1-[4-methyl-2-[(4-piperazin-1-ylbenzoyl)amino]pentanoyl]-6-oxo-N-phenyl-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxamide

C30H38N6O4 — CID 68891574

About 1-[4-methyl-2-[(4-piperazin-1-ylbenzoyl)amino]pentanoyl]-6-oxo-N-phenyl-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxamide

1-[4-methyl-2-[(4-piperazin-1-ylbenzoyl)amino]pentanoyl]-6-oxo-N-phenyl-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxamide (PubChem CID 68891574) has the molecular formula C30H38N6O4 and a molecular weight of 546.67 g/mol. Its IUPAC name is 1-[4-methyl-2-[(4-piperazin-1-ylbenzoyl)amino]pentanoyl]-6-oxo-N-phenyl-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxamide.

Molecular Properties

• Compound Name: 1-[4-methyl-2-[(4-piperazin-1-ylbenzoyl)amino]pentanoyl]-6-oxo-N-phenyl-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxamide
• PubChem CID: 68891574
• Molecular Formula: C30H38N6O4
• Molecular Weight: 546.67 g/mol
• Exact Mass: 546.30
• IUPAC Name: 1-[4-methyl-2-[(4-piperazin-1-ylbenzoyl)amino]pentanoyl]-6-oxo-N-phenyl-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxamide
• SMILES: CC(C)CC(NC(=O)c1ccc(N2CCNCC2)cc1)C(=O)N1CCC2C1C(=O)CN2C(=O)Nc1ccccc1
• InChI: InChI=1S/C30H38N6O4/c1-20(2)18-24(33-28(38)21-8-10-23(11-9-21)34-16-13-31-14-17-34)29(39)35-15-12-25-27(35)26(37)19-36(25)30(40)32-22-6-4-3-5-7-22/h3-11,20,24-25,27,31H,12-19H2,1-2H3,(H,32,40)(H,33,38)
• InChIKey: YLPHKBRIZDXWRX-UHFFFAOYSA-N
• XLogP: 2.33
• TPSA: 114.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.67
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-methyl-2-[(4-piperazin-1-ylbenzoyl)amino]pentanoyl]-6-oxo-N-phenyl-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxamide?

The IUPAC name of 1-[4-methyl-2-[(4-piperazin-1-ylbenzoyl)amino]pentanoyl]-6-oxo-N-phenyl-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxamide (CID 68891574) is 1-[4-methyl-2-[(4-piperazin-1-ylbenzoyl)amino]pentanoyl]-6-oxo-N-phenyl-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxamide.

What is the SMILES notation for 1-[4-methyl-2-[(4-piperazin-1-ylbenzoyl)amino]pentanoyl]-6-oxo-N-phenyl-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxamide?

The canonical SMILES for 1-[4-methyl-2-[(4-piperazin-1-ylbenzoyl)amino]pentanoyl]-6-oxo-N-phenyl-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxamide is CC(C)CC(NC(=O)c1ccc(N2CCNCC2)cc1)C(=O)N1CCC2C1C(=O)CN2C(=O)Nc1ccccc1.

What is the InChIKey of 1-[4-methyl-2-[(4-piperazin-1-ylbenzoyl)amino]pentanoyl]-6-oxo-N-phenyl-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxamide?

The InChIKey is YLPHKBRIZDXWRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N6O4/c1-20(2)18-24(33-28(38)21-8-10-23(11-9-21)34-16-13-31-14-17-34)29(39)35-15-12-25-27(35)26(37)19-36(25)30(40)32-22-6-4-3-5-7-22/h3-11,20,24-25,27,31H,12-19H2,1-2H3,(H,32,40)(H,33,38).

What are the key properties of 1-[4-methyl-2-[(4-piperazin-1-ylbenzoyl)amino]pentanoyl]-6-oxo-N-phenyl-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxamide?

1-[4-methyl-2-[(4-piperazin-1-ylbenzoyl)amino]pentanoyl]-6-oxo-N-phenyl-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxamide has a molecular weight of 546.67 g/mol, XLogP of 2.33, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-methyl-2-[(4-piperazin-1-ylbenzoyl)amino]pentanoyl]-6-oxo-N-phenyl-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxamide is sourced from PubChem (CID 68891574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).