4-amino-N-[1-[4-(2-methoxy-4,4-dimethylpentanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]benzamide

C27H40N4O5 — CID 68889443

About 4-amino-N-[1-[4-(2-methoxy-4,4-dimethylpentanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]benzamide

4-amino-N-[1-[4-(2-methoxy-4,4-dimethylpentanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]benzamide (PubChem CID 68889443) has the molecular formula C27H40N4O5 and a molecular weight of 500.64 g/mol. Its IUPAC name is 4-amino-N-[1-[4-(2-methoxy-4,4-dimethylpentanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-amino-N-[1-[4-(2-methoxy-4,4-dimethylpentanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]benzamide
• PubChem CID: 68889443
• Molecular Formula: C27H40N4O5
• Molecular Weight: 500.64 g/mol
• Exact Mass: 500.30
• IUPAC Name: 4-amino-N-[1-[4-(2-methoxy-4,4-dimethylpentanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]benzamide
• SMILES: COC(CC(C)(C)C)C(=O)N1CC(=O)C2C1CCN2C(=O)C(CC(C)C)NC(=O)c1ccc(N)cc1
• InChI: InChI=1S/C27H40N4O5/c1-16(2)13-19(29-24(33)17-7-9-18(28)10-8-17)25(34)30-12-11-20-23(30)21(32)15-31(20)26(35)22(36-6)14-27(3,4)5/h7-10,16,19-20,22-23H,11-15,28H2,1-6H3,(H,29,33)
• InChIKey: NKHHGMNOXPWYIK-UHFFFAOYSA-N
• XLogP: 2.25
• TPSA: 122.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.64
LogP ≤ 5	2.25
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 4-amino-N-[1-[4-(2-methoxy-4,4-dimethylpentanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]benzamide?

The IUPAC name of 4-amino-N-[1-[4-(2-methoxy-4,4-dimethylpentanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]benzamide (CID 68889443) is 4-amino-N-[1-[4-(2-methoxy-4,4-dimethylpentanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]benzamide.

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

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

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

The InChIKey is NKHHGMNOXPWYIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N4O5/c1-16(2)13-19(29-24(33)17-7-9-18(28)10-8-17)25(34)30-12-11-20-23(30)21(32)15-31(20)26(35)22(36-6)14-27(3,4)5/h7-10,16,19-20,22-23H,11-15,28H2,1-6H3,(H,29,33).

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

4-amino-N-[1-[4-(2-methoxy-4,4-dimethylpentanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]benzamide has a molecular weight of 500.64 g/mol, XLogP of 2.25, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N-[1-[4-(2-methoxy-4,4-dimethylpentanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]benzamide is sourced from PubChem (CID 68889443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).