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

C27H37N5O5 — CID 68888755

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

N-[1-[4-(1-acetylpiperidine-2-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-aminobenzamide (PubChem CID 68888755) has the molecular formula C27H37N5O5 and a molecular weight of 511.62 g/mol. Its IUPAC name is N-[1-[4-(1-acetylpiperidine-2-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-aminobenzamide.

Molecular Properties

• Compound Name: N-[1-[4-(1-acetylpiperidine-2-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-aminobenzamide
• PubChem CID: 68888755
• Molecular Formula: C27H37N5O5
• Molecular Weight: 511.62 g/mol
• Exact Mass: 511.28
• IUPAC Name: N-[1-[4-(1-acetylpiperidine-2-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-aminobenzamide
• SMILES: CC(=O)N1CCCCC1C(=O)N1CC(=O)C2C1CCN2C(=O)C(CC(C)C)NC(=O)c1ccc(N)cc1
• InChI: InChI=1S/C27H37N5O5/c1-16(2)14-20(29-25(35)18-7-9-19(28)10-8-18)26(36)31-13-11-21-24(31)23(34)15-32(21)27(37)22-6-4-5-12-30(22)17(3)33/h7-10,16,20-22,24H,4-6,11-15,28H2,1-3H3,(H,29,35)
• InChIKey: IGTXHYNNOIPISS-UHFFFAOYSA-N
• XLogP: 1.20
• TPSA: 133.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.62
LogP ≤ 5	1.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[1-[4-(1-acetylpiperidine-2-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-aminobenzamide (CID 68888755) is N-[1-[4-(1-acetylpiperidine-2-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-aminobenzamide.

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

The canonical SMILES for N-[1-[4-(1-acetylpiperidine-2-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-aminobenzamide is CC(=O)N1CCCCC1C(=O)N1CC(=O)C2C1CCN2C(=O)C(CC(C)C)NC(=O)c1ccc(N)cc1.

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

The InChIKey is IGTXHYNNOIPISS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N5O5/c1-16(2)14-20(29-25(35)18-7-9-19(28)10-8-18)26(36)31-13-11-21-24(31)23(34)15-32(21)27(37)22-6-4-5-12-30(22)17(3)33/h7-10,16,20-22,24H,4-6,11-15,28H2,1-3H3,(H,29,35).

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

N-[1-[4-(1-acetylpiperidine-2-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-aminobenzamide has a molecular weight of 511.62 g/mol, XLogP of 1.20, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-(1-acetylpiperidine-2-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-aminobenzamide is sourced from PubChem (CID 68888755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).