tert-butyl N-[[5-[2-amino-4-[butyl-[2-(pyrrolidine-1-carbonylamino)ethoxy]carbamoyl]-3H-1-benzazepin-8-yl]pyrimidin-2-yl]methyl]carbamate

C32H44N8O5 — CID 167121433

About tert-butyl N-[[5-[2-amino-4-[butyl-[2-(pyrrolidine-1-carbonylamino)ethoxy]carbamoyl]-3H-1-benzazepin-8-yl]pyrimidin-2-yl]methyl]carbamate

tert-butyl N-[[5-[2-amino-4-[butyl-[2-(pyrrolidine-1-carbonylamino)ethoxy]carbamoyl]-3H-1-benzazepin-8-yl]pyrimidin-2-yl]methyl]carbamate (PubChem CID 167121433) has the molecular formula C32H44N8O5 and a molecular weight of 620.76 g/mol. Its IUPAC name is tert-butyl N-[[5-[2-amino-4-[butyl-[2-(pyrrolidine-1-carbonylamino)ethoxy]carbamoyl]-3H-1-benzazepin-8-yl]pyrimidin-2-yl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[5-[2-amino-4-[butyl-[2-(pyrrolidine-1-carbonylamino)ethoxy]carbamoyl]-3H-1-benzazepin-8-yl]pyrimidin-2-yl]methyl]carbamate
• PubChem CID: 167121433
• Molecular Formula: C32H44N8O5
• Molecular Weight: 620.76 g/mol
• Exact Mass: 620.34
• IUPAC Name: tert-butyl N-[[5-[2-amino-4-[butyl-[2-(pyrrolidine-1-carbonylamino)ethoxy]carbamoyl]-3H-1-benzazepin-8-yl]pyrimidin-2-yl]methyl]carbamate
• SMILES: CCCCN(OCCNC(=O)N1CCCC1)C(=O)C1=Cc2ccc(-c3cnc(CNC(=O)OC(C)(C)C)nc3)cc2N=C(N)C1
• InChI: InChI=1S/C32H44N8O5/c1-5-6-14-40(44-15-11-34-30(42)39-12-7-8-13-39)29(41)24-16-23-10-9-22(17-26(23)38-27(33)18-24)25-19-35-28(36-20-25)21-37-31(43)45-32(2,3)4/h9-10,16-17,19-20H,5-8,11-15,18,21H2,1-4H3,(H2,33,38)(H,34,42)(H,37,43)
• InChIKey: IYKQSRWNSRDFDQ-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 164.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.76
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-[2-amino-4-[butyl-[2-(pyrrolidine-1-carbonylamino)ethoxy]carbamoyl]-3H-1-benzazepin-8-yl]pyrimidin-2-yl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[5-[2-amino-4-[butyl-[2-(pyrrolidine-1-carbonylamino)ethoxy]carbamoyl]-3H-1-benzazepin-8-yl]pyrimidin-2-yl]methyl]carbamate (CID 167121433) is tert-butyl N-[[5-[2-amino-4-[butyl-[2-(pyrrolidine-1-carbonylamino)ethoxy]carbamoyl]-3H-1-benzazepin-8-yl]pyrimidin-2-yl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[5-[2-amino-4-[butyl-[2-(pyrrolidine-1-carbonylamino)ethoxy]carbamoyl]-3H-1-benzazepin-8-yl]pyrimidin-2-yl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[5-[2-amino-4-[butyl-[2-(pyrrolidine-1-carbonylamino)ethoxy]carbamoyl]-3H-1-benzazepin-8-yl]pyrimidin-2-yl]methyl]carbamate is CCCCN(OCCNC(=O)N1CCCC1)C(=O)C1=Cc2ccc(-c3cnc(CNC(=O)OC(C)(C)C)nc3)cc2N=C(N)C1.

What is the InChIKey of tert-butyl N-[[5-[2-amino-4-[butyl-[2-(pyrrolidine-1-carbonylamino)ethoxy]carbamoyl]-3H-1-benzazepin-8-yl]pyrimidin-2-yl]methyl]carbamate?

The InChIKey is IYKQSRWNSRDFDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N8O5/c1-5-6-14-40(44-15-11-34-30(42)39-12-7-8-13-39)29(41)24-16-23-10-9-22(17-26(23)38-27(33)18-24)25-19-35-28(36-20-25)21-37-31(43)45-32(2,3)4/h9-10,16-17,19-20H,5-8,11-15,18,21H2,1-4H3,(H2,33,38)(H,34,42)(H,37,43).

What are the key properties of tert-butyl N-[[5-[2-amino-4-[butyl-[2-(pyrrolidine-1-carbonylamino)ethoxy]carbamoyl]-3H-1-benzazepin-8-yl]pyrimidin-2-yl]methyl]carbamate?

tert-butyl N-[[5-[2-amino-4-[butyl-[2-(pyrrolidine-1-carbonylamino)ethoxy]carbamoyl]-3H-1-benzazepin-8-yl]pyrimidin-2-yl]methyl]carbamate has a molecular weight of 620.76 g/mol, XLogP of 4.31, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[5-[2-amino-4-[butyl-[2-(pyrrolidine-1-carbonylamino)ethoxy]carbamoyl]-3H-1-benzazepin-8-yl]pyrimidin-2-yl]methyl]carbamate is sourced from PubChem (CID 167121433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).