(2R,3S,8aS)-2-methyl-3-[[(2S)-2-(methylamino)propanoyl]amino]-N-naphthalen-1-yl-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide

C23H28N4O4 — CID 90190669

IUPAC(2R,3S,8aS)-2-methyl-3-[[(2S)-2-(methylamino)propanoyl]amino]-N-naphthalen-1-yl-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@@H]1C(=O)N2C(C(=O)Nc3cccc4ccccc34)CC[C@@H]2O[C@@H]1C
InChIInChI=1S/C23H28N4O4/c1-13(24-3)21(28)26-20-14(2)31-19-12-11-18(27(19)23(20)30)22(29)25-17-10-6-8-15-7-4-5-9-16(15)17/h4-10,13-14,18-20,24H,11-12H2,1-3H3,(H,25,29)(H,26,28)/t13-,14+,18?,19-,20-/m0/s1
InChIKeyRZJDMCUSSGJZOI-FVVJRULNSA-N
MW424.50 g/mol
LogP1.61
Rot. Bonds5

About (2R,3S,8aS)-2-methyl-3-[[(2S)-2-(methylamino)propanoyl]amino]-N-naphthalen-1-yl-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide

(2R,3S,8aS)-2-methyl-3-[[(2S)-2-(methylamino)propanoyl]amino]-N-naphthalen-1-yl-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide (PubChem CID 90190669) has the molecular formula C23H28N4O4 and a molecular weight of 424.50 g/mol. Its IUPAC name is (2R,3S,8aS)-2-methyl-3-[[(2S)-2-(methylamino)propanoyl]amino]-N-naphthalen-1-yl-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide.

Molecular Properties

Compound Name(2R,3S,8aS)-2-methyl-3-[[(2S)-2-(methylamino)propanoyl]amino]-N-naphthalen-1-yl-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide
PubChem CID90190669
Molecular FormulaC23H28N4O4
Molecular Weight424.50 g/mol
Exact Mass424.21
IUPAC Name(2R,3S,8aS)-2-methyl-3-[[(2S)-2-(methylamino)propanoyl]amino]-N-naphthalen-1-yl-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@@H]1C(=O)N2C(C(=O)Nc3cccc4ccccc34)CC[C@@H]2O[C@@H]1C
InChIInChI=1S/C23H28N4O4/c1-13(24-3)21(28)26-20-14(2)31-19-12-11-18(27(19)23(20)30)22(29)25-17-10-6-8-15-7-4-5-9-16(15)17/h4-10,13-14,18-20,24H,11-12H2,1-3H3,(H,25,29)(H,26,28)/t13-,14+,18?,19-,20-/m0/s1
InChIKeyRZJDMCUSSGJZOI-FVVJRULNSA-N
XLogP1.61
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,8aS)-2-methyl-3-[[(2S)-2-(methylamino)propanoyl]amino]-N-naphthalen-1-yl-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide?
The IUPAC name of (2R,3S,8aS)-2-methyl-3-[[(2S)-2-(methylamino)propanoyl]amino]-N-naphthalen-1-yl-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide (CID 90190669) is (2R,3S,8aS)-2-methyl-3-[[(2S)-2-(methylamino)propanoyl]amino]-N-naphthalen-1-yl-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide.
What is the SMILES notation for (2R,3S,8aS)-2-methyl-3-[[(2S)-2-(methylamino)propanoyl]amino]-N-naphthalen-1-yl-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide?
The canonical SMILES for (2R,3S,8aS)-2-methyl-3-[[(2S)-2-(methylamino)propanoyl]amino]-N-naphthalen-1-yl-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide is CN[C@@H](C)C(=O)N[C@@H]1C(=O)N2C(C(=O)Nc3cccc4ccccc34)CC[C@@H]2O[C@@H]1C.
What is the InChIKey of (2R,3S,8aS)-2-methyl-3-[[(2S)-2-(methylamino)propanoyl]amino]-N-naphthalen-1-yl-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide?
The InChIKey is RZJDMCUSSGJZOI-FVVJRULNSA-N. The full InChI is InChI=1S/C23H28N4O4/c1-13(24-3)21(28)26-20-14(2)31-19-12-11-18(27(19)23(20)30)22(29)25-17-10-6-8-15-7-4-5-9-16(15)17/h4-10,13-14,18-20,24H,11-12H2,1-3H3,(H,25,29)(H,26,28)/t13-,14+,18?,19-,20-/m0/s1.
What are the key properties of (2R,3S,8aS)-2-methyl-3-[[(2S)-2-(methylamino)propanoyl]amino]-N-naphthalen-1-yl-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide?
(2R,3S,8aS)-2-methyl-3-[[(2S)-2-(methylamino)propanoyl]amino]-N-naphthalen-1-yl-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide has a molecular weight of 424.50 g/mol, XLogP of 1.61, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,8aS)-2-methyl-3-[[(2S)-2-(methylamino)propanoyl]amino]-N-naphthalen-1-yl-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide is sourced from PubChem (CID 90190669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).