4-tert-butyl-N-[4-methyl-1-oxo-1-[6-oxo-4-(5-phenylthiophene-2-carbonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]benzamide

C34H39N3O4S — CID 68962367

About 4-tert-butyl-N-[4-methyl-1-oxo-1-[6-oxo-4-(5-phenylthiophene-2-carbonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]benzamide

4-tert-butyl-N-[4-methyl-1-oxo-1-[6-oxo-4-(5-phenylthiophene-2-carbonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]benzamide (PubChem CID 68962367) has the molecular formula C34H39N3O4S and a molecular weight of 585.77 g/mol. Its IUPAC name is 4-tert-butyl-N-[4-methyl-1-oxo-1-[6-oxo-4-(5-phenylthiophene-2-carbonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-tert-butyl-N-[4-methyl-1-oxo-1-[6-oxo-4-(5-phenylthiophene-2-carbonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]benzamide
• PubChem CID: 68962367
• Molecular Formula: C34H39N3O4S
• Molecular Weight: 585.77 g/mol
• Exact Mass: 585.27
• IUPAC Name: 4-tert-butyl-N-[4-methyl-1-oxo-1-[6-oxo-4-(5-phenylthiophene-2-carbonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]benzamide
• SMILES: CC(C)CC(NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N1CCC2C1C(=O)CN2C(=O)c1ccc(-c2ccccc2)s1
• InChI: InChI=1S/C34H39N3O4S/c1-21(2)19-25(35-31(39)23-11-13-24(14-12-23)34(3,4)5)32(40)36-18-17-26-30(36)27(38)20-37(26)33(41)29-16-15-28(42-29)22-9-7-6-8-10-22/h6-16,21,25-26,30H,17-20H2,1-5H3,(H,35,39)
• InChIKey: VDDKXQLAJNPSJZ-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.77
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[4-methyl-1-oxo-1-[6-oxo-4-(5-phenylthiophene-2-carbonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]benzamide?

The IUPAC name of 4-tert-butyl-N-[4-methyl-1-oxo-1-[6-oxo-4-(5-phenylthiophene-2-carbonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]benzamide (CID 68962367) is 4-tert-butyl-N-[4-methyl-1-oxo-1-[6-oxo-4-(5-phenylthiophene-2-carbonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]benzamide.

What is the SMILES notation for 4-tert-butyl-N-[4-methyl-1-oxo-1-[6-oxo-4-(5-phenylthiophene-2-carbonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]benzamide?

The canonical SMILES for 4-tert-butyl-N-[4-methyl-1-oxo-1-[6-oxo-4-(5-phenylthiophene-2-carbonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]benzamide is CC(C)CC(NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N1CCC2C1C(=O)CN2C(=O)c1ccc(-c2ccccc2)s1.

What is the InChIKey of 4-tert-butyl-N-[4-methyl-1-oxo-1-[6-oxo-4-(5-phenylthiophene-2-carbonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]benzamide?

The InChIKey is VDDKXQLAJNPSJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N3O4S/c1-21(2)19-25(35-31(39)23-11-13-24(14-12-23)34(3,4)5)32(40)36-18-17-26-30(36)27(38)20-37(26)33(41)29-16-15-28(42-29)22-9-7-6-8-10-22/h6-16,21,25-26,30H,17-20H2,1-5H3,(H,35,39).

What are the key properties of 4-tert-butyl-N-[4-methyl-1-oxo-1-[6-oxo-4-(5-phenylthiophene-2-carbonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]benzamide?

4-tert-butyl-N-[4-methyl-1-oxo-1-[6-oxo-4-(5-phenylthiophene-2-carbonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]benzamide has a molecular weight of 585.77 g/mol, XLogP of 5.55, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-N-[4-methyl-1-oxo-1-[6-oxo-4-(5-phenylthiophene-2-carbonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]benzamide is sourced from PubChem (CID 68962367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).