[1-[4-methyl-2-[(4-pyrrolidin-1-ylbenzoyl)amino]pentanoyl]-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl] phenyl carbonate

C30H36N4O6 — CID 68888493

About [1-[4-methyl-2-[(4-pyrrolidin-1-ylbenzoyl)amino]pentanoyl]-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl] phenyl carbonate

[1-[4-methyl-2-[(4-pyrrolidin-1-ylbenzoyl)amino]pentanoyl]-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl] phenyl carbonate (PubChem CID 68888493) has the molecular formula C30H36N4O6 and a molecular weight of 548.64 g/mol. Its IUPAC name is [1-[4-methyl-2-[(4-pyrrolidin-1-ylbenzoyl)amino]pentanoyl]-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl] phenyl carbonate.

Molecular Properties

• Compound Name: [1-[4-methyl-2-[(4-pyrrolidin-1-ylbenzoyl)amino]pentanoyl]-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl] phenyl carbonate
• PubChem CID: 68888493
• Molecular Formula: C30H36N4O6
• Molecular Weight: 548.64 g/mol
• Exact Mass: 548.26
• IUPAC Name: [1-[4-methyl-2-[(4-pyrrolidin-1-ylbenzoyl)amino]pentanoyl]-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl] phenyl carbonate
• SMILES: CC(C)CC(NC(=O)c1ccc(N2CCCC2)cc1)C(=O)N1CCC2C1C(=O)CN2OC(=O)Oc1ccccc1
• InChI: InChI=1S/C30H36N4O6/c1-20(2)18-24(31-28(36)21-10-12-22(13-11-21)32-15-6-7-16-32)29(37)33-17-14-25-27(33)26(35)19-34(25)40-30(38)39-23-8-4-3-5-9-23/h3-5,8-13,20,24-25,27H,6-7,14-19H2,1-2H3,(H,31,36)
• InChIKey: ZQUWMJQNVNXSKP-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 108.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.64
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[4-methyl-2-[(4-pyrrolidin-1-ylbenzoyl)amino]pentanoyl]-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl] phenyl carbonate?

The IUPAC name of [1-[4-methyl-2-[(4-pyrrolidin-1-ylbenzoyl)amino]pentanoyl]-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl] phenyl carbonate (CID 68888493) is [1-[4-methyl-2-[(4-pyrrolidin-1-ylbenzoyl)amino]pentanoyl]-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl] phenyl carbonate.

What is the SMILES notation for [1-[4-methyl-2-[(4-pyrrolidin-1-ylbenzoyl)amino]pentanoyl]-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl] phenyl carbonate?

The canonical SMILES for [1-[4-methyl-2-[(4-pyrrolidin-1-ylbenzoyl)amino]pentanoyl]-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl] phenyl carbonate is CC(C)CC(NC(=O)c1ccc(N2CCCC2)cc1)C(=O)N1CCC2C1C(=O)CN2OC(=O)Oc1ccccc1.

What is the InChIKey of [1-[4-methyl-2-[(4-pyrrolidin-1-ylbenzoyl)amino]pentanoyl]-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl] phenyl carbonate?

The InChIKey is ZQUWMJQNVNXSKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O6/c1-20(2)18-24(31-28(36)21-10-12-22(13-11-21)32-15-6-7-16-32)29(37)33-17-14-25-27(33)26(35)19-34(25)40-30(38)39-23-8-4-3-5-9-23/h3-5,8-13,20,24-25,27H,6-7,14-19H2,1-2H3,(H,31,36).

What are the key properties of [1-[4-methyl-2-[(4-pyrrolidin-1-ylbenzoyl)amino]pentanoyl]-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl] phenyl carbonate?

[1-[4-methyl-2-[(4-pyrrolidin-1-ylbenzoyl)amino]pentanoyl]-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl] phenyl carbonate has a molecular weight of 548.64 g/mol, XLogP of 3.42, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[4-methyl-2-[(4-pyrrolidin-1-ylbenzoyl)amino]pentanoyl]-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl] phenyl carbonate is sourced from PubChem (CID 68888493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).