N-[4-methyl-1-oxo-1-[6-oxo-4-(3-oxooxolane-2-carbonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-4-morpholin-4-ylbenzamide

C28H36N4O7 — CID 68961213

About N-[4-methyl-1-oxo-1-[6-oxo-4-(3-oxooxolane-2-carbonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-4-morpholin-4-ylbenzamide

N-[4-methyl-1-oxo-1-[6-oxo-4-(3-oxooxolane-2-carbonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-4-morpholin-4-ylbenzamide (PubChem CID 68961213) has the molecular formula C28H36N4O7 and a molecular weight of 540.62 g/mol. Its IUPAC name is N-[4-methyl-1-oxo-1-[6-oxo-4-(3-oxooxolane-2-carbonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-4-morpholin-4-ylbenzamide.

Molecular Properties

• Compound Name: N-[4-methyl-1-oxo-1-[6-oxo-4-(3-oxooxolane-2-carbonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-4-morpholin-4-ylbenzamide
• PubChem CID: 68961213
• Molecular Formula: C28H36N4O7
• Molecular Weight: 540.62 g/mol
• Exact Mass: 540.26
• IUPAC Name: N-[4-methyl-1-oxo-1-[6-oxo-4-(3-oxooxolane-2-carbonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-4-morpholin-4-ylbenzamide
• SMILES: CC(C)CC(NC(=O)c1ccc(N2CCOCC2)cc1)C(=O)N1CCC2C1C(=O)CN2C(=O)C1OCCC1=O
• InChI: InChI=1S/C28H36N4O7/c1-17(2)15-20(29-26(35)18-3-5-19(6-4-18)30-10-13-38-14-11-30)27(36)31-9-7-21-24(31)23(34)16-32(21)28(37)25-22(33)8-12-39-25/h3-6,17,20-21,24-25H,7-16H2,1-2H3,(H,29,35)
• InChIKey: FIEPSZJUOSHWEK-UHFFFAOYSA-N
• XLogP: 0.41
• TPSA: 125.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.62
LogP ≤ 5	0.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[4-methyl-1-oxo-1-[6-oxo-4-(3-oxooxolane-2-carbonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-4-morpholin-4-ylbenzamide (CID 68961213) is N-[4-methyl-1-oxo-1-[6-oxo-4-(3-oxooxolane-2-carbonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-4-morpholin-4-ylbenzamide.

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

The canonical SMILES for N-[4-methyl-1-oxo-1-[6-oxo-4-(3-oxooxolane-2-carbonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-4-morpholin-4-ylbenzamide is CC(C)CC(NC(=O)c1ccc(N2CCOCC2)cc1)C(=O)N1CCC2C1C(=O)CN2C(=O)C1OCCC1=O.

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

The InChIKey is FIEPSZJUOSHWEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O7/c1-17(2)15-20(29-26(35)18-3-5-19(6-4-18)30-10-13-38-14-11-30)27(36)31-9-7-21-24(31)23(34)16-32(21)28(37)25-22(33)8-12-39-25/h3-6,17,20-21,24-25H,7-16H2,1-2H3,(H,29,35).

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

N-[4-methyl-1-oxo-1-[6-oxo-4-(3-oxooxolane-2-carbonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-4-morpholin-4-ylbenzamide has a molecular weight of 540.62 g/mol, XLogP of 0.41, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-methyl-1-oxo-1-[6-oxo-4-(3-oxooxolane-2-carbonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-4-morpholin-4-ylbenzamide is sourced from PubChem (CID 68961213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).