1-acetyl-N-[4-[5-[4-[(1-acetylpyrrolidine-2-carbonyl)amino]phenyl]thiophen-2-yl]phenyl]pyrrolidine-2-carboxamide

C30H32N4O4S — CID 76815353

About 1-acetyl-N-[4-[5-[4-[(1-acetylpyrrolidine-2-carbonyl)amino]phenyl]thiophen-2-yl]phenyl]pyrrolidine-2-carboxamide

1-acetyl-N-[4-[5-[4-[(1-acetylpyrrolidine-2-carbonyl)amino]phenyl]thiophen-2-yl]phenyl]pyrrolidine-2-carboxamide (PubChem CID 76815353) has the molecular formula C30H32N4O4S and a molecular weight of 544.68 g/mol. Its IUPAC name is 1-acetyl-N-[4-[5-[4-[(1-acetylpyrrolidine-2-carbonyl)amino]phenyl]thiophen-2-yl]phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-acetyl-N-[4-[5-[4-[(1-acetylpyrrolidine-2-carbonyl)amino]phenyl]thiophen-2-yl]phenyl]pyrrolidine-2-carboxamide
• PubChem CID: 76815353
• Molecular Formula: C30H32N4O4S
• Molecular Weight: 544.68 g/mol
• Exact Mass: 544.21
• IUPAC Name: 1-acetyl-N-[4-[5-[4-[(1-acetylpyrrolidine-2-carbonyl)amino]phenyl]thiophen-2-yl]phenyl]pyrrolidine-2-carboxamide
• SMILES: CC(=O)N1CCCC1C(=O)Nc1ccc(-c2ccc(-c3ccc(NC(=O)C4CCCN4C(C)=O)cc3)s2)cc1
• InChI: InChI=1S/C30H32N4O4S/c1-19(35)33-17-3-5-25(33)29(37)31-23-11-7-21(8-12-23)27-15-16-28(39-27)22-9-13-24(14-10-22)32-30(38)26-6-4-18-34(26)20(2)36/h7-16,25-26H,3-6,17-18H2,1-2H3,(H,31,37)(H,32,38)
• InChIKey: ZSOIIGYMKMWVEZ-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 98.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.68
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N-[4-[5-[4-[(1-acetylpyrrolidine-2-carbonyl)amino]phenyl]thiophen-2-yl]phenyl]pyrrolidine-2-carboxamide?

The IUPAC name of 1-acetyl-N-[4-[5-[4-[(1-acetylpyrrolidine-2-carbonyl)amino]phenyl]thiophen-2-yl]phenyl]pyrrolidine-2-carboxamide (CID 76815353) is 1-acetyl-N-[4-[5-[4-[(1-acetylpyrrolidine-2-carbonyl)amino]phenyl]thiophen-2-yl]phenyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-acetyl-N-[4-[5-[4-[(1-acetylpyrrolidine-2-carbonyl)amino]phenyl]thiophen-2-yl]phenyl]pyrrolidine-2-carboxamide?

The canonical SMILES for 1-acetyl-N-[4-[5-[4-[(1-acetylpyrrolidine-2-carbonyl)amino]phenyl]thiophen-2-yl]phenyl]pyrrolidine-2-carboxamide is CC(=O)N1CCCC1C(=O)Nc1ccc(-c2ccc(-c3ccc(NC(=O)C4CCCN4C(C)=O)cc3)s2)cc1.

What is the InChIKey of 1-acetyl-N-[4-[5-[4-[(1-acetylpyrrolidine-2-carbonyl)amino]phenyl]thiophen-2-yl]phenyl]pyrrolidine-2-carboxamide?

The InChIKey is ZSOIIGYMKMWVEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O4S/c1-19(35)33-17-3-5-25(33)29(37)31-23-11-7-21(8-12-23)27-15-16-28(39-27)22-9-13-24(14-10-22)32-30(38)26-6-4-18-34(26)20(2)36/h7-16,25-26H,3-6,17-18H2,1-2H3,(H,31,37)(H,32,38).

What are the key properties of 1-acetyl-N-[4-[5-[4-[(1-acetylpyrrolidine-2-carbonyl)amino]phenyl]thiophen-2-yl]phenyl]pyrrolidine-2-carboxamide?

1-acetyl-N-[4-[5-[4-[(1-acetylpyrrolidine-2-carbonyl)amino]phenyl]thiophen-2-yl]phenyl]pyrrolidine-2-carboxamide has a molecular weight of 544.68 g/mol, XLogP of 4.98, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-acetyl-N-[4-[5-[4-[(1-acetylpyrrolidine-2-carbonyl)amino]phenyl]thiophen-2-yl]phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 76815353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).