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

C29H30N4O6S2 — CID 90917886

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

N-[4-methyl-1-oxo-1-[6-oxo-4-(pyridine-2-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-5-phenylthiophene-2-carboxamide (PubChem CID 90917886) has the molecular formula C29H30N4O6S2 and a molecular weight of 594.72 g/mol. Its IUPAC name is N-[4-methyl-1-oxo-1-[6-oxo-4-(pyridine-2-carbonylsulfonyl)-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-[4-methyl-1-oxo-1-[6-oxo-4-(pyridine-2-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-5-phenylthiophene-2-carboxamide
• PubChem CID: 90917886
• Molecular Formula: C29H30N4O6S2
• Molecular Weight: 594.72 g/mol
• Exact Mass: 594.16
• IUPAC Name: N-[4-methyl-1-oxo-1-[6-oxo-4-(pyridine-2-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-5-phenylthiophene-2-carboxamide
• SMILES: CC(C)CC(NC(=O)c1ccc(-c2ccccc2)s1)C(=O)N1CCC2C1C(=O)CN2S(=O)(=O)C(=O)c1ccccn1
• InChI: InChI=1S/C29H30N4O6S2/c1-18(2)16-21(31-27(35)25-12-11-24(40-25)19-8-4-3-5-9-19)28(36)32-15-13-22-26(32)23(34)17-33(22)41(38,39)29(37)20-10-6-7-14-30-20/h3-12,14,18,21-22,26H,13,15-17H2,1-2H3,(H,31,35)
• InChIKey: DYISRONWYODZHK-UHFFFAOYSA-N
• XLogP: 2.98
• TPSA: 133.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.72
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-1-oxo-1-[6-oxo-4-(pyridine-2-carbonylsulfonyl)-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-[4-methyl-1-oxo-1-[6-oxo-4-(pyridine-2-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-5-phenylthiophene-2-carboxamide (CID 90917886) is N-[4-methyl-1-oxo-1-[6-oxo-4-(pyridine-2-carbonylsulfonyl)-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-[4-methyl-1-oxo-1-[6-oxo-4-(pyridine-2-carbonylsulfonyl)-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-[4-methyl-1-oxo-1-[6-oxo-4-(pyridine-2-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-5-phenylthiophene-2-carboxamide is CC(C)CC(NC(=O)c1ccc(-c2ccccc2)s1)C(=O)N1CCC2C1C(=O)CN2S(=O)(=O)C(=O)c1ccccn1.

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

The InChIKey is DYISRONWYODZHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O6S2/c1-18(2)16-21(31-27(35)25-12-11-24(40-25)19-8-4-3-5-9-19)28(36)32-15-13-22-26(32)23(34)17-33(22)41(38,39)29(37)20-10-6-7-14-30-20/h3-12,14,18,21-22,26H,13,15-17H2,1-2H3,(H,31,35).

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

N-[4-methyl-1-oxo-1-[6-oxo-4-(pyridine-2-carbonylsulfonyl)-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 594.72 g/mol, XLogP of 2.98, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-methyl-1-oxo-1-[6-oxo-4-(pyridine-2-carbonylsulfonyl)-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 90917886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).