9-(2,5-dioxopyrrol-1-yl)-2-methyl-N-[5-methyl-3,6-dioxo-6-(6-oxoheptylsulfanylmethylamino)hexan-2-yl]-4-oxononanamide

C29H45N3O7S — CID 158044260

About 9-(2,5-dioxopyrrol-1-yl)-2-methyl-N-[5-methyl-3,6-dioxo-6-(6-oxoheptylsulfanylmethylamino)hexan-2-yl]-4-oxononanamide

9-(2,5-dioxopyrrol-1-yl)-2-methyl-N-[5-methyl-3,6-dioxo-6-(6-oxoheptylsulfanylmethylamino)hexan-2-yl]-4-oxononanamide (PubChem CID 158044260) has the molecular formula C29H45N3O7S and a molecular weight of 579.76 g/mol. Its IUPAC name is 9-(2,5-dioxopyrrol-1-yl)-2-methyl-N-[5-methyl-3,6-dioxo-6-(6-oxoheptylsulfanylmethylamino)hexan-2-yl]-4-oxononanamide.

Molecular Properties

• Compound Name: 9-(2,5-dioxopyrrol-1-yl)-2-methyl-N-[5-methyl-3,6-dioxo-6-(6-oxoheptylsulfanylmethylamino)hexan-2-yl]-4-oxononanamide
• PubChem CID: 158044260
• Molecular Formula: C29H45N3O7S
• Molecular Weight: 579.76 g/mol
• Exact Mass: 579.30
• IUPAC Name: 9-(2,5-dioxopyrrol-1-yl)-2-methyl-N-[5-methyl-3,6-dioxo-6-(6-oxoheptylsulfanylmethylamino)hexan-2-yl]-4-oxononanamide
• SMILES: CC(=O)CCCCCSCNC(=O)C(C)CC(=O)C(C)NC(=O)C(C)CC(=O)CCCCCN1C(=O)C=CC1=O
• InChI: InChI=1S/C29H45N3O7S/c1-20(17-24(34)12-8-5-9-15-32-26(36)13-14-27(32)37)29(39)31-23(4)25(35)18-21(2)28(38)30-19-40-16-10-6-7-11-22(3)33/h13-14,20-21,23H,5-12,15-19H2,1-4H3,(H,30,38)(H,31,39)
• InChIKey: XXSHANVWSVZYQE-UHFFFAOYSA-N
• XLogP: 3.12
• TPSA: 146.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 22
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.76
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-(2,5-dioxopyrrol-1-yl)-2-methyl-N-[5-methyl-3,6-dioxo-6-(6-oxoheptylsulfanylmethylamino)hexan-2-yl]-4-oxononanamide?

The IUPAC name of 9-(2,5-dioxopyrrol-1-yl)-2-methyl-N-[5-methyl-3,6-dioxo-6-(6-oxoheptylsulfanylmethylamino)hexan-2-yl]-4-oxononanamide (CID 158044260) is 9-(2,5-dioxopyrrol-1-yl)-2-methyl-N-[5-methyl-3,6-dioxo-6-(6-oxoheptylsulfanylmethylamino)hexan-2-yl]-4-oxononanamide.

What is the SMILES notation for 9-(2,5-dioxopyrrol-1-yl)-2-methyl-N-[5-methyl-3,6-dioxo-6-(6-oxoheptylsulfanylmethylamino)hexan-2-yl]-4-oxononanamide?

The canonical SMILES for 9-(2,5-dioxopyrrol-1-yl)-2-methyl-N-[5-methyl-3,6-dioxo-6-(6-oxoheptylsulfanylmethylamino)hexan-2-yl]-4-oxononanamide is CC(=O)CCCCCSCNC(=O)C(C)CC(=O)C(C)NC(=O)C(C)CC(=O)CCCCCN1C(=O)C=CC1=O.

What is the InChIKey of 9-(2,5-dioxopyrrol-1-yl)-2-methyl-N-[5-methyl-3,6-dioxo-6-(6-oxoheptylsulfanylmethylamino)hexan-2-yl]-4-oxononanamide?

The InChIKey is XXSHANVWSVZYQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H45N3O7S/c1-20(17-24(34)12-8-5-9-15-32-26(36)13-14-27(32)37)29(39)31-23(4)25(35)18-21(2)28(38)30-19-40-16-10-6-7-11-22(3)33/h13-14,20-21,23H,5-12,15-19H2,1-4H3,(H,30,38)(H,31,39).

What are the key properties of 9-(2,5-dioxopyrrol-1-yl)-2-methyl-N-[5-methyl-3,6-dioxo-6-(6-oxoheptylsulfanylmethylamino)hexan-2-yl]-4-oxononanamide?

9-(2,5-dioxopyrrol-1-yl)-2-methyl-N-[5-methyl-3,6-dioxo-6-(6-oxoheptylsulfanylmethylamino)hexan-2-yl]-4-oxononanamide has a molecular weight of 579.76 g/mol, XLogP of 3.12, 22 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(2,5-dioxopyrrol-1-yl)-2-methyl-N-[5-methyl-3,6-dioxo-6-(6-oxoheptylsulfanylmethylamino)hexan-2-yl]-4-oxononanamide is sourced from PubChem (CID 158044260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).