6-[bis[2-[(2-iodoacetyl)amino]ethyl]amino]-2-(2,5-dioxopyrrolidin-1-yl)-6-oxohexanoic acid

C18H26I2N4O7 — CID 154033815

About 6-[bis[2-[(2-iodoacetyl)amino]ethyl]amino]-2-(2,5-dioxopyrrolidin-1-yl)-6-oxohexanoic acid

6-[bis[2-[(2-iodoacetyl)amino]ethyl]amino]-2-(2,5-dioxopyrrolidin-1-yl)-6-oxohexanoic acid (PubChem CID 154033815) has the molecular formula C18H26I2N4O7 and a molecular weight of 664.23 g/mol. Its IUPAC name is 6-[bis[2-[(2-iodoacetyl)amino]ethyl]amino]-2-(2,5-dioxopyrrolidin-1-yl)-6-oxohexanoic acid.

Molecular Properties

• Compound Name: 6-[bis[2-[(2-iodoacetyl)amino]ethyl]amino]-2-(2,5-dioxopyrrolidin-1-yl)-6-oxohexanoic acid
• PubChem CID: 154033815
• Molecular Formula: C18H26I2N4O7
• Molecular Weight: 664.23 g/mol
• Exact Mass: 663.99
• IUPAC Name: 6-[bis[2-[(2-iodoacetyl)amino]ethyl]amino]-2-(2,5-dioxopyrrolidin-1-yl)-6-oxohexanoic acid
• SMILES: O=C(CI)NCCN(CCNC(=O)CI)C(=O)CCCC(C(=O)O)N1C(=O)CCC1=O
• InChI: InChI=1S/C18H26I2N4O7/c19-10-13(25)21-6-8-23(9-7-22-14(26)11-20)15(27)3-1-2-12(18(30)31)24-16(28)4-5-17(24)29/h12H,1-11H2,(H,21,25)(H,22,26)(H,30,31)
• InChIKey: VXLSOWMOJPVMJG-UHFFFAOYSA-N
• XLogP: -0.31
• TPSA: 153.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	664.23
LogP ≤ 5	-0.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[bis[2-[(2-iodoacetyl)amino]ethyl]amino]-2-(2,5-dioxopyrrolidin-1-yl)-6-oxohexanoic acid?

The IUPAC name of 6-[bis[2-[(2-iodoacetyl)amino]ethyl]amino]-2-(2,5-dioxopyrrolidin-1-yl)-6-oxohexanoic acid (CID 154033815) is 6-[bis[2-[(2-iodoacetyl)amino]ethyl]amino]-2-(2,5-dioxopyrrolidin-1-yl)-6-oxohexanoic acid.

What is the SMILES notation for 6-[bis[2-[(2-iodoacetyl)amino]ethyl]amino]-2-(2,5-dioxopyrrolidin-1-yl)-6-oxohexanoic acid?

The canonical SMILES for 6-[bis[2-[(2-iodoacetyl)amino]ethyl]amino]-2-(2,5-dioxopyrrolidin-1-yl)-6-oxohexanoic acid is O=C(CI)NCCN(CCNC(=O)CI)C(=O)CCCC(C(=O)O)N1C(=O)CCC1=O.

What is the InChIKey of 6-[bis[2-[(2-iodoacetyl)amino]ethyl]amino]-2-(2,5-dioxopyrrolidin-1-yl)-6-oxohexanoic acid?

The InChIKey is VXLSOWMOJPVMJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26I2N4O7/c19-10-13(25)21-6-8-23(9-7-22-14(26)11-20)15(27)3-1-2-12(18(30)31)24-16(28)4-5-17(24)29/h12H,1-11H2,(H,21,25)(H,22,26)(H,30,31).

What are the key properties of 6-[bis[2-[(2-iodoacetyl)amino]ethyl]amino]-2-(2,5-dioxopyrrolidin-1-yl)-6-oxohexanoic acid?

6-[bis[2-[(2-iodoacetyl)amino]ethyl]amino]-2-(2,5-dioxopyrrolidin-1-yl)-6-oxohexanoic acid has a molecular weight of 664.23 g/mol, XLogP of -0.31, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[bis[2-[(2-iodoacetyl)amino]ethyl]amino]-2-(2,5-dioxopyrrolidin-1-yl)-6-oxohexanoic acid is sourced from PubChem (CID 154033815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).