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

C23H31N5O5 — CID 68890618

About N-[1-[4-(2-acetamidoacetyl)-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-(2-acetamidoacetyl)-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 68890618) has the molecular formula C23H31N5O5 and a molecular weight of 457.53 g/mol. Its IUPAC name is N-[1-[4-(2-acetamidoacetyl)-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-(2-acetamidoacetyl)-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: 68890618
• Molecular Formula: C23H31N5O5
• Molecular Weight: 457.53 g/mol
• Exact Mass: 457.23
• IUPAC Name: N-[1-[4-(2-acetamidoacetyl)-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)NCC(=O)N1CC(=O)C2C1CCN2C(=O)C(CC(C)C)NC(=O)c1ccc(N)cc1
• InChI: InChI=1S/C23H31N5O5/c1-13(2)10-17(26-22(32)15-4-6-16(24)7-5-15)23(33)27-9-8-18-21(27)19(30)12-28(18)20(31)11-25-14(3)29/h4-7,13,17-18,21H,8-12,24H2,1-3H3,(H,25,29)(H,26,32)
• InChIKey: BXBMGXMKNJQIGB-UHFFFAOYSA-N
• XLogP: -0.07
• TPSA: 141.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.53
LogP ≤ 5	-0.07
H-Bond Donors ≤ 5	3
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-(2-acetamidoacetyl)-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-(2-acetamidoacetyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-aminobenzamide (CID 68890618) is N-[1-[4-(2-acetamidoacetyl)-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-(2-acetamidoacetyl)-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-(2-acetamidoacetyl)-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)NCC(=O)N1CC(=O)C2C1CCN2C(=O)C(CC(C)C)NC(=O)c1ccc(N)cc1.

What is the InChIKey of N-[1-[4-(2-acetamidoacetyl)-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 BXBMGXMKNJQIGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O5/c1-13(2)10-17(26-22(32)15-4-6-16(24)7-5-15)23(33)27-9-8-18-21(27)19(30)12-28(18)20(31)11-25-14(3)29/h4-7,13,17-18,21H,8-12,24H2,1-3H3,(H,25,29)(H,26,32).

What are the key properties of N-[1-[4-(2-acetamidoacetyl)-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-(2-acetamidoacetyl)-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 457.53 g/mol, XLogP of -0.07, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-(2-acetamidoacetyl)-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 68890618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).