N-[4-methyl-1-oxo-1-(6-oxo-4-pyridin-3-ylsulfonyl-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)pentan-2-yl]-4-phenoxybenzamide

C30H32N4O6S — CID 68887075

About N-[4-methyl-1-oxo-1-(6-oxo-4-pyridin-3-ylsulfonyl-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)pentan-2-yl]-4-phenoxybenzamide

N-[4-methyl-1-oxo-1-(6-oxo-4-pyridin-3-ylsulfonyl-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)pentan-2-yl]-4-phenoxybenzamide (PubChem CID 68887075) has the molecular formula C30H32N4O6S and a molecular weight of 576.68 g/mol. Its IUPAC name is N-[4-methyl-1-oxo-1-(6-oxo-4-pyridin-3-ylsulfonyl-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)pentan-2-yl]-4-phenoxybenzamide.

Molecular Properties

• Compound Name: N-[4-methyl-1-oxo-1-(6-oxo-4-pyridin-3-ylsulfonyl-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)pentan-2-yl]-4-phenoxybenzamide
• PubChem CID: 68887075
• Molecular Formula: C30H32N4O6S
• Molecular Weight: 576.68 g/mol
• Exact Mass: 576.20
• IUPAC Name: N-[4-methyl-1-oxo-1-(6-oxo-4-pyridin-3-ylsulfonyl-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)pentan-2-yl]-4-phenoxybenzamide
• SMILES: CC(C)CC(NC(=O)c1ccc(Oc2ccccc2)cc1)C(=O)N1CCC2C1C(=O)CN2S(=O)(=O)c1cccnc1
• InChI: InChI=1S/C30H32N4O6S/c1-20(2)17-25(32-29(36)21-10-12-23(13-11-21)40-22-7-4-3-5-8-22)30(37)33-16-14-26-28(33)27(35)19-34(26)41(38,39)24-9-6-15-31-18-24/h3-13,15,18,20,25-26,28H,14,16-17,19H2,1-2H3,(H,32,36)
• InChIKey: ZTOLDMOXTVPDCB-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 125.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.68
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-1-oxo-1-(6-oxo-4-pyridin-3-ylsulfonyl-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)pentan-2-yl]-4-phenoxybenzamide?

The IUPAC name of N-[4-methyl-1-oxo-1-(6-oxo-4-pyridin-3-ylsulfonyl-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)pentan-2-yl]-4-phenoxybenzamide (CID 68887075) is N-[4-methyl-1-oxo-1-(6-oxo-4-pyridin-3-ylsulfonyl-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)pentan-2-yl]-4-phenoxybenzamide.

What is the SMILES notation for N-[4-methyl-1-oxo-1-(6-oxo-4-pyridin-3-ylsulfonyl-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)pentan-2-yl]-4-phenoxybenzamide?

The canonical SMILES for N-[4-methyl-1-oxo-1-(6-oxo-4-pyridin-3-ylsulfonyl-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)pentan-2-yl]-4-phenoxybenzamide is CC(C)CC(NC(=O)c1ccc(Oc2ccccc2)cc1)C(=O)N1CCC2C1C(=O)CN2S(=O)(=O)c1cccnc1.

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

The InChIKey is ZTOLDMOXTVPDCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O6S/c1-20(2)17-25(32-29(36)21-10-12-23(13-11-21)40-22-7-4-3-5-8-22)30(37)33-16-14-26-28(33)27(35)19-34(26)41(38,39)24-9-6-15-31-18-24/h3-13,15,18,20,25-26,28H,14,16-17,19H2,1-2H3,(H,32,36).

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

N-[4-methyl-1-oxo-1-(6-oxo-4-pyridin-3-ylsulfonyl-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)pentan-2-yl]-4-phenoxybenzamide has a molecular weight of 576.68 g/mol, XLogP of 3.26, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-methyl-1-oxo-1-(6-oxo-4-pyridin-3-ylsulfonyl-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)pentan-2-yl]-4-phenoxybenzamide is sourced from PubChem (CID 68887075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).