2-methylpropyl 1-[4-methyl-2-[(4-piperazin-1-ylbenzoyl)amino]pentanoyl]-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxylate

C28H41N5O5 — CID 68889594

About 2-methylpropyl 1-[4-methyl-2-[(4-piperazin-1-ylbenzoyl)amino]pentanoyl]-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxylate

2-methylpropyl 1-[4-methyl-2-[(4-piperazin-1-ylbenzoyl)amino]pentanoyl]-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxylate (PubChem CID 68889594) has the molecular formula C28H41N5O5 and a molecular weight of 527.67 g/mol. Its IUPAC name is 2-methylpropyl 1-[4-methyl-2-[(4-piperazin-1-ylbenzoyl)amino]pentanoyl]-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxylate.

Molecular Properties

• Compound Name: 2-methylpropyl 1-[4-methyl-2-[(4-piperazin-1-ylbenzoyl)amino]pentanoyl]-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxylate
• PubChem CID: 68889594
• Molecular Formula: C28H41N5O5
• Molecular Weight: 527.67 g/mol
• Exact Mass: 527.31
• IUPAC Name: 2-methylpropyl 1-[4-methyl-2-[(4-piperazin-1-ylbenzoyl)amino]pentanoyl]-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxylate
• SMILES: CC(C)COC(=O)N1CC(=O)C2C1CCN2C(=O)C(CC(C)C)NC(=O)c1ccc(N2CCNCC2)cc1
• InChI: InChI=1S/C28H41N5O5/c1-18(2)15-22(30-26(35)20-5-7-21(8-6-20)31-13-10-29-11-14-31)27(36)32-12-9-23-25(32)24(34)16-33(23)28(37)38-17-19(3)4/h5-8,18-19,22-23,25,29H,9-17H2,1-4H3,(H,30,35)
• InChIKey: JUIWHNDOTATTGM-UHFFFAOYSA-N
• XLogP: 1.89
• TPSA: 111.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.67
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 1-[4-methyl-2-[(4-piperazin-1-ylbenzoyl)amino]pentanoyl]-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxylate?

The IUPAC name of 2-methylpropyl 1-[4-methyl-2-[(4-piperazin-1-ylbenzoyl)amino]pentanoyl]-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxylate (CID 68889594) is 2-methylpropyl 1-[4-methyl-2-[(4-piperazin-1-ylbenzoyl)amino]pentanoyl]-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxylate.

What is the SMILES notation for 2-methylpropyl 1-[4-methyl-2-[(4-piperazin-1-ylbenzoyl)amino]pentanoyl]-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxylate?

The canonical SMILES for 2-methylpropyl 1-[4-methyl-2-[(4-piperazin-1-ylbenzoyl)amino]pentanoyl]-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxylate is CC(C)COC(=O)N1CC(=O)C2C1CCN2C(=O)C(CC(C)C)NC(=O)c1ccc(N2CCNCC2)cc1.

What is the InChIKey of 2-methylpropyl 1-[4-methyl-2-[(4-piperazin-1-ylbenzoyl)amino]pentanoyl]-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxylate?

The InChIKey is JUIWHNDOTATTGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N5O5/c1-18(2)15-22(30-26(35)20-5-7-21(8-6-20)31-13-10-29-11-14-31)27(36)32-12-9-23-25(32)24(34)16-33(23)28(37)38-17-19(3)4/h5-8,18-19,22-23,25,29H,9-17H2,1-4H3,(H,30,35).

What are the key properties of 2-methylpropyl 1-[4-methyl-2-[(4-piperazin-1-ylbenzoyl)amino]pentanoyl]-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxylate?

2-methylpropyl 1-[4-methyl-2-[(4-piperazin-1-ylbenzoyl)amino]pentanoyl]-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxylate has a molecular weight of 527.67 g/mol, XLogP of 1.89, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl 1-[4-methyl-2-[(4-piperazin-1-ylbenzoyl)amino]pentanoyl]-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxylate is sourced from PubChem (CID 68889594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).