(2R,3S,8aS)-2-methyl-3-[[(2R)-2-methylbutanoyl]amino]-4-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide;azane;tert-butyl N-[(2S)-1-[[(2S,3S)-2-hydroxy-9-methoxy-4-oxo-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]decan-3-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;(2S,3R)-3-hydroxy-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoic acid;1-isocyanonaphthalene;4-methylpentanal;2,2,2-trifluoroethanol

C87H131F3N10O19 — CID 160803852

About (2R,3S,8aS)-2-methyl-3-[[(2R)-2-methylbutanoyl]amino]-4-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide;azane;tert-butyl N-[(2S)-1-[[(2S,3S)-2-hydroxy-9-methoxy-4-oxo-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]decan-3-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;(2S,3R)-3-hydroxy-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoic acid;1-isocyanonaphthalene;4-methylpentanal;2,2,2-trifluoroethanol

(2R,3S,8aS)-2-methyl-3-[[(2R)-2-methylbutanoyl]amino]-4-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide;azane;tert-butyl N-[(2S)-1-[[(2S,3S)-2-hydroxy-9-methoxy-4-oxo-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]decan-3-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;(2S,3R)-3-hydroxy-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoic acid;1-isocyanonaphthalene;4-methylpentanal;2,2,2-trifluoroethanol (PubChem CID 160803852) has the molecular formula C87H131F3N10O19 and a molecular weight of 1678.05 g/mol. Its IUPAC name is (2R,3S,8aS)-2-methyl-3-[[(2R)-2-methylbutanoyl]amino]-4-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide;azane;tert-butyl N-[(2S)-1-[[(2S,3S)-2-hydroxy-9-methoxy-4-oxo-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]decan-3-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;(2S,3R)-3-hydroxy-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoic acid;1-isocyanonaphthalene;4-methylpentanal;2,2,2-trifluoroethanol.

Molecular Properties

• Compound Name: (2R,3S,8aS)-2-methyl-3-[[(2R)-2-methylbutanoyl]amino]-4-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide;azane;tert-butyl N-[(2S)-1-[[(2S,3S)-2-hydroxy-9-methoxy-4-oxo-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]decan-3-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;(2S,3R)-3-hydroxy-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoic acid;1-isocyanonaphthalene;4-methylpentanal;2,2,2-trifluoroethanol
• PubChem CID: 160803852
• Molecular Formula: C87H131F3N10O19
• Molecular Weight: 1678.05 g/mol
• Exact Mass: 1676.95
• IUPAC Name: (2R,3S,8aS)-2-methyl-3-[[(2R)-2-methylbutanoyl]amino]-4-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide;azane;tert-butyl N-[(2S)-1-[[(2S,3S)-2-hydroxy-9-methoxy-4-oxo-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]decan-3-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;(2S,3R)-3-hydroxy-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoic acid;1-isocyanonaphthalene;4-methylpentanal;2,2,2-trifluoroethanol
• SMILES: CC(C)CCC=O.CC[C@@H](C)C(=O)N[C@@H]1C(=O)N2C(C(=O)N[C@@H]3CCCc4ccccc43)CC[C@@H]2O[C@@H]1C.COC(C)CCC(CC(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)[C@H](C)O)C(=O)N[C@@H]1CCCc2ccccc21.C[C@@H](O)[C@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(=O)O.N.OCC(F)(F)F.[C-]#[N+]c1cccc2ccccc12
• InChI: InChI=1S/C31H49N3O7.C24H33N3O4.C13H24N2O6.C11H7N.C6H12O.C2H3F3O.H3N/c1-19(40-8)16-17-23(29(38)32-25-15-11-13-22-12-9-10-14-24(22)25)18-26(36)27(21(3)35)33-28(37)20(2)34(7)30(39)41-31(4,5)6;1-4-14(2)22(28)26-21-15(3)31-20-13-12-19(27(20)24(21)30)23(29)25-18-11-7-9-16-8-5-6-10-17(16)18;1-7(15(6)12(20)21-13(3,4)5)10(17)14-9(8(2)16)11(18)19;1-12-11-8-4-6-9-5-2-3-7-10(9)11;1-6(2)4-3-5-7;3-2(4,5)1-6;/h9-10,12,14,19-21,23,25,27,35H,11,13,15-18H2,1-8H3,(H,32,38)(H,33,37);5-6,8,10,14-15,18-21H,4,7,9,11-13H2,1-3H3,(H,25,29)(H,26,28);7-9,16H,1-6H3,(H,14,17)(H,18,19);2-8H;5-6H,3-4H2,1-2H3;6H,1H2;1H3/t19?,20-,21-,23?,25+,27-;14-,15-,18-,19?,20+,21+;7-,8+,9-;;;;/m010..../s1
• InChIKey: ANMACNJXZNMZDV-HJLIUCTGSA-N
• XLogP: 12.05
• TPSA: 414.84 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 19
• Rotatable Bonds: 26
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1678.05
LogP ≤ 5	12.05
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3S,8aS)-2-methyl-3-[[(2R)-2-methylbutanoyl]amino]-4-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide;azane;tert-butyl N-[(2S)-1-[[(2S,3S)-2-hydroxy-9-methoxy-4-oxo-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]decan-3-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;(2S,3R)-3-hydroxy-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoic acid;1-isocyanonaphthalene;4-methylpentanal;2,2,2-trifluoroethanol?

The IUPAC name of (2R,3S,8aS)-2-methyl-3-[[(2R)-2-methylbutanoyl]amino]-4-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide;azane;tert-butyl N-[(2S)-1-[[(2S,3S)-2-hydroxy-9-methoxy-4-oxo-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]decan-3-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;(2S,3R)-3-hydroxy-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoic acid;1-isocyanonaphthalene;4-methylpentanal;2,2,2-trifluoroethanol (CID 160803852) is (2R,3S,8aS)-2-methyl-3-[[(2R)-2-methylbutanoyl]amino]-4-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide;azane;tert-butyl N-[(2S)-1-[[(2S,3S)-2-hydroxy-9-methoxy-4-oxo-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]decan-3-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;(2S,3R)-3-hydroxy-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoic acid;1-isocyanonaphthalene;4-methylpentanal;2,2,2-trifluoroethanol.

What is the SMILES notation for (2R,3S,8aS)-2-methyl-3-[[(2R)-2-methylbutanoyl]amino]-4-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide;azane;tert-butyl N-[(2S)-1-[[(2S,3S)-2-hydroxy-9-methoxy-4-oxo-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]decan-3-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;(2S,3R)-3-hydroxy-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoic acid;1-isocyanonaphthalene;4-methylpentanal;2,2,2-trifluoroethanol?

The canonical SMILES for (2R,3S,8aS)-2-methyl-3-[[(2R)-2-methylbutanoyl]amino]-4-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide;azane;tert-butyl N-[(2S)-1-[[(2S,3S)-2-hydroxy-9-methoxy-4-oxo-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]decan-3-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;(2S,3R)-3-hydroxy-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoic acid;1-isocyanonaphthalene;4-methylpentanal;2,2,2-trifluoroethanol is CC(C)CCC=O.CC[C@@H](C)C(=O)N[C@@H]1C(=O)N2C(C(=O)N[C@@H]3CCCc4ccccc43)CC[C@@H]2O[C@@H]1C.COC(C)CCC(CC(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)[C@H](C)O)C(=O)N[C@@H]1CCCc2ccccc21.C[C@@H](O)[C@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(=O)O.N.OCC(F)(F)F.[C-]#[N+]c1cccc2ccccc12.

What is the InChIKey of (2R,3S,8aS)-2-methyl-3-[[(2R)-2-methylbutanoyl]amino]-4-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide;azane;tert-butyl N-[(2S)-1-[[(2S,3S)-2-hydroxy-9-methoxy-4-oxo-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]decan-3-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;(2S,3R)-3-hydroxy-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoic acid;1-isocyanonaphthalene;4-methylpentanal;2,2,2-trifluoroethanol?

The InChIKey is ANMACNJXZNMZDV-HJLIUCTGSA-N. The full InChI is InChI=1S/C31H49N3O7.C24H33N3O4.C13H24N2O6.C11H7N.C6H12O.C2H3F3O.H3N/c1-19(40-8)16-17-23(29(38)32-25-15-11-13-22-12-9-10-14-24(22)25)18-26(36)27(21(3)35)33-28(37)20(2)34(7)30(39)41-31(4,5)6;1-4-14(2)22(28)26-21-15(3)31-20-13-12-19(27(20)24(21)30)23(29)25-18-11-7-9-16-8-5-6-10-17(16)18;1-7(15(6)12(20)21-13(3,4)5)10(17)14-9(8(2)16)11(18)19;1-12-11-8-4-6-9-5-2-3-7-10(9)11;1-6(2)4-3-5-7;3-2(4,5)1-6;/h9-10,12,14,19-21,23,25,27,35H,11,13,15-18H2,1-8H3,(H,32,38)(H,33,37);5-6,8,10,14-15,18-21H,4,7,9,11-13H2,1-3H3,(H,25,29)(H,26,28);7-9,16H,1-6H3,(H,14,17)(H,18,19);2-8H;5-6H,3-4H2,1-2H3;6H,1H2;1H3/t19?,20-,21-,23?,25+,27-;14-,15-,18-,19?,20+,21+;7-,8+,9-;;;;/m010..../s1.

What are the key properties of (2R,3S,8aS)-2-methyl-3-[[(2R)-2-methylbutanoyl]amino]-4-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide;azane;tert-butyl N-[(2S)-1-[[(2S,3S)-2-hydroxy-9-methoxy-4-oxo-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]decan-3-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;(2S,3R)-3-hydroxy-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoic acid;1-isocyanonaphthalene;4-methylpentanal;2,2,2-trifluoroethanol?

(2R,3S,8aS)-2-methyl-3-[[(2R)-2-methylbutanoyl]amino]-4-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide;azane;tert-butyl N-[(2S)-1-[[(2S,3S)-2-hydroxy-9-methoxy-4-oxo-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]decan-3-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;(2S,3R)-3-hydroxy-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoic acid;1-isocyanonaphthalene;4-methylpentanal;2,2,2-trifluoroethanol has a molecular weight of 1678.05 g/mol, XLogP of 12.05, 26 rotatable bonds, 10 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,8aS)-2-methyl-3-[[(2R)-2-methylbutanoyl]amino]-4-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide;azane;tert-butyl N-[(2S)-1-[[(2S,3S)-2-hydroxy-9-methoxy-4-oxo-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]decan-3-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;(2S,3R)-3-hydroxy-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoic acid;1-isocyanonaphthalene;4-methylpentanal;2,2,2-trifluoroethanol is sourced from PubChem (CID 160803852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).