2-[2-amino-2-[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]ethyliminohydrazinylidene]ethoxy]-2-methylpropanoic acid

C28H32ClN5O6 — CID 143456294

About 2-[2-amino-2-[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]ethyliminohydrazinylidene]ethoxy]-2-methylpropanoic acid

2-[2-amino-2-[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]ethyliminohydrazinylidene]ethoxy]-2-methylpropanoic acid (PubChem CID 143456294) has the molecular formula C28H32ClN5O6 and a molecular weight of 570.05 g/mol. Its IUPAC name is 2-[2-amino-2-[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]ethyliminohydrazinylidene]ethoxy]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[2-amino-2-[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]ethyliminohydrazinylidene]ethoxy]-2-methylpropanoic acid
• PubChem CID: 143456294
• Molecular Formula: C28H32ClN5O6
• Molecular Weight: 570.05 g/mol
• Exact Mass: 569.20
• IUPAC Name: 2-[2-amino-2-[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]ethyliminohydrazinylidene]ethoxy]-2-methylpropanoic acid
• SMILES: COc1cccc([C@H]2O[C@H](CC/N=N/N=C(N)COC(C)(C)C(=O)O)c3cccn3-c3ccc(Cl)cc32)c1OC
• InChI: InChI=1S/C28H32ClN5O6/c1-28(2,27(35)36)39-16-24(30)32-33-31-13-12-22-21-8-6-14-34(21)20-11-10-17(29)15-19(20)25(40-22)18-7-5-9-23(37-3)26(18)38-4/h5-11,14-15,22,25H,12-13,16H2,1-4H3,(H,35,36)(H2,30,31,32)/t22-,25-/m1/s1
• InChIKey: UVUPWYYDNKDWEE-RCZVLFRGSA-N
• XLogP: 5.30
• TPSA: 142.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.05
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-2-[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]ethyliminohydrazinylidene]ethoxy]-2-methylpropanoic acid?

The IUPAC name of 2-[2-amino-2-[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]ethyliminohydrazinylidene]ethoxy]-2-methylpropanoic acid (CID 143456294) is 2-[2-amino-2-[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]ethyliminohydrazinylidene]ethoxy]-2-methylpropanoic acid.

What is the SMILES notation for 2-[2-amino-2-[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]ethyliminohydrazinylidene]ethoxy]-2-methylpropanoic acid?

The canonical SMILES for 2-[2-amino-2-[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]ethyliminohydrazinylidene]ethoxy]-2-methylpropanoic acid is COc1cccc([C@H]2O[C@H](CC/N=N/N=C(N)COC(C)(C)C(=O)O)c3cccn3-c3ccc(Cl)cc32)c1OC.

What is the InChIKey of 2-[2-amino-2-[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]ethyliminohydrazinylidene]ethoxy]-2-methylpropanoic acid?

The InChIKey is UVUPWYYDNKDWEE-RCZVLFRGSA-N. The full InChI is InChI=1S/C28H32ClN5O6/c1-28(2,27(35)36)39-16-24(30)32-33-31-13-12-22-21-8-6-14-34(21)20-11-10-17(29)15-19(20)25(40-22)18-7-5-9-23(37-3)26(18)38-4/h5-11,14-15,22,25H,12-13,16H2,1-4H3,(H,35,36)(H2,30,31,32)/t22-,25-/m1/s1.

What are the key properties of 2-[2-amino-2-[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]ethyliminohydrazinylidene]ethoxy]-2-methylpropanoic acid?

2-[2-amino-2-[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]ethyliminohydrazinylidene]ethoxy]-2-methylpropanoic acid has a molecular weight of 570.05 g/mol, XLogP of 5.30, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-amino-2-[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]ethyliminohydrazinylidene]ethoxy]-2-methylpropanoic acid is sourced from PubChem (CID 143456294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).