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

C29H40N4O4 — CID 68890249

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

N-[1-[4-(cyclopent-3-ene-1-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-(diethylamino)benzamide (PubChem CID 68890249) has the molecular formula C29H40N4O4 and a molecular weight of 508.66 g/mol. Its IUPAC name is N-[1-[4-(cyclopent-3-ene-1-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-(diethylamino)benzamide.

Molecular Properties

• Compound Name: N-[1-[4-(cyclopent-3-ene-1-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-(diethylamino)benzamide
• PubChem CID: 68890249
• Molecular Formula: C29H40N4O4
• Molecular Weight: 508.66 g/mol
• Exact Mass: 508.30
• IUPAC Name: N-[1-[4-(cyclopent-3-ene-1-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-(diethylamino)benzamide
• SMILES: CCN(CC)c1ccc(C(=O)NC(CC(C)C)C(=O)N2CCC3C2C(=O)CN3C(=O)C2CC=CC2)cc1
• InChI: InChI=1S/C29H40N4O4/c1-5-31(6-2)22-13-11-20(12-14-22)27(35)30-23(17-19(3)4)29(37)32-16-15-24-26(32)25(34)18-33(24)28(36)21-9-7-8-10-21/h7-8,11-14,19,21,23-24,26H,5-6,9-10,15-18H2,1-4H3,(H,30,35)
• InChIKey: MNGUIZXLMJNATQ-UHFFFAOYSA-N
• XLogP: 3.02
• TPSA: 90.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.66
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[1-[4-(cyclopent-3-ene-1-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-(diethylamino)benzamide (CID 68890249) is N-[1-[4-(cyclopent-3-ene-1-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-(diethylamino)benzamide.

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

The canonical SMILES for N-[1-[4-(cyclopent-3-ene-1-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-(diethylamino)benzamide is CCN(CC)c1ccc(C(=O)NC(CC(C)C)C(=O)N2CCC3C2C(=O)CN3C(=O)C2CC=CC2)cc1.

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

The InChIKey is MNGUIZXLMJNATQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N4O4/c1-5-31(6-2)22-13-11-20(12-14-22)27(35)30-23(17-19(3)4)29(37)32-16-15-24-26(32)25(34)18-33(24)28(36)21-9-7-8-10-21/h7-8,11-14,19,21,23-24,26H,5-6,9-10,15-18H2,1-4H3,(H,30,35).

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

N-[1-[4-(cyclopent-3-ene-1-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-(diethylamino)benzamide has a molecular weight of 508.66 g/mol, XLogP of 3.02, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-(cyclopent-3-ene-1-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-(diethylamino)benzamide is sourced from PubChem (CID 68890249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).