N-[4-methyl-1-[4-(morpholine-4-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]-4-morpholin-4-ylbenzamide

C28H39N5O6 — CID 68890091

About N-[4-methyl-1-[4-(morpholine-4-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]-4-morpholin-4-ylbenzamide

N-[4-methyl-1-[4-(morpholine-4-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]-4-morpholin-4-ylbenzamide (PubChem CID 68890091) has the molecular formula C28H39N5O6 and a molecular weight of 541.65 g/mol. Its IUPAC name is N-[4-methyl-1-[4-(morpholine-4-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]-4-morpholin-4-ylbenzamide.

Molecular Properties

• Compound Name: N-[4-methyl-1-[4-(morpholine-4-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]-4-morpholin-4-ylbenzamide
• PubChem CID: 68890091
• Molecular Formula: C28H39N5O6
• Molecular Weight: 541.65 g/mol
• Exact Mass: 541.29
• IUPAC Name: N-[4-methyl-1-[4-(morpholine-4-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]-4-morpholin-4-ylbenzamide
• SMILES: CC(C)CC(NC(=O)c1ccc(N2CCOCC2)cc1)C(=O)N1CCC2C1C(=O)CN2C(=O)N1CCOCC1
• InChI: InChI=1S/C28H39N5O6/c1-19(2)17-22(29-26(35)20-3-5-21(6-4-20)30-9-13-38-14-10-30)27(36)32-8-7-23-25(32)24(34)18-33(23)28(37)31-11-15-39-16-12-31/h3-6,19,22-23,25H,7-18H2,1-2H3,(H,29,35)
• InChIKey: LYHAQEUBYWJHFN-UHFFFAOYSA-N
• XLogP: 0.97
• TPSA: 111.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.65
LogP ≤ 5	0.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-1-[4-(morpholine-4-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]-4-morpholin-4-ylbenzamide?

The IUPAC name of N-[4-methyl-1-[4-(morpholine-4-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]-4-morpholin-4-ylbenzamide (CID 68890091) is N-[4-methyl-1-[4-(morpholine-4-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]-4-morpholin-4-ylbenzamide.

What is the SMILES notation for N-[4-methyl-1-[4-(morpholine-4-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]-4-morpholin-4-ylbenzamide?

The canonical SMILES for N-[4-methyl-1-[4-(morpholine-4-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]-4-morpholin-4-ylbenzamide is CC(C)CC(NC(=O)c1ccc(N2CCOCC2)cc1)C(=O)N1CCC2C1C(=O)CN2C(=O)N1CCOCC1.

What is the InChIKey of N-[4-methyl-1-[4-(morpholine-4-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]-4-morpholin-4-ylbenzamide?

The InChIKey is LYHAQEUBYWJHFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N5O6/c1-19(2)17-22(29-26(35)20-3-5-21(6-4-20)30-9-13-38-14-10-30)27(36)32-8-7-23-25(32)24(34)18-33(23)28(37)31-11-15-39-16-12-31/h3-6,19,22-23,25H,7-18H2,1-2H3,(H,29,35).

What are the key properties of N-[4-methyl-1-[4-(morpholine-4-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]-4-morpholin-4-ylbenzamide?

N-[4-methyl-1-[4-(morpholine-4-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]-4-morpholin-4-ylbenzamide has a molecular weight of 541.65 g/mol, XLogP of 0.97, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-methyl-1-[4-(morpholine-4-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]-4-morpholin-4-ylbenzamide is sourced from PubChem (CID 68890091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).