(E)-3-[bis[3-[3-[(E)-dodec-2-enyl]-2,5-dioxopyrrolidin-1-yl]propyl]carbamoyl]henicos-5-enoic acid

C60H103N3O7 — CID 102330410

About (E)-3-[bis[3-[3-[(E)-dodec-2-enyl]-2,5-dioxopyrrolidin-1-yl]propyl]carbamoyl]henicos-5-enoic acid

(E)-3-[bis[3-[3-[(E)-dodec-2-enyl]-2,5-dioxopyrrolidin-1-yl]propyl]carbamoyl]henicos-5-enoic acid (PubChem CID 102330410) has the molecular formula C60H103N3O7 and a molecular weight of 978.50 g/mol. Its IUPAC name is (E)-3-[bis[3-[3-[(E)-dodec-2-enyl]-2,5-dioxopyrrolidin-1-yl]propyl]carbamoyl]henicos-5-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[bis[3-[3-[(E)-dodec-2-enyl]-2,5-dioxopyrrolidin-1-yl]propyl]carbamoyl]henicos-5-enoic acid
• PubChem CID: 102330410
• Molecular Formula: C60H103N3O7
• Molecular Weight: 978.50 g/mol
• Exact Mass: 977.78
• IUPAC Name: (E)-3-[bis[3-[3-[(E)-dodec-2-enyl]-2,5-dioxopyrrolidin-1-yl]propyl]carbamoyl]henicos-5-enoic acid
• SMILES: CCCCCCCCC/C=C/CC1CC(=O)N(CCCN(CCCN2C(=O)CC(C/C=C/CCCCCCCCC)C2=O)C(=O)C(C/C=C/CCCCCCCCCCCCCCC)CC(=O)O)C1=O
• InChI: InChI=1S/C60H103N3O7/c1-4-7-10-13-16-19-22-23-24-25-26-27-30-33-36-39-44-54(51-57(66)67)58(68)61(45-40-47-62-55(64)49-52(59(62)69)42-37-34-31-28-20-17-14-11-8-5-2)46-41-48-63-56(65)50-53(60(63)70)43-38-35-32-29-21-18-15-12-9-6-3/h34-39,52-54H,4-33,40-51H2,1-3H3,(H,66,67)/b37-34+,38-35+,39-36+
• InChIKey: MMLQPVFLPRDDFL-GMHCBVOVSA-N
• XLogP: 15.04
• TPSA: 132.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 47
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	978.50
LogP ≤ 5	15.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[bis[3-[3-[(E)-dodec-2-enyl]-2,5-dioxopyrrolidin-1-yl]propyl]carbamoyl]henicos-5-enoic acid?

The IUPAC name of (E)-3-[bis[3-[3-[(E)-dodec-2-enyl]-2,5-dioxopyrrolidin-1-yl]propyl]carbamoyl]henicos-5-enoic acid (CID 102330410) is (E)-3-[bis[3-[3-[(E)-dodec-2-enyl]-2,5-dioxopyrrolidin-1-yl]propyl]carbamoyl]henicos-5-enoic acid.

What is the SMILES notation for (E)-3-[bis[3-[3-[(E)-dodec-2-enyl]-2,5-dioxopyrrolidin-1-yl]propyl]carbamoyl]henicos-5-enoic acid?

The canonical SMILES for (E)-3-[bis[3-[3-[(E)-dodec-2-enyl]-2,5-dioxopyrrolidin-1-yl]propyl]carbamoyl]henicos-5-enoic acid is CCCCCCCCC/C=C/CC1CC(=O)N(CCCN(CCCN2C(=O)CC(C/C=C/CCCCCCCCC)C2=O)C(=O)C(C/C=C/CCCCCCCCCCCCCCC)CC(=O)O)C1=O.

What is the InChIKey of (E)-3-[bis[3-[3-[(E)-dodec-2-enyl]-2,5-dioxopyrrolidin-1-yl]propyl]carbamoyl]henicos-5-enoic acid?

The InChIKey is MMLQPVFLPRDDFL-GMHCBVOVSA-N. The full InChI is InChI=1S/C60H103N3O7/c1-4-7-10-13-16-19-22-23-24-25-26-27-30-33-36-39-44-54(51-57(66)67)58(68)61(45-40-47-62-55(64)49-52(59(62)69)42-37-34-31-28-20-17-14-11-8-5-2)46-41-48-63-56(65)50-53(60(63)70)43-38-35-32-29-21-18-15-12-9-6-3/h34-39,52-54H,4-33,40-51H2,1-3H3,(H,66,67)/b37-34+,38-35+,39-36+.

What are the key properties of (E)-3-[bis[3-[3-[(E)-dodec-2-enyl]-2,5-dioxopyrrolidin-1-yl]propyl]carbamoyl]henicos-5-enoic acid?

(E)-3-[bis[3-[3-[(E)-dodec-2-enyl]-2,5-dioxopyrrolidin-1-yl]propyl]carbamoyl]henicos-5-enoic acid has a molecular weight of 978.50 g/mol, XLogP of 15.04, 47 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[bis[3-[3-[(E)-dodec-2-enyl]-2,5-dioxopyrrolidin-1-yl]propyl]carbamoyl]henicos-5-enoic acid is sourced from PubChem (CID 102330410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).