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

C31H34N4O6S — CID 68887798

About N-[4-methyl-1-oxo-1-[6-oxo-4-(pyridin-2-ylmethylsulfonyl)-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-2-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-4-phenoxybenzamide (PubChem CID 68887798) has the molecular formula C31H34N4O6S and a molecular weight of 590.70 g/mol. Its IUPAC name is N-[4-methyl-1-oxo-1-[6-oxo-4-(pyridin-2-ylmethylsulfonyl)-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-2-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-4-phenoxybenzamide
• PubChem CID: 68887798
• Molecular Formula: C31H34N4O6S
• Molecular Weight: 590.70 g/mol
• Exact Mass: 590.22
• IUPAC Name: N-[4-methyl-1-oxo-1-[6-oxo-4-(pyridin-2-ylmethylsulfonyl)-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)Cc1ccccn1
• InChI: InChI=1S/C31H34N4O6S/c1-21(2)18-26(33-30(37)22-11-13-25(14-12-22)41-24-9-4-3-5-10-24)31(38)34-17-15-27-29(34)28(36)19-35(27)42(39,40)20-23-8-6-7-16-32-23/h3-14,16,21,26-27,29H,15,17-20H2,1-2H3,(H,33,37)
• InChIKey: YPWGPHHNDRGGRR-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 125.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.70
LogP ≤ 5	3.40
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-2-ylmethylsulfonyl)-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-2-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-4-phenoxybenzamide (CID 68887798) is N-[4-methyl-1-oxo-1-[6-oxo-4-(pyridin-2-ylmethylsulfonyl)-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-2-ylmethylsulfonyl)-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-2-ylmethylsulfonyl)-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)Cc1ccccn1.

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

The InChIKey is YPWGPHHNDRGGRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N4O6S/c1-21(2)18-26(33-30(37)22-11-13-25(14-12-22)41-24-9-4-3-5-10-24)31(38)34-17-15-27-29(34)28(36)19-35(27)42(39,40)20-23-8-6-7-16-32-23/h3-14,16,21,26-27,29H,15,17-20H2,1-2H3,(H,33,37).

What are the key properties of N-[4-methyl-1-oxo-1-[6-oxo-4-(pyridin-2-ylmethylsulfonyl)-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-2-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-4-phenoxybenzamide has a molecular weight of 590.70 g/mol, XLogP of 3.40, 10 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-2-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-4-phenoxybenzamide is sourced from PubChem (CID 68887798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).