tert-butyl 2-[7-[[4-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]methoxy]-1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl]acetate

C29H37N3O6 — CID 10577968

About tert-butyl 2-[7-[[4-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]methoxy]-1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl]acetate

tert-butyl 2-[7-[[4-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]methoxy]-1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl]acetate (PubChem CID 10577968) has the molecular formula C29H37N3O6 and a molecular weight of 523.63 g/mol. Its IUPAC name is tert-butyl 2-[7-[[4-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]methoxy]-1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[7-[[4-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]methoxy]-1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl]acetate
• PubChem CID: 10577968
• Molecular Formula: C29H37N3O6
• Molecular Weight: 523.63 g/mol
• Exact Mass: 523.27
• IUPAC Name: tert-butyl 2-[7-[[4-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]methoxy]-1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl]acetate
• SMILES: CC(C)(C)OC(=O)CN1CCCc2cc(OCc3ccc(/C(N)=N/C(=O)OC(C)(C)C)cc3)ccc2C1=O
• InChI: InChI=1S/C29H37N3O6/c1-28(2,3)37-24(33)17-32-15-7-8-21-16-22(13-14-23(21)26(32)34)36-18-19-9-11-20(12-10-19)25(30)31-27(35)38-29(4,5)6/h9-14,16H,7-8,15,17-18H2,1-6H3,(H2,30,31,35)
• InChIKey: OPYRYRIEYJWJTP-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 120.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.63
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[7-[[4-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]methoxy]-1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl]acetate?

The IUPAC name of tert-butyl 2-[7-[[4-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]methoxy]-1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl]acetate (CID 10577968) is tert-butyl 2-[7-[[4-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]methoxy]-1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl]acetate.

What is the SMILES notation for tert-butyl 2-[7-[[4-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]methoxy]-1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl]acetate?

The canonical SMILES for tert-butyl 2-[7-[[4-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]methoxy]-1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl]acetate is CC(C)(C)OC(=O)CN1CCCc2cc(OCc3ccc(/C(N)=N/C(=O)OC(C)(C)C)cc3)ccc2C1=O.

What is the InChIKey of tert-butyl 2-[7-[[4-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]methoxy]-1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl]acetate?

The InChIKey is OPYRYRIEYJWJTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O6/c1-28(2,3)37-24(33)17-32-15-7-8-21-16-22(13-14-23(21)26(32)34)36-18-19-9-11-20(12-10-19)25(30)31-27(35)38-29(4,5)6/h9-14,16H,7-8,15,17-18H2,1-6H3,(H2,30,31,35).

What are the key properties of tert-butyl 2-[7-[[4-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]methoxy]-1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl]acetate?

tert-butyl 2-[7-[[4-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]methoxy]-1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl]acetate has a molecular weight of 523.63 g/mol, XLogP of 4.64, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[7-[[4-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]methoxy]-1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl]acetate is sourced from PubChem (CID 10577968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).