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

C28H28N4O4S — CID 91177411

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

N-[1-oxo-1-[6-oxo-4-(pyridine-2-carbonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-5-phenylthiophene-2-carboxamide (PubChem CID 91177411) has the molecular formula C28H28N4O4S and a molecular weight of 516.62 g/mol. Its IUPAC name is N-[1-oxo-1-[6-oxo-4-(pyridine-2-carbonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-5-phenylthiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-oxo-1-[6-oxo-4-(pyridine-2-carbonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-5-phenylthiophene-2-carboxamide
• PubChem CID: 91177411
• Molecular Formula: C28H28N4O4S
• Molecular Weight: 516.62 g/mol
• Exact Mass: 516.18
• IUPAC Name: N-[1-oxo-1-[6-oxo-4-(pyridine-2-carbonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-5-phenylthiophene-2-carboxamide
• SMILES: CCCC(NC(=O)c1ccc(-c2ccccc2)s1)C(=O)N1CCC2C1C(=O)CN2C(=O)c1ccccn1
• InChI: InChI=1S/C28H28N4O4S/c1-2-8-20(30-26(34)24-13-12-23(37-24)18-9-4-3-5-10-18)28(36)31-16-14-21-25(31)22(33)17-32(21)27(35)19-11-6-7-15-29-19/h3-7,9-13,15,20-21,25H,2,8,14,16-17H2,1H3,(H,30,34)
• InChIKey: ORSDKWXLTXPPMA-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 99.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.62
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[1-oxo-1-[6-oxo-4-(pyridine-2-carbonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-5-phenylthiophene-2-carboxamide (CID 91177411) is N-[1-oxo-1-[6-oxo-4-(pyridine-2-carbonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-5-phenylthiophene-2-carboxamide.

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

The canonical SMILES for N-[1-oxo-1-[6-oxo-4-(pyridine-2-carbonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-5-phenylthiophene-2-carboxamide is CCCC(NC(=O)c1ccc(-c2ccccc2)s1)C(=O)N1CCC2C1C(=O)CN2C(=O)c1ccccn1.

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

The InChIKey is ORSDKWXLTXPPMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O4S/c1-2-8-20(30-26(34)24-13-12-23(37-24)18-9-4-3-5-10-18)28(36)31-16-14-21-25(31)22(33)17-32(21)27(35)19-11-6-7-15-29-19/h3-7,9-13,15,20-21,25H,2,8,14,16-17H2,1H3,(H,30,34).

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

N-[1-oxo-1-[6-oxo-4-(pyridine-2-carbonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-5-phenylthiophene-2-carboxamide has a molecular weight of 516.62 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-oxo-1-[6-oxo-4-(pyridine-2-carbonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-5-phenylthiophene-2-carboxamide is sourced from PubChem (CID 91177411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).