3-[(5E)-8-[4-(2-butoxyethoxy)phenyl]-5-[[4-[(S)-(5-methyl-1-propylimidazol-4-yl)methylsulfinyl]phenyl]carbamoyl]-3,4-dihydro-2H-1-benzazocin-1-yl]-2,2-dimethylpropanoic acid

C43H54N4O6S — CID 155303570

About 3-[(5E)-8-[4-(2-butoxyethoxy)phenyl]-5-[[4-[(S)-(5-methyl-1-propylimidazol-4-yl)methylsulfinyl]phenyl]carbamoyl]-3,4-dihydro-2H-1-benzazocin-1-yl]-2,2-dimethylpropanoic acid

3-[(5E)-8-[4-(2-butoxyethoxy)phenyl]-5-[[4-[(S)-(5-methyl-1-propylimidazol-4-yl)methylsulfinyl]phenyl]carbamoyl]-3,4-dihydro-2H-1-benzazocin-1-yl]-2,2-dimethylpropanoic acid (PubChem CID 155303570) has the molecular formula C43H54N4O6S and a molecular weight of 754.99 g/mol. Its IUPAC name is 3-[(5E)-8-[4-(2-butoxyethoxy)phenyl]-5-[[4-[(S)-(5-methyl-1-propylimidazol-4-yl)methylsulfinyl]phenyl]carbamoyl]-3,4-dihydro-2H-1-benzazocin-1-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

• Compound Name: 3-[(5E)-8-[4-(2-butoxyethoxy)phenyl]-5-[[4-[(S)-(5-methyl-1-propylimidazol-4-yl)methylsulfinyl]phenyl]carbamoyl]-3,4-dihydro-2H-1-benzazocin-1-yl]-2,2-dimethylpropanoic acid
• PubChem CID: 155303570
• Molecular Formula: C43H54N4O6S
• Molecular Weight: 754.99 g/mol
• Exact Mass: 754.38
• IUPAC Name: 3-[(5E)-8-[4-(2-butoxyethoxy)phenyl]-5-[[4-[(S)-(5-methyl-1-propylimidazol-4-yl)methylsulfinyl]phenyl]carbamoyl]-3,4-dihydro-2H-1-benzazocin-1-yl]-2,2-dimethylpropanoic acid
• SMILES: CCCCOCCOc1ccc(-c2ccc3c(c2)/C=C(/C(=O)Nc2ccc([S@@](=O)Cc4ncn(CCC)c4C)cc2)CCCN3CC(C)(C)C(=O)O)cc1
• InChI: InChI=1S/C43H54N4O6S/c1-6-8-23-52-24-25-53-37-16-11-32(12-17-37)33-13-20-40-35(26-33)27-34(10-9-22-46(40)29-43(4,5)42(49)50)41(48)45-36-14-18-38(19-15-36)54(51)28-39-31(3)47(21-7-2)30-44-39/h11-20,26-27,30H,6-10,21-25,28-29H2,1-5H3,(H,45,48)(H,49,50)/b34-27+/t54-/m0/s1
• InChIKey: XUWZBNYSZOCISO-OKWLBHDZSA-N
• XLogP: 8.50
• TPSA: 122.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.99
LogP ≤ 5	8.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[(5E)-8-[4-(2-butoxyethoxy)phenyl]-5-[[4-[(S)-(5-methyl-1-propylimidazol-4-yl)methylsulfinyl]phenyl]carbamoyl]-3,4-dihydro-2H-1-benzazocin-1-yl]-2,2-dimethylpropanoic acid (CID 155303570) is 3-[(5E)-8-[4-(2-butoxyethoxy)phenyl]-5-[[4-[(S)-(5-methyl-1-propylimidazol-4-yl)methylsulfinyl]phenyl]carbamoyl]-3,4-dihydro-2H-1-benzazocin-1-yl]-2,2-dimethylpropanoic acid.

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

The canonical SMILES for 3-[(5E)-8-[4-(2-butoxyethoxy)phenyl]-5-[[4-[(S)-(5-methyl-1-propylimidazol-4-yl)methylsulfinyl]phenyl]carbamoyl]-3,4-dihydro-2H-1-benzazocin-1-yl]-2,2-dimethylpropanoic acid is CCCCOCCOc1ccc(-c2ccc3c(c2)/C=C(/C(=O)Nc2ccc([S@@](=O)Cc4ncn(CCC)c4C)cc2)CCCN3CC(C)(C)C(=O)O)cc1.

What is the InChIKey of 3-[(5E)-8-[4-(2-butoxyethoxy)phenyl]-5-[[4-[(S)-(5-methyl-1-propylimidazol-4-yl)methylsulfinyl]phenyl]carbamoyl]-3,4-dihydro-2H-1-benzazocin-1-yl]-2,2-dimethylpropanoic acid?

The InChIKey is XUWZBNYSZOCISO-OKWLBHDZSA-N. The full InChI is InChI=1S/C43H54N4O6S/c1-6-8-23-52-24-25-53-37-16-11-32(12-17-37)33-13-20-40-35(26-33)27-34(10-9-22-46(40)29-43(4,5)42(49)50)41(48)45-36-14-18-38(19-15-36)54(51)28-39-31(3)47(21-7-2)30-44-39/h11-20,26-27,30H,6-10,21-25,28-29H2,1-5H3,(H,45,48)(H,49,50)/b34-27+/t54-/m0/s1.

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

3-[(5E)-8-[4-(2-butoxyethoxy)phenyl]-5-[[4-[(S)-(5-methyl-1-propylimidazol-4-yl)methylsulfinyl]phenyl]carbamoyl]-3,4-dihydro-2H-1-benzazocin-1-yl]-2,2-dimethylpropanoic acid has a molecular weight of 754.99 g/mol, XLogP of 8.50, 18 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5E)-8-[4-(2-butoxyethoxy)phenyl]-5-[[4-[(S)-(5-methyl-1-propylimidazol-4-yl)methylsulfinyl]phenyl]carbamoyl]-3,4-dihydro-2H-1-benzazocin-1-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 155303570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).