[1-[2-[[4-(diethylamino)benzoyl]amino]-4-methylpentanoyl]-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl] 2-methylpropyl carbonate

C28H42N4O6 — CID 68890823

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

[1-[2-[[4-(diethylamino)benzoyl]amino]-4-methylpentanoyl]-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl] 2-methylpropyl carbonate (PubChem CID 68890823) has the molecular formula C28H42N4O6 and a molecular weight of 530.67 g/mol. Its IUPAC name is [1-[2-[[4-(diethylamino)benzoyl]amino]-4-methylpentanoyl]-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl] 2-methylpropyl carbonate.

Molecular Properties

• Compound Name: [1-[2-[[4-(diethylamino)benzoyl]amino]-4-methylpentanoyl]-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl] 2-methylpropyl carbonate
• PubChem CID: 68890823
• Molecular Formula: C28H42N4O6
• Molecular Weight: 530.67 g/mol
• Exact Mass: 530.31
• IUPAC Name: [1-[2-[[4-(diethylamino)benzoyl]amino]-4-methylpentanoyl]-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl] 2-methylpropyl carbonate
• SMILES: CCN(CC)c1ccc(C(=O)NC(CC(C)C)C(=O)N2CCC3C2C(=O)CN3OC(=O)OCC(C)C)cc1
• InChI: InChI=1S/C28H42N4O6/c1-7-30(8-2)21-11-9-20(10-12-21)26(34)29-22(15-18(3)4)27(35)31-14-13-23-25(31)24(33)16-32(23)38-28(36)37-17-19(5)6/h9-12,18-19,22-23,25H,7-8,13-17H2,1-6H3,(H,29,34)
• InChIKey: KGLFSLOABFOTND-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 108.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.67
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of [1-[2-[[4-(diethylamino)benzoyl]amino]-4-methylpentanoyl]-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl] 2-methylpropyl carbonate (CID 68890823) is [1-[2-[[4-(diethylamino)benzoyl]amino]-4-methylpentanoyl]-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl] 2-methylpropyl carbonate.

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

The canonical SMILES for [1-[2-[[4-(diethylamino)benzoyl]amino]-4-methylpentanoyl]-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl] 2-methylpropyl carbonate is CCN(CC)c1ccc(C(=O)NC(CC(C)C)C(=O)N2CCC3C2C(=O)CN3OC(=O)OCC(C)C)cc1.

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

The InChIKey is KGLFSLOABFOTND-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N4O6/c1-7-30(8-2)21-11-9-20(10-12-21)26(34)29-22(15-18(3)4)27(35)31-14-13-23-25(31)24(33)16-32(23)38-28(36)37-17-19(5)6/h9-12,18-19,22-23,25H,7-8,13-17H2,1-6H3,(H,29,34).

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

[1-[2-[[4-(diethylamino)benzoyl]amino]-4-methylpentanoyl]-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl] 2-methylpropyl carbonate has a molecular weight of 530.67 g/mol, XLogP of 3.26, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-[[4-(diethylamino)benzoyl]amino]-4-methylpentanoyl]-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl] 2-methylpropyl carbonate is sourced from PubChem (CID 68890823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).