[(2S)-1-acetylpyrrolidin-2-yl] N-[3-[(3aS)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]carbamate

C31H40N4O4 — CID 69150139

About [(2S)-1-acetylpyrrolidin-2-yl] N-[3-[(3aS)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]carbamate

[(2S)-1-acetylpyrrolidin-2-yl] N-[3-[(3aS)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]carbamate (PubChem CID 69150139) has the molecular formula C31H40N4O4 and a molecular weight of 532.69 g/mol. Its IUPAC name is [(2S)-1-acetylpyrrolidin-2-yl] N-[3-[(3aS)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]carbamate.

Molecular Properties

• Compound Name: [(2S)-1-acetylpyrrolidin-2-yl] N-[3-[(3aS)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]carbamate
• PubChem CID: 69150139
• Molecular Formula: C31H40N4O4
• Molecular Weight: 532.69 g/mol
• Exact Mass: 532.30
• IUPAC Name: [(2S)-1-acetylpyrrolidin-2-yl] N-[3-[(3aS)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]carbamate
• SMILES: CC(=O)N1CCC[C@@H]1OC(=O)NC(CCN1CC2CN(C(=O)c3c(C)cccc3C)C[C@@H]2C1)c1ccccc1
• InChI: InChI=1S/C31H40N4O4/c1-21-9-7-10-22(2)29(21)30(37)34-19-25-17-33(18-26(25)20-34)16-14-27(24-11-5-4-6-12-24)32-31(38)39-28-13-8-15-35(28)23(3)36/h4-7,9-12,25-28H,8,13-20H2,1-3H3,(H,32,38)/t25-,26?,27?,28-/m0/s1
• InChIKey: XXNPJIUPWAABPX-PDSTXASQSA-N
• XLogP: 4.13
• TPSA: 82.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.69
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-acetylpyrrolidin-2-yl] N-[3-[(3aS)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]carbamate?

The IUPAC name of [(2S)-1-acetylpyrrolidin-2-yl] N-[3-[(3aS)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]carbamate (CID 69150139) is [(2S)-1-acetylpyrrolidin-2-yl] N-[3-[(3aS)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]carbamate.

What is the SMILES notation for [(2S)-1-acetylpyrrolidin-2-yl] N-[3-[(3aS)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]carbamate?

The canonical SMILES for [(2S)-1-acetylpyrrolidin-2-yl] N-[3-[(3aS)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]carbamate is CC(=O)N1CCC[C@@H]1OC(=O)NC(CCN1CC2CN(C(=O)c3c(C)cccc3C)C[C@@H]2C1)c1ccccc1.

What is the InChIKey of [(2S)-1-acetylpyrrolidin-2-yl] N-[3-[(3aS)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]carbamate?

The InChIKey is XXNPJIUPWAABPX-PDSTXASQSA-N. The full InChI is InChI=1S/C31H40N4O4/c1-21-9-7-10-22(2)29(21)30(37)34-19-25-17-33(18-26(25)20-34)16-14-27(24-11-5-4-6-12-24)32-31(38)39-28-13-8-15-35(28)23(3)36/h4-7,9-12,25-28H,8,13-20H2,1-3H3,(H,32,38)/t25-,26?,27?,28-/m0/s1.

What are the key properties of [(2S)-1-acetylpyrrolidin-2-yl] N-[3-[(3aS)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]carbamate?

[(2S)-1-acetylpyrrolidin-2-yl] N-[3-[(3aS)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]carbamate has a molecular weight of 532.69 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-acetylpyrrolidin-2-yl] N-[3-[(3aS)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]carbamate is sourced from PubChem (CID 69150139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).