4-tert-butyl-N-[3-[1-(3-methoxypropyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide

C32H35N3O4S — CID 83277714

About 4-tert-butyl-N-[3-[1-(3-methoxypropyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide

4-tert-butyl-N-[3-[1-(3-methoxypropyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide (PubChem CID 83277714) has the molecular formula C32H35N3O4S and a molecular weight of 557.72 g/mol. Its IUPAC name is 4-tert-butyl-N-[3-[1-(3-methoxypropyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide.

Molecular Properties

• Compound Name: 4-tert-butyl-N-[3-[1-(3-methoxypropyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
• PubChem CID: 83277714
• Molecular Formula: C32H35N3O4S
• Molecular Weight: 557.72 g/mol
• Exact Mass: 557.23
• IUPAC Name: 4-tert-butyl-N-[3-[1-(3-methoxypropyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
• SMILES: COCCCN1C(=O)C(Nc2ccc(C)cc2)=C(Sc2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2)C1=O
• InChI: InChI=1S/C32H35N3O4S/c1-21-10-16-24(17-11-21)33-27-28(31(38)35(30(27)37)18-7-19-39-5)40-26-9-6-8-25(20-26)34-29(36)22-12-14-23(15-13-22)32(2,3)4/h6,8-17,20,33H,7,18-19H2,1-5H3,(H,34,36)
• InChIKey: REMGXNNRZDJQCQ-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.72
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[3-[1-(3-methoxypropyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide?

The IUPAC name of 4-tert-butyl-N-[3-[1-(3-methoxypropyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide (CID 83277714) is 4-tert-butyl-N-[3-[1-(3-methoxypropyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide.

What is the SMILES notation for 4-tert-butyl-N-[3-[1-(3-methoxypropyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide?

The canonical SMILES for 4-tert-butyl-N-[3-[1-(3-methoxypropyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide is COCCCN1C(=O)C(Nc2ccc(C)cc2)=C(Sc2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2)C1=O.

What is the InChIKey of 4-tert-butyl-N-[3-[1-(3-methoxypropyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide?

The InChIKey is REMGXNNRZDJQCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N3O4S/c1-21-10-16-24(17-11-21)33-27-28(31(38)35(30(27)37)18-7-19-39-5)40-26-9-6-8-25(20-26)34-29(36)22-12-14-23(15-13-22)32(2,3)4/h6,8-17,20,33H,7,18-19H2,1-5H3,(H,34,36).

What are the key properties of 4-tert-butyl-N-[3-[1-(3-methoxypropyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide?

4-tert-butyl-N-[3-[1-(3-methoxypropyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide has a molecular weight of 557.72 g/mol, XLogP of 6.37, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-N-[3-[1-(3-methoxypropyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide is sourced from PubChem (CID 83277714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).