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

C30H35N5O5S — CID 15293947

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

3-amino-3-methyl-N-[(3R)-1-[[4-[2-(methylcarbamoylsulfamoyl)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide (PubChem CID 15293947) has the molecular formula C30H35N5O5S and a molecular weight of 577.71 g/mol. Its IUPAC name is 3-amino-3-methyl-N-[(3R)-1-[[4-[2-(methylcarbamoylsulfamoyl)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide.

Molecular Properties

• Compound Name: 3-amino-3-methyl-N-[(3R)-1-[[4-[2-(methylcarbamoylsulfamoyl)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide
• PubChem CID: 15293947
• Molecular Formula: C30H35N5O5S
• Molecular Weight: 577.71 g/mol
• Exact Mass: 577.24
• IUPAC Name: 3-amino-3-methyl-N-[(3R)-1-[[4-[2-(methylcarbamoylsulfamoyl)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide
• SMILES: CNC(=O)NS(=O)(=O)c1ccccc1-c1ccc(CN2C(=O)[C@H](NC(=O)CC(C)(C)N)CCc3ccccc32)cc1
• InChI: InChI=1S/C30H35N5O5S/c1-30(2,31)18-27(36)33-24-17-16-22-8-4-6-10-25(22)35(28(24)37)19-20-12-14-21(15-13-20)23-9-5-7-11-26(23)41(39,40)34-29(38)32-3/h4-15,24H,16-19,31H2,1-3H3,(H,33,36)(H2,32,34,38)/t24-/m1/s1
• InChIKey: VKMBDGKWFPTZPH-XMMPIXPASA-N
• XLogP: 3.06
• TPSA: 150.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.71
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-amino-3-methyl-N-[(3R)-1-[[4-[2-(methylcarbamoylsulfamoyl)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide (CID 15293947) is 3-amino-3-methyl-N-[(3R)-1-[[4-[2-(methylcarbamoylsulfamoyl)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide.

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

The canonical SMILES for 3-amino-3-methyl-N-[(3R)-1-[[4-[2-(methylcarbamoylsulfamoyl)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide is CNC(=O)NS(=O)(=O)c1ccccc1-c1ccc(CN2C(=O)[C@H](NC(=O)CC(C)(C)N)CCc3ccccc32)cc1.

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

The InChIKey is VKMBDGKWFPTZPH-XMMPIXPASA-N. The full InChI is InChI=1S/C30H35N5O5S/c1-30(2,31)18-27(36)33-24-17-16-22-8-4-6-10-25(22)35(28(24)37)19-20-12-14-21(15-13-20)23-9-5-7-11-26(23)41(39,40)34-29(38)32-3/h4-15,24H,16-19,31H2,1-3H3,(H,33,36)(H2,32,34,38)/t24-/m1/s1.

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

3-amino-3-methyl-N-[(3R)-1-[[4-[2-(methylcarbamoylsulfamoyl)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide has a molecular weight of 577.71 g/mol, XLogP of 3.06, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-3-methyl-N-[(3R)-1-[[4-[2-(methylcarbamoylsulfamoyl)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide is sourced from PubChem (CID 15293947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).