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

C30H32N6O3 — CID 139681334

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

2-amino-3-methyl-N-[(3R)-2-oxo-1-[[4-[2-(5-oxo-4H-1,2,4-triazol-1-yl)phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide (PubChem CID 139681334) has the molecular formula C30H32N6O3 and a molecular weight of 524.63 g/mol. Its IUPAC name is 2-amino-3-methyl-N-[(3R)-2-oxo-1-[[4-[2-(5-oxo-4H-1,2,4-triazol-1-yl)phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide.

Molecular Properties

• Compound Name: 2-amino-3-methyl-N-[(3R)-2-oxo-1-[[4-[2-(5-oxo-4H-1,2,4-triazol-1-yl)phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide
• PubChem CID: 139681334
• Molecular Formula: C30H32N6O3
• Molecular Weight: 524.63 g/mol
• Exact Mass: 524.25
• IUPAC Name: 2-amino-3-methyl-N-[(3R)-2-oxo-1-[[4-[2-(5-oxo-4H-1,2,4-triazol-1-yl)phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide
• SMILES: CC(C)C(N)C(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3-n3nc[nH]c3=O)cc2)C1=O
• InChI: InChI=1S/C30H32N6O3/c1-19(2)27(31)28(37)34-24-16-15-22-7-3-5-9-25(22)35(29(24)38)17-20-11-13-21(14-12-20)23-8-4-6-10-26(23)36-30(39)32-18-33-36/h3-14,18-19,24,27H,15-17,31H2,1-2H3,(H,34,37)(H,32,33,39)/t24-,27?/m1/s1
• InChIKey: FLHICDLIXAMHTH-DXDQHDRFSA-N
• XLogP: 3.18
• TPSA: 126.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.63
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-amino-3-methyl-N-[(3R)-2-oxo-1-[[4-[2-(5-oxo-4H-1,2,4-triazol-1-yl)phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide (CID 139681334) is 2-amino-3-methyl-N-[(3R)-2-oxo-1-[[4-[2-(5-oxo-4H-1,2,4-triazol-1-yl)phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide.

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

The canonical SMILES for 2-amino-3-methyl-N-[(3R)-2-oxo-1-[[4-[2-(5-oxo-4H-1,2,4-triazol-1-yl)phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide is CC(C)C(N)C(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3-n3nc[nH]c3=O)cc2)C1=O.

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

The InChIKey is FLHICDLIXAMHTH-DXDQHDRFSA-N. The full InChI is InChI=1S/C30H32N6O3/c1-19(2)27(31)28(37)34-24-16-15-22-7-3-5-9-25(22)35(29(24)38)17-20-11-13-21(14-12-20)23-8-4-6-10-26(23)36-30(39)32-18-33-36/h3-14,18-19,24,27H,15-17,31H2,1-2H3,(H,34,37)(H,32,33,39)/t24-,27?/m1/s1.

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

2-amino-3-methyl-N-[(3R)-2-oxo-1-[[4-[2-(5-oxo-4H-1,2,4-triazol-1-yl)phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide has a molecular weight of 524.63 g/mol, XLogP of 3.18, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-3-methyl-N-[(3R)-2-oxo-1-[[4-[2-(5-oxo-4H-1,2,4-triazol-1-yl)phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide is sourced from PubChem (CID 139681334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).