3-amino-3-methyl-N-[2-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3,4,5,6-tetrahydro-1-benzazocin-3-yl]butanamide

C30H33N7O2 — CID 10346705

About 3-amino-3-methyl-N-[2-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3,4,5,6-tetrahydro-1-benzazocin-3-yl]butanamide

3-amino-3-methyl-N-[2-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3,4,5,6-tetrahydro-1-benzazocin-3-yl]butanamide (PubChem CID 10346705) has the molecular formula C30H33N7O2 and a molecular weight of 523.64 g/mol. Its IUPAC name is 3-amino-3-methyl-N-[2-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3,4,5,6-tetrahydro-1-benzazocin-3-yl]butanamide.

Molecular Properties

• Compound Name: 3-amino-3-methyl-N-[2-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3,4,5,6-tetrahydro-1-benzazocin-3-yl]butanamide
• PubChem CID: 10346705
• Molecular Formula: C30H33N7O2
• Molecular Weight: 523.64 g/mol
• Exact Mass: 523.27
• IUPAC Name: 3-amino-3-methyl-N-[2-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3,4,5,6-tetrahydro-1-benzazocin-3-yl]butanamide
• SMILES: CC(C)(N)CC(=O)NC1CCCc2ccccc2N(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)C1=O
• InChI: InChI=1S/C30H33N7O2/c1-30(2,31)18-27(38)32-25-12-7-9-22-8-3-6-13-26(22)37(29(25)39)19-20-14-16-21(17-15-20)23-10-4-5-11-24(23)28-33-35-36-34-28/h3-6,8,10-11,13-17,25H,7,9,12,18-19,31H2,1-2H3,(H,32,38)(H,33,34,35,36)
• InChIKey: PXEZIOFUCJJKFY-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 129.89 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	523.64
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-methyl-N-[2-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3,4,5,6-tetrahydro-1-benzazocin-3-yl]butanamide?

The IUPAC name of 3-amino-3-methyl-N-[2-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3,4,5,6-tetrahydro-1-benzazocin-3-yl]butanamide (CID 10346705) is 3-amino-3-methyl-N-[2-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3,4,5,6-tetrahydro-1-benzazocin-3-yl]butanamide.

What is the SMILES notation for 3-amino-3-methyl-N-[2-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3,4,5,6-tetrahydro-1-benzazocin-3-yl]butanamide?

The canonical SMILES for 3-amino-3-methyl-N-[2-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3,4,5,6-tetrahydro-1-benzazocin-3-yl]butanamide is CC(C)(N)CC(=O)NC1CCCc2ccccc2N(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)C1=O.

What is the InChIKey of 3-amino-3-methyl-N-[2-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3,4,5,6-tetrahydro-1-benzazocin-3-yl]butanamide?

The InChIKey is PXEZIOFUCJJKFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N7O2/c1-30(2,31)18-27(38)32-25-12-7-9-22-8-3-6-13-26(22)37(29(25)39)19-20-14-16-21(17-15-20)23-10-4-5-11-24(23)28-33-35-36-34-28/h3-6,8,10-11,13-17,25H,7,9,12,18-19,31H2,1-2H3,(H,32,38)(H,33,34,35,36).

What are the key properties of 3-amino-3-methyl-N-[2-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3,4,5,6-tetrahydro-1-benzazocin-3-yl]butanamide?

3-amino-3-methyl-N-[2-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3,4,5,6-tetrahydro-1-benzazocin-3-yl]butanamide has a molecular weight of 523.64 g/mol, XLogP of 4.02, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-3-methyl-N-[2-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3,4,5,6-tetrahydro-1-benzazocin-3-yl]butanamide is sourced from PubChem (CID 10346705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).