[8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-5-[[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]carbamoyl]-3,4-dihydro-2H-1-benzazocin-2-yl] methanesulfonate

C42H54N4O7S2 — CID 173094075

About [8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-5-[[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]carbamoyl]-3,4-dihydro-2H-1-benzazocin-2-yl] methanesulfonate

[8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-5-[[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]carbamoyl]-3,4-dihydro-2H-1-benzazocin-2-yl] methanesulfonate (PubChem CID 173094075) has the molecular formula C42H54N4O7S2 and a molecular weight of 791.05 g/mol. Its IUPAC name is [8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-5-[[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]carbamoyl]-3,4-dihydro-2H-1-benzazocin-2-yl] methanesulfonate.

Molecular Properties

• Compound Name: [8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-5-[[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]carbamoyl]-3,4-dihydro-2H-1-benzazocin-2-yl] methanesulfonate
• PubChem CID: 173094075
• Molecular Formula: C42H54N4O7S2
• Molecular Weight: 791.05 g/mol
• Exact Mass: 790.34
• IUPAC Name: [8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-5-[[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]carbamoyl]-3,4-dihydro-2H-1-benzazocin-2-yl] methanesulfonate
• SMILES: CCCCOCCOc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2ccc(S(=O)Cc4cncn4CCC)cc2)CCC(OS(C)(=O)=O)N3CC(C)C)cc1
• InChI: InChI=1S/C42H54N4O7S2/c1-6-8-22-51-23-24-52-38-15-9-32(10-16-38)33-11-19-40-35(25-33)26-34(12-20-41(53-55(5,49)50)46(40)28-31(3)4)42(47)44-36-13-17-39(18-14-36)54(48)29-37-27-43-30-45(37)21-7-2/h9-11,13-19,25-27,30-31,41H,6-8,12,20-24,28-29H2,1-5H3,(H,44,47)
• InChIKey: DSFTYLPXTFHQFZ-UHFFFAOYSA-N
• XLogP: 8.04
• TPSA: 129.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	791.05
LogP ≤ 5	8.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-5-[[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]carbamoyl]-3,4-dihydro-2H-1-benzazocin-2-yl] methanesulfonate?

The IUPAC name of [8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-5-[[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]carbamoyl]-3,4-dihydro-2H-1-benzazocin-2-yl] methanesulfonate (CID 173094075) is [8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-5-[[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]carbamoyl]-3,4-dihydro-2H-1-benzazocin-2-yl] methanesulfonate.

What is the SMILES notation for [8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-5-[[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]carbamoyl]-3,4-dihydro-2H-1-benzazocin-2-yl] methanesulfonate?

The canonical SMILES for [8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-5-[[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]carbamoyl]-3,4-dihydro-2H-1-benzazocin-2-yl] methanesulfonate is CCCCOCCOc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2ccc(S(=O)Cc4cncn4CCC)cc2)CCC(OS(C)(=O)=O)N3CC(C)C)cc1.

What is the InChIKey of [8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-5-[[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]carbamoyl]-3,4-dihydro-2H-1-benzazocin-2-yl] methanesulfonate?

The InChIKey is DSFTYLPXTFHQFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H54N4O7S2/c1-6-8-22-51-23-24-52-38-15-9-32(10-16-38)33-11-19-40-35(25-33)26-34(12-20-41(53-55(5,49)50)46(40)28-31(3)4)42(47)44-36-13-17-39(18-14-36)54(48)29-37-27-43-30-45(37)21-7-2/h9-11,13-19,25-27,30-31,41H,6-8,12,20-24,28-29H2,1-5H3,(H,44,47).

What are the key properties of [8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-5-[[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]carbamoyl]-3,4-dihydro-2H-1-benzazocin-2-yl] methanesulfonate?

[8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-5-[[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]carbamoyl]-3,4-dihydro-2H-1-benzazocin-2-yl] methanesulfonate has a molecular weight of 791.05 g/mol, XLogP of 8.04, 19 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-5-[[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]carbamoyl]-3,4-dihydro-2H-1-benzazocin-2-yl] methanesulfonate is sourced from PubChem (CID 173094075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).