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

C36H42BrN5O5 — CID 18657993

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

2-[3-bromo-5-[[(3R)-3-[[3-[[(2S)-2,3-dihydroxypropyl]amino]-3-methylbutanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]-1H-indol-2-yl]-N-ethylbenzamide (PubChem CID 18657993) has the molecular formula C36H42BrN5O5 and a molecular weight of 704.67 g/mol. Its IUPAC name is 2-[3-bromo-5-[[(3R)-3-[[3-[[(2S)-2,3-dihydroxypropyl]amino]-3-methylbutanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]-1H-indol-2-yl]-N-ethylbenzamide.

Molecular Properties

• Compound Name: 2-[3-bromo-5-[[(3R)-3-[[3-[[(2S)-2,3-dihydroxypropyl]amino]-3-methylbutanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]-1H-indol-2-yl]-N-ethylbenzamide
• PubChem CID: 18657993
• Molecular Formula: C36H42BrN5O5
• Molecular Weight: 704.67 g/mol
• Exact Mass: 703.24
• IUPAC Name: 2-[3-bromo-5-[[(3R)-3-[[3-[[(2S)-2,3-dihydroxypropyl]amino]-3-methylbutanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]-1H-indol-2-yl]-N-ethylbenzamide
• SMILES: CCNC(=O)c1ccccc1-c1[nH]c2ccc(CN3C(=O)[C@H](NC(=O)CC(C)(C)NC[C@H](O)CO)CCc4ccccc43)cc2c1Br
• InChI: InChI=1S/C36H42BrN5O5/c1-4-38-34(46)26-11-7-6-10-25(26)33-32(37)27-17-22(13-15-28(27)41-33)20-42-30-12-8-5-9-23(30)14-16-29(35(42)47)40-31(45)18-36(2,3)39-19-24(44)21-43/h5-13,15,17,24,29,39,41,43-44H,4,14,16,18-21H2,1-3H3,(H,38,46)(H,40,45)/t24-,29+/m0/s1
• InChIKey: NYJXRCPCDQBVNG-PWUYWRBVSA-N
• XLogP: 4.42
• TPSA: 146.79 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.67
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[3-bromo-5-[[(3R)-3-[[3-[[(2S)-2,3-dihydroxypropyl]amino]-3-methylbutanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]-1H-indol-2-yl]-N-ethylbenzamide (CID 18657993) is 2-[3-bromo-5-[[(3R)-3-[[3-[[(2S)-2,3-dihydroxypropyl]amino]-3-methylbutanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]-1H-indol-2-yl]-N-ethylbenzamide.

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

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

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

The InChIKey is NYJXRCPCDQBVNG-PWUYWRBVSA-N. The full InChI is InChI=1S/C36H42BrN5O5/c1-4-38-34(46)26-11-7-6-10-25(26)33-32(37)27-17-22(13-15-28(27)41-33)20-42-30-12-8-5-9-23(30)14-16-29(35(42)47)40-31(45)18-36(2,3)39-19-24(44)21-43/h5-13,15,17,24,29,39,41,43-44H,4,14,16,18-21H2,1-3H3,(H,38,46)(H,40,45)/t24-,29+/m0/s1.

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

2-[3-bromo-5-[[(3R)-3-[[3-[[(2S)-2,3-dihydroxypropyl]amino]-3-methylbutanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]-1H-indol-2-yl]-N-ethylbenzamide has a molecular weight of 704.67 g/mol, XLogP of 4.42, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-bromo-5-[[(3R)-3-[[3-[[(2S)-2,3-dihydroxypropyl]amino]-3-methylbutanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]-1H-indol-2-yl]-N-ethylbenzamide is sourced from PubChem (CID 18657993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).