(3S,8aS)-N-(4-chlorophenyl)-3-[[(2R)-2-methylbutanoyl]amino]-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide;azane;tert-butyl N-[(2S)-1-[[(2S)-5-[(4-chlorophenyl)carbamoyl]-1-hydroxy-8-methoxy-3-oxononan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;(4-chlorophenyl)-methylidyneazanium;1-deuterio-2,2,2-trifluoroethanone;ethane;(2S)-3-hydroxy-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]propanoic acid;methane;4-methylpentanal;2,2,2-trifluoroethanol

C79H128Cl3F6N10O20+ — CID 157264897

About (3S,8aS)-N-(4-chlorophenyl)-3-[[(2R)-2-methylbutanoyl]amino]-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide;azane;tert-butyl N-[(2S)-1-[[(2S)-5-[(4-chlorophenyl)carbamoyl]-1-hydroxy-8-methoxy-3-oxononan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;(4-chlorophenyl)-methylidyneazanium;1-deuterio-2,2,2-trifluoroethanone;ethane;(2S)-3-hydroxy-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]propanoic acid;methane;4-methylpentanal;2,2,2-trifluoroethanol

(3S,8aS)-N-(4-chlorophenyl)-3-[[(2R)-2-methylbutanoyl]amino]-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide;azane;tert-butyl N-[(2S)-1-[[(2S)-5-[(4-chlorophenyl)carbamoyl]-1-hydroxy-8-methoxy-3-oxononan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;(4-chlorophenyl)-methylidyneazanium;1-deuterio-2,2,2-trifluoroethanone;ethane;(2S)-3-hydroxy-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]propanoic acid;methane;4-methylpentanal;2,2,2-trifluoroethanol (PubChem CID 157264897) has the molecular formula C79H128Cl3F6N10O20+ and a molecular weight of 1759.30 g/mol. Its IUPAC name is (3S,8aS)-N-(4-chlorophenyl)-3-[[(2R)-2-methylbutanoyl]amino]-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide;azane;tert-butyl N-[(2S)-1-[[(2S)-5-[(4-chlorophenyl)carbamoyl]-1-hydroxy-8-methoxy-3-oxononan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;(4-chlorophenyl)-methylidyneazanium;1-deuterio-2,2,2-trifluoroethanone;ethane;(2S)-3-hydroxy-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]propanoic acid;methane;4-methylpentanal;2,2,2-trifluoroethanol.

Molecular Properties

• Compound Name: (3S,8aS)-N-(4-chlorophenyl)-3-[[(2R)-2-methylbutanoyl]amino]-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide;azane;tert-butyl N-[(2S)-1-[[(2S)-5-[(4-chlorophenyl)carbamoyl]-1-hydroxy-8-methoxy-3-oxononan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;(4-chlorophenyl)-methylidyneazanium;1-deuterio-2,2,2-trifluoroethanone;ethane;(2S)-3-hydroxy-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]propanoic acid;methane;4-methylpentanal;2,2,2-trifluoroethanol
• PubChem CID: 157264897
• Molecular Formula: C79H128Cl3F6N10O20+
• Molecular Weight: 1759.30 g/mol
• Exact Mass: 1756.83
• IUPAC Name: (3S,8aS)-N-(4-chlorophenyl)-3-[[(2R)-2-methylbutanoyl]amino]-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide;azane;tert-butyl N-[(2S)-1-[[(2S)-5-[(4-chlorophenyl)carbamoyl]-1-hydroxy-8-methoxy-3-oxononan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;(4-chlorophenyl)-methylidyneazanium;1-deuterio-2,2,2-trifluoroethanone;ethane;(2S)-3-hydroxy-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]propanoic acid;methane;4-methylpentanal;2,2,2-trifluoroethanol
• SMILES: C.C.C.C#[N+]c1ccc(Cl)cc1.CC.CC(C)CCC=O.CC[C@@H](C)C(=O)N[C@H]1CO[C@H]2CCC(C(=O)Nc3ccc(Cl)cc3)N2C1=O.COC(C)CCC(CC(=O)[C@H](CO)NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(=O)Nc1ccc(Cl)cc1.C[C@@H](C(=O)N[C@@H](CO)C(=O)O)N(C)C(=O)OC(C)(C)C.N.OCC(F)(F)F.[2H]C(=O)C(F)(F)F
• InChI: InChI=1S/C26H40ClN3O7.C19H24ClN3O4.C12H22N2O6.C7H5ClN.C6H12O.C2H3F3O.C2HF3O.C2H6.3CH4.H3N/c1-16(36-7)8-9-18(24(34)28-20-12-10-19(27)11-13-20)14-22(32)21(15-31)29-23(33)17(2)30(6)25(35)37-26(3,4)5;1-3-11(2)17(24)22-14-10-27-16-9-8-15(23(16)19(14)26)18(25)21-13-6-4-12(20)5-7-13;1-7(9(16)13-8(6-15)10(17)18)14(5)11(19)20-12(2,3)4;1-9-7-4-2-6(8)3-5-7;1-6(2)4-3-5-7;2*3-2(4,5)1-6;1-2;;;;/h10-13,16-18,21,31H,8-9,14-15H2,1-7H3,(H,28,34)(H,29,33);4-7,11,14-16H,3,8-10H2,1-2H3,(H,21,25)(H,22,24);7-8,15H,6H2,1-5H3,(H,13,16)(H,17,18);1-5H;5-6H,3-4H2,1-2H3;6H,1H2;1H;1-2H3;3*1H4;1H3/q;;;+1;;;;;;;;/t16?,17-,18?,21-;11-,14+,15?,16+;7-,8-;;;;;;;;;/m010........./s1/i;;;;;;1D
• InChIKey: FANBMAWWOWAQHX-UELYZCMGSA-N
• XLogP: 14.30
• TPSA: 431.91 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 20
• Rotatable Bonds: 26
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1759.30
LogP ≤ 5	14.30
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,8aS)-N-(4-chlorophenyl)-3-[[(2R)-2-methylbutanoyl]amino]-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide;azane;tert-butyl N-[(2S)-1-[[(2S)-5-[(4-chlorophenyl)carbamoyl]-1-hydroxy-8-methoxy-3-oxononan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;(4-chlorophenyl)-methylidyneazanium;1-deuterio-2,2,2-trifluoroethanone;ethane;(2S)-3-hydroxy-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]propanoic acid;methane;4-methylpentanal;2,2,2-trifluoroethanol?

The IUPAC name of (3S,8aS)-N-(4-chlorophenyl)-3-[[(2R)-2-methylbutanoyl]amino]-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide;azane;tert-butyl N-[(2S)-1-[[(2S)-5-[(4-chlorophenyl)carbamoyl]-1-hydroxy-8-methoxy-3-oxononan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;(4-chlorophenyl)-methylidyneazanium;1-deuterio-2,2,2-trifluoroethanone;ethane;(2S)-3-hydroxy-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]propanoic acid;methane;4-methylpentanal;2,2,2-trifluoroethanol (CID 157264897) is (3S,8aS)-N-(4-chlorophenyl)-3-[[(2R)-2-methylbutanoyl]amino]-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide;azane;tert-butyl N-[(2S)-1-[[(2S)-5-[(4-chlorophenyl)carbamoyl]-1-hydroxy-8-methoxy-3-oxononan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;(4-chlorophenyl)-methylidyneazanium;1-deuterio-2,2,2-trifluoroethanone;ethane;(2S)-3-hydroxy-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]propanoic acid;methane;4-methylpentanal;2,2,2-trifluoroethanol.

What is the SMILES notation for (3S,8aS)-N-(4-chlorophenyl)-3-[[(2R)-2-methylbutanoyl]amino]-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide;azane;tert-butyl N-[(2S)-1-[[(2S)-5-[(4-chlorophenyl)carbamoyl]-1-hydroxy-8-methoxy-3-oxononan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;(4-chlorophenyl)-methylidyneazanium;1-deuterio-2,2,2-trifluoroethanone;ethane;(2S)-3-hydroxy-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]propanoic acid;methane;4-methylpentanal;2,2,2-trifluoroethanol?

The canonical SMILES for (3S,8aS)-N-(4-chlorophenyl)-3-[[(2R)-2-methylbutanoyl]amino]-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide;azane;tert-butyl N-[(2S)-1-[[(2S)-5-[(4-chlorophenyl)carbamoyl]-1-hydroxy-8-methoxy-3-oxononan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;(4-chlorophenyl)-methylidyneazanium;1-deuterio-2,2,2-trifluoroethanone;ethane;(2S)-3-hydroxy-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]propanoic acid;methane;4-methylpentanal;2,2,2-trifluoroethanol is C.C.C.C#[N+]c1ccc(Cl)cc1.CC.CC(C)CCC=O.CC[C@@H](C)C(=O)N[C@H]1CO[C@H]2CCC(C(=O)Nc3ccc(Cl)cc3)N2C1=O.COC(C)CCC(CC(=O)[C@H](CO)NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(=O)Nc1ccc(Cl)cc1.C[C@@H](C(=O)N[C@@H](CO)C(=O)O)N(C)C(=O)OC(C)(C)C.N.OCC(F)(F)F.[2H]C(=O)C(F)(F)F.

What is the InChIKey of (3S,8aS)-N-(4-chlorophenyl)-3-[[(2R)-2-methylbutanoyl]amino]-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide;azane;tert-butyl N-[(2S)-1-[[(2S)-5-[(4-chlorophenyl)carbamoyl]-1-hydroxy-8-methoxy-3-oxononan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;(4-chlorophenyl)-methylidyneazanium;1-deuterio-2,2,2-trifluoroethanone;ethane;(2S)-3-hydroxy-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]propanoic acid;methane;4-methylpentanal;2,2,2-trifluoroethanol?

The InChIKey is FANBMAWWOWAQHX-UELYZCMGSA-N. The full InChI is InChI=1S/C26H40ClN3O7.C19H24ClN3O4.C12H22N2O6.C7H5ClN.C6H12O.C2H3F3O.C2HF3O.C2H6.3CH4.H3N/c1-16(36-7)8-9-18(24(34)28-20-12-10-19(27)11-13-20)14-22(32)21(15-31)29-23(33)17(2)30(6)25(35)37-26(3,4)5;1-3-11(2)17(24)22-14-10-27-16-9-8-15(23(16)19(14)26)18(25)21-13-6-4-12(20)5-7-13;1-7(9(16)13-8(6-15)10(17)18)14(5)11(19)20-12(2,3)4;1-9-7-4-2-6(8)3-5-7;1-6(2)4-3-5-7;2*3-2(4,5)1-6;1-2;;;;/h10-13,16-18,21,31H,8-9,14-15H2,1-7H3,(H,28,34)(H,29,33);4-7,11,14-16H,3,8-10H2,1-2H3,(H,21,25)(H,22,24);7-8,15H,6H2,1-5H3,(H,13,16)(H,17,18);1-5H;5-6H,3-4H2,1-2H3;6H,1H2;1H;1-2H3;3*1H4;1H3/q;;;+1;;;;;;;;/t16?,17-,18?,21-;11-,14+,15?,16+;7-,8-;;;;;;;;;/m010........./s1/i;;;;;;1D;;;;;.

What are the key properties of (3S,8aS)-N-(4-chlorophenyl)-3-[[(2R)-2-methylbutanoyl]amino]-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide;azane;tert-butyl N-[(2S)-1-[[(2S)-5-[(4-chlorophenyl)carbamoyl]-1-hydroxy-8-methoxy-3-oxononan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;(4-chlorophenyl)-methylidyneazanium;1-deuterio-2,2,2-trifluoroethanone;ethane;(2S)-3-hydroxy-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]propanoic acid;methane;4-methylpentanal;2,2,2-trifluoroethanol?

(3S,8aS)-N-(4-chlorophenyl)-3-[[(2R)-2-methylbutanoyl]amino]-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide;azane;tert-butyl N-[(2S)-1-[[(2S)-5-[(4-chlorophenyl)carbamoyl]-1-hydroxy-8-methoxy-3-oxononan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;(4-chlorophenyl)-methylidyneazanium;1-deuterio-2,2,2-trifluoroethanone;ethane;(2S)-3-hydroxy-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]propanoic acid;methane;4-methylpentanal;2,2,2-trifluoroethanol has a molecular weight of 1759.30 g/mol, XLogP of 14.30, 26 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,8aS)-N-(4-chlorophenyl)-3-[[(2R)-2-methylbutanoyl]amino]-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide;azane;tert-butyl N-[(2S)-1-[[(2S)-5-[(4-chlorophenyl)carbamoyl]-1-hydroxy-8-methoxy-3-oxononan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;(4-chlorophenyl)-methylidyneazanium;1-deuterio-2,2,2-trifluoroethanone;ethane;(2S)-3-hydroxy-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]propanoic acid;methane;4-methylpentanal;2,2,2-trifluoroethanol is sourced from PubChem (CID 157264897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).