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

C28H35N3O5S — CID 68891496

About 2-methylpropyl 1-[4-methyl-2-[(4-thiophen-2-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-thiophen-2-ylbenzoyl)amino]pentanoyl]-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxylate (PubChem CID 68891496) has the molecular formula C28H35N3O5S and a molecular weight of 525.67 g/mol. Its IUPAC name is 2-methylpropyl 1-[4-methyl-2-[(4-thiophen-2-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-thiophen-2-ylbenzoyl)amino]pentanoyl]-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxylate
• PubChem CID: 68891496
• Molecular Formula: C28H35N3O5S
• Molecular Weight: 525.67 g/mol
• Exact Mass: 525.23
• IUPAC Name: 2-methylpropyl 1-[4-methyl-2-[(4-thiophen-2-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(-c2cccs2)cc1
• InChI: InChI=1S/C28H35N3O5S/c1-17(2)14-21(29-26(33)20-9-7-19(8-10-20)24-6-5-13-37-24)27(34)30-12-11-22-25(30)23(32)15-31(22)28(35)36-16-18(3)4/h5-10,13,17-18,21-22,25H,11-12,14-16H2,1-4H3,(H,29,33)
• InChIKey: RNNRIOXKQQHUBO-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.67
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 1-[4-methyl-2-[(4-thiophen-2-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-thiophen-2-ylbenzoyl)amino]pentanoyl]-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxylate (CID 68891496) is 2-methylpropyl 1-[4-methyl-2-[(4-thiophen-2-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-thiophen-2-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-thiophen-2-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(-c2cccs2)cc1.

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

The InChIKey is RNNRIOXKQQHUBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O5S/c1-17(2)14-21(29-26(33)20-9-7-19(8-10-20)24-6-5-13-37-24)27(34)30-12-11-22-25(30)23(32)15-31(22)28(35)36-16-18(3)4/h5-10,13,17-18,21-22,25H,11-12,14-16H2,1-4H3,(H,29,33).

What are the key properties of 2-methylpropyl 1-[4-methyl-2-[(4-thiophen-2-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-thiophen-2-ylbenzoyl)amino]pentanoyl]-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxylate has a molecular weight of 525.67 g/mol, XLogP of 4.21, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl 1-[4-methyl-2-[(4-thiophen-2-ylbenzoyl)amino]pentanoyl]-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxylate is sourced from PubChem (CID 68891496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).