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

C42H52N4O6S — CID 139373255

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

3-[(5E)-8-[4-(2-butoxyethoxy)phenyl]-5-[[4-[(S)-(2,5-dimethyl-3-propylimidazol-4-yl)methylsulfinyl]phenyl]carbamoyl]-3,4-dihydro-2H-1-benzazocin-1-yl]propanoic acid (PubChem CID 139373255) has the molecular formula C42H52N4O6S and a molecular weight of 740.97 g/mol. Its IUPAC name is 3-[(5E)-8-[4-(2-butoxyethoxy)phenyl]-5-[[4-[(S)-(2,5-dimethyl-3-propylimidazol-4-yl)methylsulfinyl]phenyl]carbamoyl]-3,4-dihydro-2H-1-benzazocin-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(5E)-8-[4-(2-butoxyethoxy)phenyl]-5-[[4-[(S)-(2,5-dimethyl-3-propylimidazol-4-yl)methylsulfinyl]phenyl]carbamoyl]-3,4-dihydro-2H-1-benzazocin-1-yl]propanoic acid
• PubChem CID: 139373255
• Molecular Formula: C42H52N4O6S
• Molecular Weight: 740.97 g/mol
• Exact Mass: 740.36
• IUPAC Name: 3-[(5E)-8-[4-(2-butoxyethoxy)phenyl]-5-[[4-[(S)-(2,5-dimethyl-3-propylimidazol-4-yl)methylsulfinyl]phenyl]carbamoyl]-3,4-dihydro-2H-1-benzazocin-1-yl]propanoic acid
• SMILES: CCCCOCCOc1ccc(-c2ccc3c(c2)/C=C(/C(=O)Nc2ccc([S@@](=O)Cc4c(C)nc(C)n4CCC)cc2)CCCN3CCC(=O)O)cc1
• InChI: InChI=1S/C42H52N4O6S/c1-5-7-24-51-25-26-52-37-15-10-32(11-16-37)33-12-19-39-35(27-33)28-34(9-8-22-45(39)23-20-41(47)48)42(49)44-36-13-17-38(18-14-36)53(50)29-40-30(3)43-31(4)46(40)21-6-2/h10-19,27-28H,5-9,20-26,29H2,1-4H3,(H,44,49)(H,47,48)/b34-28+/t53-/m0/s1
• InChIKey: RTZVCMFPWXLHPK-VCYQPEMXSA-N
• XLogP: 8.18
• TPSA: 122.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.97
LogP ≤ 5	8.18
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)-(2,5-dimethyl-3-propylimidazol-4-yl)methylsulfinyl]phenyl]carbamoyl]-3,4-dihydro-2H-1-benzazocin-1-yl]propanoic acid?

The IUPAC name of 3-[(5E)-8-[4-(2-butoxyethoxy)phenyl]-5-[[4-[(S)-(2,5-dimethyl-3-propylimidazol-4-yl)methylsulfinyl]phenyl]carbamoyl]-3,4-dihydro-2H-1-benzazocin-1-yl]propanoic acid (CID 139373255) is 3-[(5E)-8-[4-(2-butoxyethoxy)phenyl]-5-[[4-[(S)-(2,5-dimethyl-3-propylimidazol-4-yl)methylsulfinyl]phenyl]carbamoyl]-3,4-dihydro-2H-1-benzazocin-1-yl]propanoic acid.

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

The canonical SMILES for 3-[(5E)-8-[4-(2-butoxyethoxy)phenyl]-5-[[4-[(S)-(2,5-dimethyl-3-propylimidazol-4-yl)methylsulfinyl]phenyl]carbamoyl]-3,4-dihydro-2H-1-benzazocin-1-yl]propanoic acid is CCCCOCCOc1ccc(-c2ccc3c(c2)/C=C(/C(=O)Nc2ccc([S@@](=O)Cc4c(C)nc(C)n4CCC)cc2)CCCN3CCC(=O)O)cc1.

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

The InChIKey is RTZVCMFPWXLHPK-VCYQPEMXSA-N. The full InChI is InChI=1S/C42H52N4O6S/c1-5-7-24-51-25-26-52-37-15-10-32(11-16-37)33-12-19-39-35(27-33)28-34(9-8-22-45(39)23-20-41(47)48)42(49)44-36-13-17-38(18-14-36)53(50)29-40-30(3)43-31(4)46(40)21-6-2/h10-19,27-28H,5-9,20-26,29H2,1-4H3,(H,44,49)(H,47,48)/b34-28+/t53-/m0/s1.

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

3-[(5E)-8-[4-(2-butoxyethoxy)phenyl]-5-[[4-[(S)-(2,5-dimethyl-3-propylimidazol-4-yl)methylsulfinyl]phenyl]carbamoyl]-3,4-dihydro-2H-1-benzazocin-1-yl]propanoic acid has a molecular weight of 740.97 g/mol, XLogP of 8.18, 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)-(2,5-dimethyl-3-propylimidazol-4-yl)methylsulfinyl]phenyl]carbamoyl]-3,4-dihydro-2H-1-benzazocin-1-yl]propanoic acid is sourced from PubChem (CID 139373255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).