4-morpholin-4-yl-N-[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]benzamide

C28H35N5O6S — CID 68890287

About 4-morpholin-4-yl-N-[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]benzamide

4-morpholin-4-yl-N-[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]benzamide (PubChem CID 68890287) has the molecular formula C28H35N5O6S and a molecular weight of 569.68 g/mol. Its IUPAC name is 4-morpholin-4-yl-N-[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]benzamide.

Molecular Properties

• Compound Name: 4-morpholin-4-yl-N-[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]benzamide
• PubChem CID: 68890287
• Molecular Formula: C28H35N5O6S
• Molecular Weight: 569.68 g/mol
• Exact Mass: 569.23
• IUPAC Name: 4-morpholin-4-yl-N-[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]benzamide
• SMILES: CCCC(NC(=O)c1ccc(N2CCOCC2)cc1)C(=O)N1CCC2C1C(=O)CN2S(=O)(=O)Cc1ccccn1
• InChI: InChI=1S/C28H35N5O6S/c1-2-5-23(30-27(35)20-7-9-22(10-8-20)31-14-16-39-17-15-31)28(36)32-13-11-24-26(32)25(34)18-33(24)40(37,38)19-21-6-3-4-12-29-21/h3-4,6-10,12,23-24,26H,2,5,11,13-19H2,1H3,(H,30,35)
• InChIKey: JISDBMOIBDKJFA-UHFFFAOYSA-N
• XLogP: 1.20
• TPSA: 129.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.68
LogP ≤ 5	1.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-morpholin-4-yl-N-[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]benzamide?

The IUPAC name of 4-morpholin-4-yl-N-[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]benzamide (CID 68890287) is 4-morpholin-4-yl-N-[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]benzamide.

What is the SMILES notation for 4-morpholin-4-yl-N-[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]benzamide?

The canonical SMILES for 4-morpholin-4-yl-N-[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]benzamide is CCCC(NC(=O)c1ccc(N2CCOCC2)cc1)C(=O)N1CCC2C1C(=O)CN2S(=O)(=O)Cc1ccccn1.

What is the InChIKey of 4-morpholin-4-yl-N-[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]benzamide?

The InChIKey is JISDBMOIBDKJFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O6S/c1-2-5-23(30-27(35)20-7-9-22(10-8-20)31-14-16-39-17-15-31)28(36)32-13-11-24-26(32)25(34)18-33(24)40(37,38)19-21-6-3-4-12-29-21/h3-4,6-10,12,23-24,26H,2,5,11,13-19H2,1H3,(H,30,35).

What are the key properties of 4-morpholin-4-yl-N-[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]benzamide?

4-morpholin-4-yl-N-[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]benzamide has a molecular weight of 569.68 g/mol, XLogP of 1.20, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-morpholin-4-yl-N-[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]benzamide is sourced from PubChem (CID 68890287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).