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

C29H42N4O6 — CID 68889983

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

N-[1-[4-(2-hydroxy-3-methylpentanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-morpholin-4-ylbenzamide (PubChem CID 68889983) has the molecular formula C29H42N4O6 and a molecular weight of 542.68 g/mol. Its IUPAC name is N-[1-[4-(2-hydroxy-3-methylpentanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-morpholin-4-ylbenzamide.

Molecular Properties

• Compound Name: N-[1-[4-(2-hydroxy-3-methylpentanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-morpholin-4-ylbenzamide
• PubChem CID: 68889983
• Molecular Formula: C29H42N4O6
• Molecular Weight: 542.68 g/mol
• Exact Mass: 542.31
• IUPAC Name: N-[1-[4-(2-hydroxy-3-methylpentanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-morpholin-4-ylbenzamide
• SMILES: CCC(C)C(O)C(=O)N1CC(=O)C2C1CCN2C(=O)C(CC(C)C)NC(=O)c1ccc(N2CCOCC2)cc1
• InChI: InChI=1S/C29H42N4O6/c1-5-19(4)26(35)29(38)33-17-24(34)25-23(33)10-11-32(25)28(37)22(16-18(2)3)30-27(36)20-6-8-21(9-7-20)31-12-14-39-15-13-31/h6-9,18-19,22-23,25-26,35H,5,10-17H2,1-4H3,(H,30,36)
• InChIKey: DCUDHWAFVVNOTQ-UHFFFAOYSA-N
• XLogP: 1.46
• TPSA: 119.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.68
LogP ≤ 5	1.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[1-[4-(2-hydroxy-3-methylpentanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-morpholin-4-ylbenzamide (CID 68889983) is N-[1-[4-(2-hydroxy-3-methylpentanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-morpholin-4-ylbenzamide.

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

The canonical SMILES for N-[1-[4-(2-hydroxy-3-methylpentanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-morpholin-4-ylbenzamide is CCC(C)C(O)C(=O)N1CC(=O)C2C1CCN2C(=O)C(CC(C)C)NC(=O)c1ccc(N2CCOCC2)cc1.

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

The InChIKey is DCUDHWAFVVNOTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N4O6/c1-5-19(4)26(35)29(38)33-17-24(34)25-23(33)10-11-32(25)28(37)22(16-18(2)3)30-27(36)20-6-8-21(9-7-20)31-12-14-39-15-13-31/h6-9,18-19,22-23,25-26,35H,5,10-17H2,1-4H3,(H,30,36).

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

N-[1-[4-(2-hydroxy-3-methylpentanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-morpholin-4-ylbenzamide has a molecular weight of 542.68 g/mol, XLogP of 1.46, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-(2-hydroxy-3-methylpentanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-morpholin-4-ylbenzamide is sourced from PubChem (CID 68889983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).