N-[(2S)-1-[(3aR,6aS)-4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-phenoxybenzamide

C32H33N3O5 — CID 58640096

About N-[(2S)-1-[(3aR,6aS)-4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-phenoxybenzamide

N-[(2S)-1-[(3aR,6aS)-4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-phenoxybenzamide (PubChem CID 58640096) has the molecular formula C32H33N3O5 and a molecular weight of 539.63 g/mol. Its IUPAC name is N-[(2S)-1-[(3aR,6aS)-4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-phenoxybenzamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[(3aR,6aS)-4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-phenoxybenzamide
• PubChem CID: 58640096
• Molecular Formula: C32H33N3O5
• Molecular Weight: 539.63 g/mol
• Exact Mass: 539.24
• IUPAC Name: N-[(2S)-1-[(3aR,6aS)-4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-phenoxybenzamide
• SMILES: CC(C)C[C@H](NC(=O)c1ccc(Oc2ccccc2)cc1)C(=O)N1CC[C@@H]2[C@H]1C(=O)CN2C(=O)c1ccccc1
• InChI: InChI=1S/C32H33N3O5/c1-21(2)19-26(33-30(37)22-13-15-25(16-14-22)40-24-11-7-4-8-12-24)32(39)34-18-17-27-29(34)28(36)20-35(27)31(38)23-9-5-3-6-10-23/h3-16,21,26-27,29H,17-20H2,1-2H3,(H,33,37)/t26-,27+,29-/m0/s1
• InChIKey: QEDSYQSSQKXJKW-GKRYNVPLSA-N
• XLogP: 4.32
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.63
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(3aR,6aS)-4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-phenoxybenzamide?

The IUPAC name of N-[(2S)-1-[(3aR,6aS)-4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-phenoxybenzamide (CID 58640096) is N-[(2S)-1-[(3aR,6aS)-4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-phenoxybenzamide.

What is the SMILES notation for N-[(2S)-1-[(3aR,6aS)-4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-phenoxybenzamide?

The canonical SMILES for N-[(2S)-1-[(3aR,6aS)-4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-phenoxybenzamide is CC(C)C[C@H](NC(=O)c1ccc(Oc2ccccc2)cc1)C(=O)N1CC[C@@H]2[C@H]1C(=O)CN2C(=O)c1ccccc1.

What is the InChIKey of N-[(2S)-1-[(3aR,6aS)-4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-phenoxybenzamide?

The InChIKey is QEDSYQSSQKXJKW-GKRYNVPLSA-N. The full InChI is InChI=1S/C32H33N3O5/c1-21(2)19-26(33-30(37)22-13-15-25(16-14-22)40-24-11-7-4-8-12-24)32(39)34-18-17-27-29(34)28(36)20-35(27)31(38)23-9-5-3-6-10-23/h3-16,21,26-27,29H,17-20H2,1-2H3,(H,33,37)/t26-,27+,29-/m0/s1.

What are the key properties of N-[(2S)-1-[(3aR,6aS)-4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-phenoxybenzamide?

N-[(2S)-1-[(3aR,6aS)-4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-phenoxybenzamide has a molecular weight of 539.63 g/mol, XLogP of 4.32, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[(3aR,6aS)-4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-phenoxybenzamide is sourced from PubChem (CID 58640096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).