4-tert-butyl-N-[3-(4-hydroxyphenyl)-1-oxo-1-(6-oxo-4-pyridin-3-ylsulfonyl-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)propan-2-yl]benzamide

C31H34N4O6S — CID 68887292

About 4-tert-butyl-N-[3-(4-hydroxyphenyl)-1-oxo-1-(6-oxo-4-pyridin-3-ylsulfonyl-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)propan-2-yl]benzamide

4-tert-butyl-N-[3-(4-hydroxyphenyl)-1-oxo-1-(6-oxo-4-pyridin-3-ylsulfonyl-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)propan-2-yl]benzamide (PubChem CID 68887292) has the molecular formula C31H34N4O6S and a molecular weight of 590.70 g/mol. Its IUPAC name is 4-tert-butyl-N-[3-(4-hydroxyphenyl)-1-oxo-1-(6-oxo-4-pyridin-3-ylsulfonyl-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)propan-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-tert-butyl-N-[3-(4-hydroxyphenyl)-1-oxo-1-(6-oxo-4-pyridin-3-ylsulfonyl-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)propan-2-yl]benzamide
• PubChem CID: 68887292
• Molecular Formula: C31H34N4O6S
• Molecular Weight: 590.70 g/mol
• Exact Mass: 590.22
• IUPAC Name: 4-tert-butyl-N-[3-(4-hydroxyphenyl)-1-oxo-1-(6-oxo-4-pyridin-3-ylsulfonyl-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)propan-2-yl]benzamide
• SMILES: CC(C)(C)c1ccc(C(=O)NC(Cc2ccc(O)cc2)C(=O)N2CCC3C2C(=O)CN3S(=O)(=O)c2cccnc2)cc1
• InChI: InChI=1S/C31H34N4O6S/c1-31(2,3)22-10-8-21(9-11-22)29(38)33-25(17-20-6-12-23(36)13-7-20)30(39)34-16-14-26-28(34)27(37)19-35(26)42(40,41)24-5-4-15-32-18-24/h4-13,15,18,25-26,28,36H,14,16-17,19H2,1-3H3,(H,33,38)
• InChIKey: XBLXGVCOORJLOA-UHFFFAOYSA-N
• XLogP: 2.67
• TPSA: 136.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.70
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[3-(4-hydroxyphenyl)-1-oxo-1-(6-oxo-4-pyridin-3-ylsulfonyl-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)propan-2-yl]benzamide?

The IUPAC name of 4-tert-butyl-N-[3-(4-hydroxyphenyl)-1-oxo-1-(6-oxo-4-pyridin-3-ylsulfonyl-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)propan-2-yl]benzamide (CID 68887292) is 4-tert-butyl-N-[3-(4-hydroxyphenyl)-1-oxo-1-(6-oxo-4-pyridin-3-ylsulfonyl-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)propan-2-yl]benzamide.

What is the SMILES notation for 4-tert-butyl-N-[3-(4-hydroxyphenyl)-1-oxo-1-(6-oxo-4-pyridin-3-ylsulfonyl-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)propan-2-yl]benzamide?

The canonical SMILES for 4-tert-butyl-N-[3-(4-hydroxyphenyl)-1-oxo-1-(6-oxo-4-pyridin-3-ylsulfonyl-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)propan-2-yl]benzamide is CC(C)(C)c1ccc(C(=O)NC(Cc2ccc(O)cc2)C(=O)N2CCC3C2C(=O)CN3S(=O)(=O)c2cccnc2)cc1.

What is the InChIKey of 4-tert-butyl-N-[3-(4-hydroxyphenyl)-1-oxo-1-(6-oxo-4-pyridin-3-ylsulfonyl-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)propan-2-yl]benzamide?

The InChIKey is XBLXGVCOORJLOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N4O6S/c1-31(2,3)22-10-8-21(9-11-22)29(38)33-25(17-20-6-12-23(36)13-7-20)30(39)34-16-14-26-28(34)27(37)19-35(26)42(40,41)24-5-4-15-32-18-24/h4-13,15,18,25-26,28,36H,14,16-17,19H2,1-3H3,(H,33,38).

What are the key properties of 4-tert-butyl-N-[3-(4-hydroxyphenyl)-1-oxo-1-(6-oxo-4-pyridin-3-ylsulfonyl-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)propan-2-yl]benzamide?

4-tert-butyl-N-[3-(4-hydroxyphenyl)-1-oxo-1-(6-oxo-4-pyridin-3-ylsulfonyl-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)propan-2-yl]benzamide has a molecular weight of 590.70 g/mol, XLogP of 2.67, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-N-[3-(4-hydroxyphenyl)-1-oxo-1-(6-oxo-4-pyridin-3-ylsulfonyl-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)propan-2-yl]benzamide is sourced from PubChem (CID 68887292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).