N'-[2-[4-(2,5-dioxopyrrol-1-yl)butanoyl-methylamino]ethyl]-N'-methyl-N-(2-propyl-[1,3]thiazolo[4,5-c]quinolin-4-yl)butanediamide

C29H34N6O5S — CID 59372572

About N'-[2-[4-(2,5-dioxopyrrol-1-yl)butanoyl-methylamino]ethyl]-N'-methyl-N-(2-propyl-[1,3]thiazolo[4,5-c]quinolin-4-yl)butanediamide

N'-[2-[4-(2,5-dioxopyrrol-1-yl)butanoyl-methylamino]ethyl]-N'-methyl-N-(2-propyl-[1,3]thiazolo[4,5-c]quinolin-4-yl)butanediamide (PubChem CID 59372572) has the molecular formula C29H34N6O5S and a molecular weight of 578.70 g/mol. Its IUPAC name is N'-[2-[4-(2,5-dioxopyrrol-1-yl)butanoyl-methylamino]ethyl]-N'-methyl-N-(2-propyl-[1,3]thiazolo[4,5-c]quinolin-4-yl)butanediamide.

Molecular Properties

• Compound Name: N'-[2-[4-(2,5-dioxopyrrol-1-yl)butanoyl-methylamino]ethyl]-N'-methyl-N-(2-propyl-[1,3]thiazolo[4,5-c]quinolin-4-yl)butanediamide
• PubChem CID: 59372572
• Molecular Formula: C29H34N6O5S
• Molecular Weight: 578.70 g/mol
• Exact Mass: 578.23
• IUPAC Name: N'-[2-[4-(2,5-dioxopyrrol-1-yl)butanoyl-methylamino]ethyl]-N'-methyl-N-(2-propyl-[1,3]thiazolo[4,5-c]quinolin-4-yl)butanediamide
• SMILES: CCCc1nc2c(NC(=O)CCC(=O)N(C)CCN(C)C(=O)CCCN3C(=O)C=CC3=O)nc3ccccc3c2s1
• InChI: InChI=1S/C29H34N6O5S/c1-4-8-22-32-27-28(41-22)19-9-5-6-10-20(19)30-29(27)31-21(36)12-13-24(38)34(3)18-17-33(2)23(37)11-7-16-35-25(39)14-15-26(35)40/h5-6,9-10,14-15H,4,7-8,11-13,16-18H2,1-3H3,(H,30,31,36)
• InChIKey: WNPDGLGNIDSHAM-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 132.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.70
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[2-[4-(2,5-dioxopyrrol-1-yl)butanoyl-methylamino]ethyl]-N'-methyl-N-(2-propyl-[1,3]thiazolo[4,5-c]quinolin-4-yl)butanediamide?

The IUPAC name of N'-[2-[4-(2,5-dioxopyrrol-1-yl)butanoyl-methylamino]ethyl]-N'-methyl-N-(2-propyl-[1,3]thiazolo[4,5-c]quinolin-4-yl)butanediamide (CID 59372572) is N'-[2-[4-(2,5-dioxopyrrol-1-yl)butanoyl-methylamino]ethyl]-N'-methyl-N-(2-propyl-[1,3]thiazolo[4,5-c]quinolin-4-yl)butanediamide.

What is the SMILES notation for N'-[2-[4-(2,5-dioxopyrrol-1-yl)butanoyl-methylamino]ethyl]-N'-methyl-N-(2-propyl-[1,3]thiazolo[4,5-c]quinolin-4-yl)butanediamide?

The canonical SMILES for N'-[2-[4-(2,5-dioxopyrrol-1-yl)butanoyl-methylamino]ethyl]-N'-methyl-N-(2-propyl-[1,3]thiazolo[4,5-c]quinolin-4-yl)butanediamide is CCCc1nc2c(NC(=O)CCC(=O)N(C)CCN(C)C(=O)CCCN3C(=O)C=CC3=O)nc3ccccc3c2s1.

What is the InChIKey of N'-[2-[4-(2,5-dioxopyrrol-1-yl)butanoyl-methylamino]ethyl]-N'-methyl-N-(2-propyl-[1,3]thiazolo[4,5-c]quinolin-4-yl)butanediamide?

The InChIKey is WNPDGLGNIDSHAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6O5S/c1-4-8-22-32-27-28(41-22)19-9-5-6-10-20(19)30-29(27)31-21(36)12-13-24(38)34(3)18-17-33(2)23(37)11-7-16-35-25(39)14-15-26(35)40/h5-6,9-10,14-15H,4,7-8,11-13,16-18H2,1-3H3,(H,30,31,36).

What are the key properties of N'-[2-[4-(2,5-dioxopyrrol-1-yl)butanoyl-methylamino]ethyl]-N'-methyl-N-(2-propyl-[1,3]thiazolo[4,5-c]quinolin-4-yl)butanediamide?

N'-[2-[4-(2,5-dioxopyrrol-1-yl)butanoyl-methylamino]ethyl]-N'-methyl-N-(2-propyl-[1,3]thiazolo[4,5-c]quinolin-4-yl)butanediamide has a molecular weight of 578.70 g/mol, XLogP of 3.14, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[2-[4-(2,5-dioxopyrrol-1-yl)butanoyl-methylamino]ethyl]-N'-methyl-N-(2-propyl-[1,3]thiazolo[4,5-c]quinolin-4-yl)butanediamide is sourced from PubChem (CID 59372572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).