2-[5-[(3aS)-2-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-4,6-dimethylpyrimidin-2-yl]oxy-N-carbamoylacetamide

C25H32N6O4 — CID 173143315

About 2-[5-[(3aS)-2-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-4,6-dimethylpyrimidin-2-yl]oxy-N-carbamoylacetamide

2-[5-[(3aS)-2-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-4,6-dimethylpyrimidin-2-yl]oxy-N-carbamoylacetamide (PubChem CID 173143315) has the molecular formula C25H32N6O4 and a molecular weight of 480.57 g/mol. Its IUPAC name is 2-[5-[(3aS)-2-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-4,6-dimethylpyrimidin-2-yl]oxy-N-carbamoylacetamide.

Molecular Properties

• Compound Name: 2-[5-[(3aS)-2-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-4,6-dimethylpyrimidin-2-yl]oxy-N-carbamoylacetamide
• PubChem CID: 173143315
• Molecular Formula: C25H32N6O4
• Molecular Weight: 480.57 g/mol
• Exact Mass: 480.25
• IUPAC Name: 2-[5-[(3aS)-2-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-4,6-dimethylpyrimidin-2-yl]oxy-N-carbamoylacetamide
• SMILES: Cc1nc(OCC(=O)NC(N)=O)nc(C)c1C(=O)N1CC2CN(CCCc3ccccc3)C[C@H]2C1
• InChI: InChI=1S/C25H32N6O4/c1-16-22(17(2)28-25(27-16)35-15-21(32)29-24(26)34)23(33)31-13-19-11-30(12-20(19)14-31)10-6-9-18-7-4-3-5-8-18/h3-5,7-8,19-20H,6,9-15H2,1-2H3,(H3,26,29,32,34)/t19-,20?/m0/s1
• InChIKey: IKIWFQYPJUGKDE-XJDOXCRVSA-N
• XLogP: 1.30
• TPSA: 130.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.57
LogP ≤ 5	1.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(3aS)-2-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-4,6-dimethylpyrimidin-2-yl]oxy-N-carbamoylacetamide?

The IUPAC name of 2-[5-[(3aS)-2-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-4,6-dimethylpyrimidin-2-yl]oxy-N-carbamoylacetamide (CID 173143315) is 2-[5-[(3aS)-2-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-4,6-dimethylpyrimidin-2-yl]oxy-N-carbamoylacetamide.

What is the SMILES notation for 2-[5-[(3aS)-2-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-4,6-dimethylpyrimidin-2-yl]oxy-N-carbamoylacetamide?

The canonical SMILES for 2-[5-[(3aS)-2-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-4,6-dimethylpyrimidin-2-yl]oxy-N-carbamoylacetamide is Cc1nc(OCC(=O)NC(N)=O)nc(C)c1C(=O)N1CC2CN(CCCc3ccccc3)C[C@H]2C1.

What is the InChIKey of 2-[5-[(3aS)-2-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-4,6-dimethylpyrimidin-2-yl]oxy-N-carbamoylacetamide?

The InChIKey is IKIWFQYPJUGKDE-XJDOXCRVSA-N. The full InChI is InChI=1S/C25H32N6O4/c1-16-22(17(2)28-25(27-16)35-15-21(32)29-24(26)34)23(33)31-13-19-11-30(12-20(19)14-31)10-6-9-18-7-4-3-5-8-18/h3-5,7-8,19-20H,6,9-15H2,1-2H3,(H3,26,29,32,34)/t19-,20?/m0/s1.

What are the key properties of 2-[5-[(3aS)-2-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-4,6-dimethylpyrimidin-2-yl]oxy-N-carbamoylacetamide?

2-[5-[(3aS)-2-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-4,6-dimethylpyrimidin-2-yl]oxy-N-carbamoylacetamide has a molecular weight of 480.57 g/mol, XLogP of 1.30, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[(3aS)-2-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-4,6-dimethylpyrimidin-2-yl]oxy-N-carbamoylacetamide is sourced from PubChem (CID 173143315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).