anilinocarbamoyl)-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazin-3-yl]-2-(methylamino)propanamide;2,2,2-trifluoroacetic acid?
(2S)-N-[(6S)-6-(anilinocarbamoyl)-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazin-3-yl]-2-(methylamino)propanamide;2,2,2-trifluoroacetic acid has a molecular weight of 489.45 g/mol, XLogP of 0.20, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(6S)-6-(anilinocarbamoyl)-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazin-3-yl]-2-(methylamino)propanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146026954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).