N-[1-[4-(1-acetylpyrrolidine-2-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-piperazin-1-ylbenzamide

C30H42N6O5 — CID 68890374

About N-[1-[4-(1-acetylpyrrolidine-2-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-piperazin-1-ylbenzamide

N-[1-[4-(1-acetylpyrrolidine-2-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-piperazin-1-ylbenzamide (PubChem CID 68890374) has the molecular formula C30H42N6O5 and a molecular weight of 566.70 g/mol. Its IUPAC name is N-[1-[4-(1-acetylpyrrolidine-2-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-piperazin-1-ylbenzamide.

Molecular Properties

• Compound Name: N-[1-[4-(1-acetylpyrrolidine-2-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-piperazin-1-ylbenzamide
• PubChem CID: 68890374
• Molecular Formula: C30H42N6O5
• Molecular Weight: 566.70 g/mol
• Exact Mass: 566.32
• IUPAC Name: N-[1-[4-(1-acetylpyrrolidine-2-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-piperazin-1-ylbenzamide
• SMILES: CC(=O)N1CCCC1C(=O)N1CC(=O)C2C1CCN2C(=O)C(CC(C)C)NC(=O)c1ccc(N2CCNCC2)cc1
• InChI: InChI=1S/C30H42N6O5/c1-19(2)17-23(32-28(39)21-6-8-22(9-7-21)33-15-11-31-12-16-33)29(40)35-14-10-24-27(35)26(38)18-36(24)30(41)25-5-4-13-34(25)20(3)37/h6-9,19,23-25,27,31H,4-5,10-18H2,1-3H3,(H,32,39)
• InChIKey: UIDVMKJDQFWAQL-UHFFFAOYSA-N
• XLogP: 0.63
• TPSA: 122.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.70
LogP ≤ 5	0.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(1-acetylpyrrolidine-2-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-piperazin-1-ylbenzamide?

The IUPAC name of N-[1-[4-(1-acetylpyrrolidine-2-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-piperazin-1-ylbenzamide (CID 68890374) is N-[1-[4-(1-acetylpyrrolidine-2-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-piperazin-1-ylbenzamide.

What is the SMILES notation for N-[1-[4-(1-acetylpyrrolidine-2-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-piperazin-1-ylbenzamide?

The canonical SMILES for N-[1-[4-(1-acetylpyrrolidine-2-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-piperazin-1-ylbenzamide is CC(=O)N1CCCC1C(=O)N1CC(=O)C2C1CCN2C(=O)C(CC(C)C)NC(=O)c1ccc(N2CCNCC2)cc1.

What is the InChIKey of N-[1-[4-(1-acetylpyrrolidine-2-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-piperazin-1-ylbenzamide?

The InChIKey is UIDVMKJDQFWAQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N6O5/c1-19(2)17-23(32-28(39)21-6-8-22(9-7-21)33-15-11-31-12-16-33)29(40)35-14-10-24-27(35)26(38)18-36(24)30(41)25-5-4-13-34(25)20(3)37/h6-9,19,23-25,27,31H,4-5,10-18H2,1-3H3,(H,32,39).

What are the key properties of N-[1-[4-(1-acetylpyrrolidine-2-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-piperazin-1-ylbenzamide?

N-[1-[4-(1-acetylpyrrolidine-2-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-piperazin-1-ylbenzamide has a molecular weight of 566.70 g/mol, XLogP of 0.63, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-(1-acetylpyrrolidine-2-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-piperazin-1-ylbenzamide is sourced from PubChem (CID 68890374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).