(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

C18H25N5O4 — CID 118478165

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
SMILESCN[C@@H](C)C(=O)NC1COC2CC[C@@H](C(=O)NNc3ccccc3)N2C1=O
InChIInChI=1S/C18H25N5O4/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/h3-7,11,13-15,19,21H,8-10H2,1-2H3,(H,20,24)(H,22,25)/t11-,13?,14-,15?/m0/s1
InChIKeyNDHJYKRVICZIGL-HQSMGLLHSA-N
MW375.43 g/mol
LogP-0.43
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

(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 (PubChem CID 118478165) has the molecular formula C18H25N5O4 and a molecular weight of 375.43 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.

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
PubChem CID118478165
Molecular FormulaC18H25N5O4
Molecular Weight375.43 g/mol
Exact Mass375.19
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
SMILESCN[C@@H](C)C(=O)NC1COC2CC[C@@H](C(=O)NNc3ccccc3)N2C1=O
InChIInChI=1S/C18H25N5O4/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/h3-7,11,13-15,19,21H,8-10H2,1-2H3,(H,20,24)(H,22,25)/t11-,13?,14-,15?/m0/s1
InChIKeyNDHJYKRVICZIGL-HQSMGLLHSA-N
XLogP-0.43
TPSA111.80 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 5-0.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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?
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 (CID 118478165) 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.
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?
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 is CN[C@@H](C)C(=O)NC1COC2CC[C@@H](C(=O)NNc3ccccc3)N2C1=O.
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?
The InChIKey is NDHJYKRVICZIGL-HQSMGLLHSA-N. The full InChI is InChI=1S/C18H25N5O4/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/h3-7,11,13-15,19,21H,8-10H2,1-2H3,(H,20,24)(H,22,25)/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?
(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 has a molecular weight of 375.43 g/mol, XLogP of -0.43, 6 rotatable bonds, 4 hydrogen bond donors, and 6 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 is sourced from PubChem (CID 118478165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).