tert-butyl N-[4-[[1-[[4-(2-carbamoylphenyl)phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-2-methyl-4-oxobutan-2-yl]carbamate

C34H40N4O5 — CID 19025556

About tert-butyl N-[4-[[1-[[4-(2-carbamoylphenyl)phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-2-methyl-4-oxobutan-2-yl]carbamate

tert-butyl N-[4-[[1-[[4-(2-carbamoylphenyl)phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-2-methyl-4-oxobutan-2-yl]carbamate (PubChem CID 19025556) has the molecular formula C34H40N4O5 and a molecular weight of 584.72 g/mol. Its IUPAC name is tert-butyl N-[4-[[1-[[4-(2-carbamoylphenyl)phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-2-methyl-4-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[[1-[[4-(2-carbamoylphenyl)phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-2-methyl-4-oxobutan-2-yl]carbamate
• PubChem CID: 19025556
• Molecular Formula: C34H40N4O5
• Molecular Weight: 584.72 g/mol
• Exact Mass: 584.30
• IUPAC Name: tert-butyl N-[4-[[1-[[4-(2-carbamoylphenyl)phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-2-methyl-4-oxobutan-2-yl]carbamate
• SMILES: CC(C)(CC(=O)NC1CCc2ccccc2N(Cc2ccc(-c3ccccc3C(N)=O)cc2)C1=O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C34H40N4O5/c1-33(2,3)43-32(42)37-34(4,5)20-29(39)36-27-19-18-24-10-6-9-13-28(24)38(31(27)41)21-22-14-16-23(17-15-22)25-11-7-8-12-26(25)30(35)40/h6-17,27H,18-21H2,1-5H3,(H2,35,40)(H,36,39)(H,37,42)
• InChIKey: FZSILKYQNBJPPL-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 130.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.72
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[1-[[4-(2-carbamoylphenyl)phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-2-methyl-4-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[4-[[1-[[4-(2-carbamoylphenyl)phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-2-methyl-4-oxobutan-2-yl]carbamate (CID 19025556) is tert-butyl N-[4-[[1-[[4-(2-carbamoylphenyl)phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-2-methyl-4-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[[1-[[4-(2-carbamoylphenyl)phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-2-methyl-4-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[4-[[1-[[4-(2-carbamoylphenyl)phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-2-methyl-4-oxobutan-2-yl]carbamate is CC(C)(CC(=O)NC1CCc2ccccc2N(Cc2ccc(-c3ccccc3C(N)=O)cc2)C1=O)NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[4-[[1-[[4-(2-carbamoylphenyl)phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-2-methyl-4-oxobutan-2-yl]carbamate?

The InChIKey is FZSILKYQNBJPPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N4O5/c1-33(2,3)43-32(42)37-34(4,5)20-29(39)36-27-19-18-24-10-6-9-13-28(24)38(31(27)41)21-22-14-16-23(17-15-22)25-11-7-8-12-26(25)30(35)40/h6-17,27H,18-21H2,1-5H3,(H2,35,40)(H,36,39)(H,37,42).

What are the key properties of tert-butyl N-[4-[[1-[[4-(2-carbamoylphenyl)phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-2-methyl-4-oxobutan-2-yl]carbamate?

tert-butyl N-[4-[[1-[[4-(2-carbamoylphenyl)phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-2-methyl-4-oxobutan-2-yl]carbamate has a molecular weight of 584.72 g/mol, XLogP of 5.11, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[[1-[[4-(2-carbamoylphenyl)phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-2-methyl-4-oxobutan-2-yl]carbamate is sourced from PubChem (CID 19025556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).