N-ethyl-2-[4-[[3-[[3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanoyl]amino]-4-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]benzamide

C35H44N4O4 — CID 22851817

About N-ethyl-2-[4-[[3-[[3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanoyl]amino]-4-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]benzamide

N-ethyl-2-[4-[[3-[[3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanoyl]amino]-4-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]benzamide (PubChem CID 22851817) has the molecular formula C35H44N4O4 and a molecular weight of 584.76 g/mol. Its IUPAC name is N-ethyl-2-[4-[[3-[[3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanoyl]amino]-4-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]benzamide.

Molecular Properties

• Compound Name: N-ethyl-2-[4-[[3-[[3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanoyl]amino]-4-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]benzamide
• PubChem CID: 22851817
• Molecular Formula: C35H44N4O4
• Molecular Weight: 584.76 g/mol
• Exact Mass: 584.34
• IUPAC Name: N-ethyl-2-[4-[[3-[[3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanoyl]amino]-4-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]benzamide
• SMILES: CCNC(=O)c1ccccc1-c1ccc(CN2C(=O)C(NC(=O)CC(C)(C)NC[C@@H](C)O)C(C)Cc3ccccc32)cc1
• InChI: InChI=1S/C35H44N4O4/c1-6-36-33(42)29-13-9-8-12-28(29)26-17-15-25(16-18-26)22-39-30-14-10-7-11-27(30)19-23(2)32(34(39)43)38-31(41)20-35(4,5)37-21-24(3)40/h7-18,23-24,32,37,40H,6,19-22H2,1-5H3,(H,36,42)(H,38,41)/t23?,24-,32?/m1/s1
• InChIKey: YEZBSSOOCIGRIU-HMKMLLBWSA-N
• XLogP: 4.45
• TPSA: 110.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.76
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-ethyl-2-[4-[[3-[[3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanoyl]amino]-4-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]benzamide (CID 22851817) is N-ethyl-2-[4-[[3-[[3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanoyl]amino]-4-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]benzamide.

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

The canonical SMILES for N-ethyl-2-[4-[[3-[[3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanoyl]amino]-4-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]benzamide is CCNC(=O)c1ccccc1-c1ccc(CN2C(=O)C(NC(=O)CC(C)(C)NC[C@@H](C)O)C(C)Cc3ccccc32)cc1.

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

The InChIKey is YEZBSSOOCIGRIU-HMKMLLBWSA-N. The full InChI is InChI=1S/C35H44N4O4/c1-6-36-33(42)29-13-9-8-12-28(29)26-17-15-25(16-18-26)22-39-30-14-10-7-11-27(30)19-23(2)32(34(39)43)38-31(41)20-35(4,5)37-21-24(3)40/h7-18,23-24,32,37,40H,6,19-22H2,1-5H3,(H,36,42)(H,38,41)/t23?,24-,32?/m1/s1.

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

N-ethyl-2-[4-[[3-[[3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanoyl]amino]-4-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]benzamide has a molecular weight of 584.76 g/mol, XLogP of 4.45, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-2-[4-[[3-[[3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanoyl]amino]-4-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]benzamide is sourced from PubChem (CID 22851817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).