3-[[(2R)-2-hydroxypropyl]amino]-3-methyl-N-[1-[[2-[2-(methylcarbamoylamino)phenyl]-1H-indol-5-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide

C35H42N6O4 — CID 67823253

About 3-[[(2R)-2-hydroxypropyl]amino]-3-methyl-N-[1-[[2-[2-(methylcarbamoylamino)phenyl]-1H-indol-5-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide

3-[[(2R)-2-hydroxypropyl]amino]-3-methyl-N-[1-[[2-[2-(methylcarbamoylamino)phenyl]-1H-indol-5-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide (PubChem CID 67823253) has the molecular formula C35H42N6O4 and a molecular weight of 610.76 g/mol. Its IUPAC name is 3-[[(2R)-2-hydroxypropyl]amino]-3-methyl-N-[1-[[2-[2-(methylcarbamoylamino)phenyl]-1H-indol-5-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide.

Molecular Properties

• Compound Name: 3-[[(2R)-2-hydroxypropyl]amino]-3-methyl-N-[1-[[2-[2-(methylcarbamoylamino)phenyl]-1H-indol-5-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide
• PubChem CID: 67823253
• Molecular Formula: C35H42N6O4
• Molecular Weight: 610.76 g/mol
• Exact Mass: 610.33
• IUPAC Name: 3-[[(2R)-2-hydroxypropyl]amino]-3-methyl-N-[1-[[2-[2-(methylcarbamoylamino)phenyl]-1H-indol-5-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide
• SMILES: CNC(=O)Nc1ccccc1-c1cc2cc(CN3C(=O)C(NC(=O)CC(C)(C)NC[C@@H](C)O)CCc4ccccc43)ccc2[nH]1
• InChI: InChI=1S/C35H42N6O4/c1-22(42)20-37-35(2,3)19-32(43)39-29-16-14-24-9-5-8-12-31(24)41(33(29)44)21-23-13-15-27-25(17-23)18-30(38-27)26-10-6-7-11-28(26)40-34(45)36-4/h5-13,15,17-18,22,29,37-38,42H,14,16,19-21H2,1-4H3,(H,39,43)(H2,36,40,45)/t22-,29?/m1/s1
• InChIKey: CPIQHVSSDXSPEX-DMDVIOLWSA-N
• XLogP: 4.69
• TPSA: 138.59 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.76
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-[[(2R)-2-hydroxypropyl]amino]-3-methyl-N-[1-[[2-[2-(methylcarbamoylamino)phenyl]-1H-indol-5-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide (CID 67823253) is 3-[[(2R)-2-hydroxypropyl]amino]-3-methyl-N-[1-[[2-[2-(methylcarbamoylamino)phenyl]-1H-indol-5-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide.

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

The canonical SMILES for 3-[[(2R)-2-hydroxypropyl]amino]-3-methyl-N-[1-[[2-[2-(methylcarbamoylamino)phenyl]-1H-indol-5-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide is CNC(=O)Nc1ccccc1-c1cc2cc(CN3C(=O)C(NC(=O)CC(C)(C)NC[C@@H](C)O)CCc4ccccc43)ccc2[nH]1.

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

The InChIKey is CPIQHVSSDXSPEX-DMDVIOLWSA-N. The full InChI is InChI=1S/C35H42N6O4/c1-22(42)20-37-35(2,3)19-32(43)39-29-16-14-24-9-5-8-12-31(24)41(33(29)44)21-23-13-15-27-25(17-23)18-30(38-27)26-10-6-7-11-28(26)40-34(45)36-4/h5-13,15,17-18,22,29,37-38,42H,14,16,19-21H2,1-4H3,(H,39,43)(H2,36,40,45)/t22-,29?/m1/s1.

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

3-[[(2R)-2-hydroxypropyl]amino]-3-methyl-N-[1-[[2-[2-(methylcarbamoylamino)phenyl]-1H-indol-5-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide has a molecular weight of 610.76 g/mol, XLogP of 4.69, 10 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2R)-2-hydroxypropyl]amino]-3-methyl-N-[1-[[2-[2-(methylcarbamoylamino)phenyl]-1H-indol-5-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide is sourced from PubChem (CID 67823253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).