2-[4-[(3-chloro-4-methylphenyl)-[3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamoyl]-2-oxopyrrolidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid

C32H38ClF3N6O7 — CID 24880106

About 2-[4-[(3-chloro-4-methylphenyl)-[3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamoyl]-2-oxopyrrolidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid

2-[4-[(3-chloro-4-methylphenyl)-[3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamoyl]-2-oxopyrrolidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid (PubChem CID 24880106) has the molecular formula C32H38ClF3N6O7 and a molecular weight of 711.14 g/mol. Its IUPAC name is 2-[4-[(3-chloro-4-methylphenyl)-[3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamoyl]-2-oxopyrrolidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[4-[(3-chloro-4-methylphenyl)-[3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamoyl]-2-oxopyrrolidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 24880106
• Molecular Formula: C32H38ClF3N6O7
• Molecular Weight: 711.14 g/mol
• Exact Mass: 710.24
• IUPAC Name: 2-[4-[(3-chloro-4-methylphenyl)-[3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamoyl]-2-oxopyrrolidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid
• SMILES: Cc1ccc(N(CCCN2CC3CN(C(=O)c4c(C)ncnc4C)CC3C2)C(=O)C2CC(=O)N(CC(=O)O)C2)cc1Cl.O=C(O)C(F)(F)F
• InChI: InChI=1S/C30H37ClN6O5.C2HF3O2/c1-18-5-6-24(10-25(18)31)37(29(41)21-9-26(38)35(13-21)16-27(39)40)8-4-7-34-11-22-14-36(15-23(22)12-34)30(42)28-19(2)32-17-33-20(28)3;3-2(4,5)1(6)7/h5-6,10,17,21-23H,4,7-9,11-16H2,1-3H3,(H,39,40);(H,6,7)
• InChIKey: QVJJJHFHWGZZHJ-UHFFFAOYSA-N
• XLogP: 3.05
• TPSA: 164.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	711.14
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-chloro-4-methylphenyl)-[3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamoyl]-2-oxopyrrolidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[4-[(3-chloro-4-methylphenyl)-[3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamoyl]-2-oxopyrrolidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid (CID 24880106) is 2-[4-[(3-chloro-4-methylphenyl)-[3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamoyl]-2-oxopyrrolidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-[4-[(3-chloro-4-methylphenyl)-[3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamoyl]-2-oxopyrrolidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-[4-[(3-chloro-4-methylphenyl)-[3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamoyl]-2-oxopyrrolidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid is Cc1ccc(N(CCCN2CC3CN(C(=O)c4c(C)ncnc4C)CC3C2)C(=O)C2CC(=O)N(CC(=O)O)C2)cc1Cl.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[4-[(3-chloro-4-methylphenyl)-[3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamoyl]-2-oxopyrrolidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid?

The InChIKey is QVJJJHFHWGZZHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37ClN6O5.C2HF3O2/c1-18-5-6-24(10-25(18)31)37(29(41)21-9-26(38)35(13-21)16-27(39)40)8-4-7-34-11-22-14-36(15-23(22)12-34)30(42)28-19(2)32-17-33-20(28)3;3-2(4,5)1(6)7/h5-6,10,17,21-23H,4,7-9,11-16H2,1-3H3,(H,39,40);(H,6,7).

What are the key properties of 2-[4-[(3-chloro-4-methylphenyl)-[3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamoyl]-2-oxopyrrolidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid?

2-[4-[(3-chloro-4-methylphenyl)-[3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamoyl]-2-oxopyrrolidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid has a molecular weight of 711.14 g/mol, XLogP of 3.05, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(3-chloro-4-methylphenyl)-[3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamoyl]-2-oxopyrrolidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 24880106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).