N-[1-[4-(2-acetamido-3-methylbutanoyl)-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

C30H44N6O5 — CID 68889916

About N-[1-[4-(2-acetamido-3-methylbutanoyl)-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-(2-acetamido-3-methylbutanoyl)-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 68889916) has the molecular formula C30H44N6O5 and a molecular weight of 568.72 g/mol. Its IUPAC name is N-[1-[4-(2-acetamido-3-methylbutanoyl)-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-(2-acetamido-3-methylbutanoyl)-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: 68889916
• Molecular Formula: C30H44N6O5
• Molecular Weight: 568.72 g/mol
• Exact Mass: 568.34
• IUPAC Name: N-[1-[4-(2-acetamido-3-methylbutanoyl)-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)NC(C(=O)N1CC(=O)C2C1CCN2C(=O)C(CC(C)C)NC(=O)c1ccc(N2CCNCC2)cc1)C(C)C
• InChI: InChI=1S/C30H44N6O5/c1-18(2)16-23(33-28(39)21-6-8-22(9-7-21)34-14-11-31-12-15-34)29(40)35-13-10-24-27(35)25(38)17-36(24)30(41)26(19(3)4)32-20(5)37/h6-9,18-19,23-24,26-27,31H,10-17H2,1-5H3,(H,32,37)(H,33,39)
• InChIKey: IZOJDSKWGKFVPC-UHFFFAOYSA-N
• XLogP: 0.78
• TPSA: 131.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.72
LogP ≤ 5	0.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(2-acetamido-3-methylbutanoyl)-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-(2-acetamido-3-methylbutanoyl)-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 68889916) is N-[1-[4-(2-acetamido-3-methylbutanoyl)-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-(2-acetamido-3-methylbutanoyl)-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-(2-acetamido-3-methylbutanoyl)-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)NC(C(=O)N1CC(=O)C2C1CCN2C(=O)C(CC(C)C)NC(=O)c1ccc(N2CCNCC2)cc1)C(C)C.

What is the InChIKey of N-[1-[4-(2-acetamido-3-methylbutanoyl)-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 IZOJDSKWGKFVPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44N6O5/c1-18(2)16-23(33-28(39)21-6-8-22(9-7-21)34-14-11-31-12-15-34)29(40)35-13-10-24-27(35)25(38)17-36(24)30(41)26(19(3)4)32-20(5)37/h6-9,18-19,23-24,26-27,31H,10-17H2,1-5H3,(H,32,37)(H,33,39).

What are the key properties of N-[1-[4-(2-acetamido-3-methylbutanoyl)-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-(2-acetamido-3-methylbutanoyl)-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 568.72 g/mol, XLogP of 0.78, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-(2-acetamido-3-methylbutanoyl)-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 68889916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).