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

C31H35N7O3 — CID 18651443

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

3-amino-N-[(3R)-1-[[4-[2-[1-(2-hydroxyethyl)tetrazol-5-yl]phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide (PubChem CID 18651443) has the molecular formula C31H35N7O3 and a molecular weight of 553.67 g/mol. Its IUPAC name is 3-amino-N-[(3R)-1-[[4-[2-[1-(2-hydroxyethyl)tetrazol-5-yl]phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide.

Molecular Properties

• Compound Name: 3-amino-N-[(3R)-1-[[4-[2-[1-(2-hydroxyethyl)tetrazol-5-yl]phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide
• PubChem CID: 18651443
• Molecular Formula: C31H35N7O3
• Molecular Weight: 553.67 g/mol
• Exact Mass: 553.28
• IUPAC Name: 3-amino-N-[(3R)-1-[[4-[2-[1-(2-hydroxyethyl)tetrazol-5-yl]phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide
• SMILES: CC(C)(N)CC(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3-c3nnnn3CCO)cc2)C1=O
• InChI: InChI=1S/C31H35N7O3/c1-31(2,32)19-28(40)33-26-16-15-23-7-3-6-10-27(23)37(30(26)41)20-21-11-13-22(14-12-21)24-8-4-5-9-25(24)29-34-35-36-38(29)17-18-39/h3-14,26,39H,15-20,32H2,1-2H3,(H,33,40)/t26-/m1/s1
• InChIKey: OUVZMLAATYWUJQ-AREMUKBSSA-N
• XLogP: 3.09
• TPSA: 139.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.67
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-amino-N-[(3R)-1-[[4-[2-[1-(2-hydroxyethyl)tetrazol-5-yl]phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide (CID 18651443) is 3-amino-N-[(3R)-1-[[4-[2-[1-(2-hydroxyethyl)tetrazol-5-yl]phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide.

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

The canonical SMILES for 3-amino-N-[(3R)-1-[[4-[2-[1-(2-hydroxyethyl)tetrazol-5-yl]phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide is CC(C)(N)CC(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3-c3nnnn3CCO)cc2)C1=O.

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

The InChIKey is OUVZMLAATYWUJQ-AREMUKBSSA-N. The full InChI is InChI=1S/C31H35N7O3/c1-31(2,32)19-28(40)33-26-16-15-23-7-3-6-10-27(23)37(30(26)41)20-21-11-13-22(14-12-21)24-8-4-5-9-25(24)29-34-35-36-38(29)17-18-39/h3-14,26,39H,15-20,32H2,1-2H3,(H,33,40)/t26-/m1/s1.

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

3-amino-N-[(3R)-1-[[4-[2-[1-(2-hydroxyethyl)tetrazol-5-yl]phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide has a molecular weight of 553.67 g/mol, XLogP of 3.09, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-N-[(3R)-1-[[4-[2-[1-(2-hydroxyethyl)tetrazol-5-yl]phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide is sourced from PubChem (CID 18651443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).