2-[5-[[(3R)-3-[(2-amino-2-methylpropanoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]-3-bromo-1H-indol-2-yl]-N-ethylbenzamide

C32H34BrN5O3 — CID 54291388

About 2-[5-[[(3R)-3-[(2-amino-2-methylpropanoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]-3-bromo-1H-indol-2-yl]-N-ethylbenzamide

2-[5-[[(3R)-3-[(2-amino-2-methylpropanoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]-3-bromo-1H-indol-2-yl]-N-ethylbenzamide (PubChem CID 54291388) has the molecular formula C32H34BrN5O3 and a molecular weight of 616.56 g/mol. Its IUPAC name is 2-[5-[[(3R)-3-[(2-amino-2-methylpropanoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]-3-bromo-1H-indol-2-yl]-N-ethylbenzamide.

Molecular Properties

• Compound Name: 2-[5-[[(3R)-3-[(2-amino-2-methylpropanoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]-3-bromo-1H-indol-2-yl]-N-ethylbenzamide
• PubChem CID: 54291388
• Molecular Formula: C32H34BrN5O3
• Molecular Weight: 616.56 g/mol
• Exact Mass: 615.18
• IUPAC Name: 2-[5-[[(3R)-3-[(2-amino-2-methylpropanoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]-3-bromo-1H-indol-2-yl]-N-ethylbenzamide
• SMILES: CCNC(=O)c1ccccc1-c1[nH]c2ccc(CN3C(=O)[C@H](NC(=O)C(C)(C)N)CCc4ccccc43)cc2c1Br
• InChI: InChI=1S/C32H34BrN5O3/c1-4-35-29(39)22-11-7-6-10-21(22)28-27(33)23-17-19(13-15-24(23)36-28)18-38-26-12-8-5-9-20(26)14-16-25(30(38)40)37-31(41)32(2,3)34/h5-13,15,17,25,36H,4,14,16,18,34H2,1-3H3,(H,35,39)(H,37,41)/t25-/m1/s1
• InChIKey: RXTJVMZZJQLPOZ-RUZDIDTESA-N
• XLogP: 5.05
• TPSA: 120.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.56
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[(3R)-3-[(2-amino-2-methylpropanoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]-3-bromo-1H-indol-2-yl]-N-ethylbenzamide?

The IUPAC name of 2-[5-[[(3R)-3-[(2-amino-2-methylpropanoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]-3-bromo-1H-indol-2-yl]-N-ethylbenzamide (CID 54291388) is 2-[5-[[(3R)-3-[(2-amino-2-methylpropanoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]-3-bromo-1H-indol-2-yl]-N-ethylbenzamide.

What is the SMILES notation for 2-[5-[[(3R)-3-[(2-amino-2-methylpropanoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]-3-bromo-1H-indol-2-yl]-N-ethylbenzamide?

The canonical SMILES for 2-[5-[[(3R)-3-[(2-amino-2-methylpropanoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]-3-bromo-1H-indol-2-yl]-N-ethylbenzamide is CCNC(=O)c1ccccc1-c1[nH]c2ccc(CN3C(=O)[C@H](NC(=O)C(C)(C)N)CCc4ccccc43)cc2c1Br.

What is the InChIKey of 2-[5-[[(3R)-3-[(2-amino-2-methylpropanoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]-3-bromo-1H-indol-2-yl]-N-ethylbenzamide?

The InChIKey is RXTJVMZZJQLPOZ-RUZDIDTESA-N. The full InChI is InChI=1S/C32H34BrN5O3/c1-4-35-29(39)22-11-7-6-10-21(22)28-27(33)23-17-19(13-15-24(23)36-28)18-38-26-12-8-5-9-20(26)14-16-25(30(38)40)37-31(41)32(2,3)34/h5-13,15,17,25,36H,4,14,16,18,34H2,1-3H3,(H,35,39)(H,37,41)/t25-/m1/s1.

What are the key properties of 2-[5-[[(3R)-3-[(2-amino-2-methylpropanoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]-3-bromo-1H-indol-2-yl]-N-ethylbenzamide?

2-[5-[[(3R)-3-[(2-amino-2-methylpropanoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]-3-bromo-1H-indol-2-yl]-N-ethylbenzamide has a molecular weight of 616.56 g/mol, XLogP of 5.05, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[[(3R)-3-[(2-amino-2-methylpropanoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]-3-bromo-1H-indol-2-yl]-N-ethylbenzamide is sourced from PubChem (CID 54291388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).