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

C29H28N8O3 — CID 18657956

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

2-amino-2-methyl-N-[(3R)-2-oxo-1-[[2-[2-(2H-tetrazol-5-yl)phenyl]-1,3-benzoxazol-5-yl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide (PubChem CID 18657956) has the molecular formula C29H28N8O3 and a molecular weight of 536.60 g/mol. Its IUPAC name is 2-amino-2-methyl-N-[(3R)-2-oxo-1-[[2-[2-(2H-tetrazol-5-yl)phenyl]-1,3-benzoxazol-5-yl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide.

Molecular Properties

• Compound Name: 2-amino-2-methyl-N-[(3R)-2-oxo-1-[[2-[2-(2H-tetrazol-5-yl)phenyl]-1,3-benzoxazol-5-yl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide
• PubChem CID: 18657956
• Molecular Formula: C29H28N8O3
• Molecular Weight: 536.60 g/mol
• Exact Mass: 536.23
• IUPAC Name: 2-amino-2-methyl-N-[(3R)-2-oxo-1-[[2-[2-(2H-tetrazol-5-yl)phenyl]-1,3-benzoxazol-5-yl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide
• SMILES: CC(C)(N)C(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc3oc(-c4ccccc4-c4nn[nH]n4)nc3c2)C1=O
• InChI: InChI=1S/C29H28N8O3/c1-29(2,30)28(39)32-21-13-12-18-7-3-6-10-23(18)37(27(21)38)16-17-11-14-24-22(15-17)31-26(40-24)20-9-5-4-8-19(20)25-33-35-36-34-25/h3-11,14-15,21H,12-13,16,30H2,1-2H3,(H,32,39)(H,33,34,35,36)/t21-/m1/s1
• InChIKey: YHYKLPVLJNOHRJ-OAQYLSRUSA-N
• XLogP: 3.38
• TPSA: 155.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.60
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-amino-2-methyl-N-[(3R)-2-oxo-1-[[2-[2-(2H-tetrazol-5-yl)phenyl]-1,3-benzoxazol-5-yl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide (CID 18657956) is 2-amino-2-methyl-N-[(3R)-2-oxo-1-[[2-[2-(2H-tetrazol-5-yl)phenyl]-1,3-benzoxazol-5-yl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide.

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

The canonical SMILES for 2-amino-2-methyl-N-[(3R)-2-oxo-1-[[2-[2-(2H-tetrazol-5-yl)phenyl]-1,3-benzoxazol-5-yl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide is CC(C)(N)C(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc3oc(-c4ccccc4-c4nn[nH]n4)nc3c2)C1=O.

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

The InChIKey is YHYKLPVLJNOHRJ-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H28N8O3/c1-29(2,30)28(39)32-21-13-12-18-7-3-6-10-23(18)37(27(21)38)16-17-11-14-24-22(15-17)31-26(40-24)20-9-5-4-8-19(20)25-33-35-36-34-25/h3-11,14-15,21H,12-13,16,30H2,1-2H3,(H,32,39)(H,33,34,35,36)/t21-/m1/s1.

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

2-amino-2-methyl-N-[(3R)-2-oxo-1-[[2-[2-(2H-tetrazol-5-yl)phenyl]-1,3-benzoxazol-5-yl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide has a molecular weight of 536.60 g/mol, XLogP of 3.38, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-2-methyl-N-[(3R)-2-oxo-1-[[2-[2-(2H-tetrazol-5-yl)phenyl]-1,3-benzoxazol-5-yl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide is sourced from PubChem (CID 18657956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).