1-[2-[[4-(diethylamino)benzoyl]amino]-4-methylpentanoyl]-N-(2-methylpropyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxamide

C28H43N5O4 — CID 68893199

About 1-[2-[[4-(diethylamino)benzoyl]amino]-4-methylpentanoyl]-N-(2-methylpropyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxamide

1-[2-[[4-(diethylamino)benzoyl]amino]-4-methylpentanoyl]-N-(2-methylpropyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxamide (PubChem CID 68893199) has the molecular formula C28H43N5O4 and a molecular weight of 513.68 g/mol. Its IUPAC name is 1-[2-[[4-(diethylamino)benzoyl]amino]-4-methylpentanoyl]-N-(2-methylpropyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[[4-(diethylamino)benzoyl]amino]-4-methylpentanoyl]-N-(2-methylpropyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxamide
• PubChem CID: 68893199
• Molecular Formula: C28H43N5O4
• Molecular Weight: 513.68 g/mol
• Exact Mass: 513.33
• IUPAC Name: 1-[2-[[4-(diethylamino)benzoyl]amino]-4-methylpentanoyl]-N-(2-methylpropyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxamide
• SMILES: CCN(CC)c1ccc(C(=O)NC(CC(C)C)C(=O)N2CCC3C2C(=O)CN3C(=O)NCC(C)C)cc1
• InChI: InChI=1S/C28H43N5O4/c1-7-31(8-2)21-11-9-20(10-12-21)26(35)30-22(15-18(3)4)27(36)32-14-13-23-25(32)24(34)17-33(23)28(37)29-16-19(5)6/h9-12,18-19,22-23,25H,7-8,13-17H2,1-6H3,(H,29,37)(H,30,35)
• InChIKey: HKZNXJHBYNLRMD-UHFFFAOYSA-N
• XLogP: 2.90
• TPSA: 102.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.68
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[4-(diethylamino)benzoyl]amino]-4-methylpentanoyl]-N-(2-methylpropyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxamide?

The IUPAC name of 1-[2-[[4-(diethylamino)benzoyl]amino]-4-methylpentanoyl]-N-(2-methylpropyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxamide (CID 68893199) is 1-[2-[[4-(diethylamino)benzoyl]amino]-4-methylpentanoyl]-N-(2-methylpropyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxamide.

What is the SMILES notation for 1-[2-[[4-(diethylamino)benzoyl]amino]-4-methylpentanoyl]-N-(2-methylpropyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxamide?

The canonical SMILES for 1-[2-[[4-(diethylamino)benzoyl]amino]-4-methylpentanoyl]-N-(2-methylpropyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxamide is CCN(CC)c1ccc(C(=O)NC(CC(C)C)C(=O)N2CCC3C2C(=O)CN3C(=O)NCC(C)C)cc1.

What is the InChIKey of 1-[2-[[4-(diethylamino)benzoyl]amino]-4-methylpentanoyl]-N-(2-methylpropyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxamide?

The InChIKey is HKZNXJHBYNLRMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43N5O4/c1-7-31(8-2)21-11-9-20(10-12-21)26(35)30-22(15-18(3)4)27(36)32-14-13-23-25(32)24(34)17-33(23)28(37)29-16-19(5)6/h9-12,18-19,22-23,25H,7-8,13-17H2,1-6H3,(H,29,37)(H,30,35).

What are the key properties of 1-[2-[[4-(diethylamino)benzoyl]amino]-4-methylpentanoyl]-N-(2-methylpropyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxamide?

1-[2-[[4-(diethylamino)benzoyl]amino]-4-methylpentanoyl]-N-(2-methylpropyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxamide has a molecular weight of 513.68 g/mol, XLogP of 2.90, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[4-(diethylamino)benzoyl]amino]-4-methylpentanoyl]-N-(2-methylpropyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxamide is sourced from PubChem (CID 68893199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).