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

C36H42BrN5O4 — CID 22883261

About 2-[3-bromo-5-[[(3R)-3-[[3-[[(2R)-2-hydroxypropyl]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-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]-1H-indol-2-yl]-N-ethylbenzamide (PubChem CID 22883261) has the molecular formula C36H42BrN5O4 and a molecular weight of 688.67 g/mol. Its IUPAC name is 2-[3-bromo-5-[[(3R)-3-[[3-[[(2R)-2-hydroxypropyl]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-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]-1H-indol-2-yl]-N-ethylbenzamide
• PubChem CID: 22883261
• Molecular Formula: C36H42BrN5O4
• Molecular Weight: 688.67 g/mol
• Exact Mass: 687.24
• IUPAC Name: 2-[3-bromo-5-[[(3R)-3-[[3-[[(2R)-2-hydroxypropyl]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](C)O)CCc4ccccc43)cc2c1Br
• InChI: InChI=1S/C36H42BrN5O4/c1-5-38-34(45)26-12-8-7-11-25(26)33-32(37)27-18-23(14-16-28(27)41-33)21-42-30-13-9-6-10-24(30)15-17-29(35(42)46)40-31(44)19-36(3,4)39-20-22(2)43/h6-14,16,18,22,29,39,41,43H,5,15,17,19-21H2,1-4H3,(H,38,45)(H,40,44)/t22-,29-/m1/s1
• InChIKey: XSSZCKCRQGTSNS-KPURRNSFSA-N
• XLogP: 5.45
• TPSA: 126.56 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.67
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-5-[[(3R)-3-[[3-[[(2R)-2-hydroxypropyl]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-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]-1H-indol-2-yl]-N-ethylbenzamide (CID 22883261) is 2-[3-bromo-5-[[(3R)-3-[[3-[[(2R)-2-hydroxypropyl]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-[[(2R)-2-hydroxypropyl]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-[[(2R)-2-hydroxypropyl]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](C)O)CCc4ccccc43)cc2c1Br.

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

The InChIKey is XSSZCKCRQGTSNS-KPURRNSFSA-N. The full InChI is InChI=1S/C36H42BrN5O4/c1-5-38-34(45)26-12-8-7-11-25(26)33-32(37)27-18-23(14-16-28(27)41-33)21-42-30-13-9-6-10-24(30)15-17-29(35(42)46)40-31(44)19-36(3,4)39-20-22(2)43/h6-14,16,18,22,29,39,41,43H,5,15,17,19-21H2,1-4H3,(H,38,45)(H,40,44)/t22-,29-/m1/s1.

What are the key properties of 2-[3-bromo-5-[[(3R)-3-[[3-[[(2R)-2-hydroxypropyl]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-[[(2R)-2-hydroxypropyl]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 688.67 g/mol, XLogP of 5.45, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-bromo-5-[[(3R)-3-[[3-[[(2R)-2-hydroxypropyl]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 22883261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).