(4S,9aS)-4-amino-5-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]oxazepine-7-carboxamide;azane;(5S)-7-hydroxy-2-(3-methoxybutyl)-5-methyl-4-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]heptanamide;(2S)-4-hydroxy-2-methylbutanoic acid;(1R)-1-isocyano-1,2,3,4-tetrahydronaphthalene;4-methylpentanal;2,2,2-trifluoroethanol

C66H99F3N6O12 — CID 159561609

About (4S,9aS)-4-amino-5-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]oxazepine-7-carboxamide;azane;(5S)-7-hydroxy-2-(3-methoxybutyl)-5-methyl-4-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]heptanamide;(2S)-4-hydroxy-2-methylbutanoic acid;(1R)-1-isocyano-1,2,3,4-tetrahydronaphthalene;4-methylpentanal;2,2,2-trifluoroethanol

(4S,9aS)-4-amino-5-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]oxazepine-7-carboxamide;azane;(5S)-7-hydroxy-2-(3-methoxybutyl)-5-methyl-4-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]heptanamide;(2S)-4-hydroxy-2-methylbutanoic acid;(1R)-1-isocyano-1,2,3,4-tetrahydronaphthalene;4-methylpentanal;2,2,2-trifluoroethanol (PubChem CID 159561609) has the molecular formula C66H99F3N6O12 and a molecular weight of 1225.54 g/mol. Its IUPAC name is (4S,9aS)-4-amino-5-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]oxazepine-7-carboxamide;azane;(5S)-7-hydroxy-2-(3-methoxybutyl)-5-methyl-4-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]heptanamide;(2S)-4-hydroxy-2-methylbutanoic acid;(1R)-1-isocyano-1,2,3,4-tetrahydronaphthalene;4-methylpentanal;2,2,2-trifluoroethanol.

Molecular Properties

• Compound Name: (4S,9aS)-4-amino-5-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]oxazepine-7-carboxamide;azane;(5S)-7-hydroxy-2-(3-methoxybutyl)-5-methyl-4-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]heptanamide;(2S)-4-hydroxy-2-methylbutanoic acid;(1R)-1-isocyano-1,2,3,4-tetrahydronaphthalene;4-methylpentanal;2,2,2-trifluoroethanol
• PubChem CID: 159561609
• Molecular Formula: C66H99F3N6O12
• Molecular Weight: 1225.54 g/mol
• Exact Mass: 1224.73
• IUPAC Name: (4S,9aS)-4-amino-5-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]oxazepine-7-carboxamide;azane;(5S)-7-hydroxy-2-(3-methoxybutyl)-5-methyl-4-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]heptanamide;(2S)-4-hydroxy-2-methylbutanoic acid;(1R)-1-isocyano-1,2,3,4-tetrahydronaphthalene;4-methylpentanal;2,2,2-trifluoroethanol
• SMILES: CC(C)CCC=O.COC(C)CCC(CC(=O)[C@@H](C)CCO)C(=O)N[C@@H]1CCCc2ccccc21.C[C@@H](CCO)C(=O)O.N.N[C@H]1CCO[C@H]2CCC(C(=O)N[C@@H]3CCCc4ccccc43)N2C1=O.OCC(F)(F)F.[C-]#[N+][C@@H]1CCCc2ccccc21
• InChI: InChI=1S/C23H35NO4.C19H25N3O3.C11H11N.C6H12O.C5H10O3.C2H3F3O.H3N/c1-16(13-14-25)22(26)15-19(12-11-17(2)28-3)23(27)24-21-10-6-8-18-7-4-5-9-20(18)21;20-14-10-11-25-17-9-8-16(22(17)19(14)24)18(23)21-15-7-3-5-12-4-1-2-6-13(12)15;1-12-11-8-4-6-9-5-2-3-7-10(9)11;1-6(2)4-3-5-7;1-4(2-3-6)5(7)8;3-2(4,5)1-6;/h4-5,7,9,16-17,19,21,25H,6,8,10-15H2,1-3H3,(H,24,27);1-2,4,6,14-17H,3,5,7-11,20H2,(H,21,23);2-3,5,7,11H,4,6,8H2;5-6H,3-4H2,1-2H3;4,6H,2-3H2,1H3,(H,7,8);6H,1H2;1H3/t16-,17?,19?,21+;14-,15+,16?,17-;11-;;4-;;/m001.0../s1
• InChIKey: DWSTUELPDOSZGS-PGRVNRDJSA-N
• XLogP: 10.23
• TPSA: 294.48 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1225.54
LogP ≤ 5	10.23
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

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 (4S,9aS)-4-amino-5-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]oxazepine-7-carboxamide;azane;(5S)-7-hydroxy-2-(3-methoxybutyl)-5-methyl-4-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]heptanamide;(2S)-4-hydroxy-2-methylbutanoic acid;(1R)-1-isocyano-1,2,3,4-tetrahydronaphthalene;4-methylpentanal;2,2,2-trifluoroethanol?

The IUPAC name of (4S,9aS)-4-amino-5-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]oxazepine-7-carboxamide;azane;(5S)-7-hydroxy-2-(3-methoxybutyl)-5-methyl-4-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]heptanamide;(2S)-4-hydroxy-2-methylbutanoic acid;(1R)-1-isocyano-1,2,3,4-tetrahydronaphthalene;4-methylpentanal;2,2,2-trifluoroethanol (CID 159561609) is (4S,9aS)-4-amino-5-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]oxazepine-7-carboxamide;azane;(5S)-7-hydroxy-2-(3-methoxybutyl)-5-methyl-4-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]heptanamide;(2S)-4-hydroxy-2-methylbutanoic acid;(1R)-1-isocyano-1,2,3,4-tetrahydronaphthalene;4-methylpentanal;2,2,2-trifluoroethanol.

What is the SMILES notation for (4S,9aS)-4-amino-5-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]oxazepine-7-carboxamide;azane;(5S)-7-hydroxy-2-(3-methoxybutyl)-5-methyl-4-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]heptanamide;(2S)-4-hydroxy-2-methylbutanoic acid;(1R)-1-isocyano-1,2,3,4-tetrahydronaphthalene;4-methylpentanal;2,2,2-trifluoroethanol?

The canonical SMILES for (4S,9aS)-4-amino-5-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]oxazepine-7-carboxamide;azane;(5S)-7-hydroxy-2-(3-methoxybutyl)-5-methyl-4-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]heptanamide;(2S)-4-hydroxy-2-methylbutanoic acid;(1R)-1-isocyano-1,2,3,4-tetrahydronaphthalene;4-methylpentanal;2,2,2-trifluoroethanol is CC(C)CCC=O.COC(C)CCC(CC(=O)[C@@H](C)CCO)C(=O)N[C@@H]1CCCc2ccccc21.C[C@@H](CCO)C(=O)O.N.N[C@H]1CCO[C@H]2CCC(C(=O)N[C@@H]3CCCc4ccccc43)N2C1=O.OCC(F)(F)F.[C-]#[N+][C@@H]1CCCc2ccccc21.

What is the InChIKey of (4S,9aS)-4-amino-5-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]oxazepine-7-carboxamide;azane;(5S)-7-hydroxy-2-(3-methoxybutyl)-5-methyl-4-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]heptanamide;(2S)-4-hydroxy-2-methylbutanoic acid;(1R)-1-isocyano-1,2,3,4-tetrahydronaphthalene;4-methylpentanal;2,2,2-trifluoroethanol?

The InChIKey is DWSTUELPDOSZGS-PGRVNRDJSA-N. The full InChI is InChI=1S/C23H35NO4.C19H25N3O3.C11H11N.C6H12O.C5H10O3.C2H3F3O.H3N/c1-16(13-14-25)22(26)15-19(12-11-17(2)28-3)23(27)24-21-10-6-8-18-7-4-5-9-20(18)21;20-14-10-11-25-17-9-8-16(22(17)19(14)24)18(23)21-15-7-3-5-12-4-1-2-6-13(12)15;1-12-11-8-4-6-9-5-2-3-7-10(9)11;1-6(2)4-3-5-7;1-4(2-3-6)5(7)8;3-2(4,5)1-6;/h4-5,7,9,16-17,19,21,25H,6,8,10-15H2,1-3H3,(H,24,27);1-2,4,6,14-17H,3,5,7-11,20H2,(H,21,23);2-3,5,7,11H,4,6,8H2;5-6H,3-4H2,1-2H3;4,6H,2-3H2,1H3,(H,7,8);6H,1H2;1H3/t16-,17?,19?,21+;14-,15+,16?,17-;11-;;4-;;/m001.0../s1.

What are the key properties of (4S,9aS)-4-amino-5-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]oxazepine-7-carboxamide;azane;(5S)-7-hydroxy-2-(3-methoxybutyl)-5-methyl-4-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]heptanamide;(2S)-4-hydroxy-2-methylbutanoic acid;(1R)-1-isocyano-1,2,3,4-tetrahydronaphthalene;4-methylpentanal;2,2,2-trifluoroethanol?

(4S,9aS)-4-amino-5-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]oxazepine-7-carboxamide;azane;(5S)-7-hydroxy-2-(3-methoxybutyl)-5-methyl-4-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]heptanamide;(2S)-4-hydroxy-2-methylbutanoic acid;(1R)-1-isocyano-1,2,3,4-tetrahydronaphthalene;4-methylpentanal;2,2,2-trifluoroethanol has a molecular weight of 1225.54 g/mol, XLogP of 10.23, 19 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,9aS)-4-amino-5-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]oxazepine-7-carboxamide;azane;(5S)-7-hydroxy-2-(3-methoxybutyl)-5-methyl-4-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]heptanamide;(2S)-4-hydroxy-2-methylbutanoic acid;(1R)-1-isocyano-1,2,3,4-tetrahydronaphthalene;4-methylpentanal;2,2,2-trifluoroethanol is sourced from PubChem (CID 159561609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).