3-[[(2S)-2,3-dihydroxypropyl]amino]-N-[(3R)-1-[[4-[2-(ethylsulfamoyl)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide

C33H42N4O6S — CID 22854784

About 3-[[(2S)-2,3-dihydroxypropyl]amino]-N-[(3R)-1-[[4-[2-(ethylsulfamoyl)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide

3-[[(2S)-2,3-dihydroxypropyl]amino]-N-[(3R)-1-[[4-[2-(ethylsulfamoyl)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide (PubChem CID 22854784) has the molecular formula C33H42N4O6S and a molecular weight of 622.79 g/mol. Its IUPAC name is 3-[[(2S)-2,3-dihydroxypropyl]amino]-N-[(3R)-1-[[4-[2-(ethylsulfamoyl)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide.

Molecular Properties

• Compound Name: 3-[[(2S)-2,3-dihydroxypropyl]amino]-N-[(3R)-1-[[4-[2-(ethylsulfamoyl)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide
• PubChem CID: 22854784
• Molecular Formula: C33H42N4O6S
• Molecular Weight: 622.79 g/mol
• Exact Mass: 622.28
• IUPAC Name: 3-[[(2S)-2,3-dihydroxypropyl]amino]-N-[(3R)-1-[[4-[2-(ethylsulfamoyl)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide
• SMILES: CCNS(=O)(=O)c1ccccc1-c1ccc(CN2C(=O)[C@H](NC(=O)CC(C)(C)NC[C@H](O)CO)CCc3ccccc32)cc1
• InChI: InChI=1S/C33H42N4O6S/c1-4-35-44(42,43)30-12-8-6-10-27(30)24-15-13-23(14-16-24)21-37-29-11-7-5-9-25(29)17-18-28(32(37)41)36-31(40)19-33(2,3)34-20-26(39)22-38/h5-16,26,28,34-35,38-39H,4,17-22H2,1-3H3,(H,36,40)/t26-,28+/m0/s1
• InChIKey: QYLJFYYYLPZWMM-XTEPFMGCSA-N
• XLogP: 2.73
• TPSA: 148.07 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	622.79
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[[(2S)-2,3-dihydroxypropyl]amino]-N-[(3R)-1-[[4-[2-(ethylsulfamoyl)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide (CID 22854784) is 3-[[(2S)-2,3-dihydroxypropyl]amino]-N-[(3R)-1-[[4-[2-(ethylsulfamoyl)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide.

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

The canonical SMILES for 3-[[(2S)-2,3-dihydroxypropyl]amino]-N-[(3R)-1-[[4-[2-(ethylsulfamoyl)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide is CCNS(=O)(=O)c1ccccc1-c1ccc(CN2C(=O)[C@H](NC(=O)CC(C)(C)NC[C@H](O)CO)CCc3ccccc32)cc1.

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

The InChIKey is QYLJFYYYLPZWMM-XTEPFMGCSA-N. The full InChI is InChI=1S/C33H42N4O6S/c1-4-35-44(42,43)30-12-8-6-10-27(30)24-15-13-23(14-16-24)21-37-29-11-7-5-9-25(29)17-18-28(32(37)41)36-31(40)19-33(2,3)34-20-26(39)22-38/h5-16,26,28,34-35,38-39H,4,17-22H2,1-3H3,(H,36,40)/t26-,28+/m0/s1.

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

3-[[(2S)-2,3-dihydroxypropyl]amino]-N-[(3R)-1-[[4-[2-(ethylsulfamoyl)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide has a molecular weight of 622.79 g/mol, XLogP of 2.73, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2S)-2,3-dihydroxypropyl]amino]-N-[(3R)-1-[[4-[2-(ethylsulfamoyl)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide is sourced from PubChem (CID 22854784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).