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]amino]butanoic acid;2,2,2-trifluoroacetic acid

C30H38ClF3N6O6 — CID 24880950

About 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]amino]butanoic acid;2,2,2-trifluoroacetic acid

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]amino]butanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 24880950) has the molecular formula C30H38ClF3N6O6 and a molecular weight of 671.12 g/mol. Its IUPAC name is 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]amino]butanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 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]amino]butanoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 24880950
• Molecular Formula: C30H38ClF3N6O6
• Molecular Weight: 671.12 g/mol
• Exact Mass: 670.25
• IUPAC Name: 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]amino]butanoic acid;2,2,2-trifluoroacetic acid
• SMILES: Cc1ccc(N(CCCN2CC3CN(C(=O)c4c(C)ncnc4C)CC3C2)C(=O)NCCCC(=O)O)cc1Cl.O=C(O)C(F)(F)F
• InChI: InChI=1S/C28H37ClN6O4.C2HF3O2/c1-18-7-8-23(12-24(18)29)35(28(39)30-9-4-6-25(36)37)11-5-10-33-13-21-15-34(16-22(21)14-33)27(38)26-19(2)31-17-32-20(26)3;3-2(4,5)1(6)7/h7-8,12,17,21-22H,4-6,9-11,13-16H2,1-3H3,(H,30,39)(H,36,37);(H,6,7)
• InChIKey: ZKBYXJKOUJCPPZ-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 156.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	671.12
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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]amino]butanoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 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]amino]butanoic acid;2,2,2-trifluoroacetic acid (CID 24880950) is 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]amino]butanoic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 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]amino]butanoic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 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]amino]butanoic acid;2,2,2-trifluoroacetic acid is Cc1ccc(N(CCCN2CC3CN(C(=O)c4c(C)ncnc4C)CC3C2)C(=O)NCCCC(=O)O)cc1Cl.O=C(O)C(F)(F)F.

What is the InChIKey of 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]amino]butanoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is ZKBYXJKOUJCPPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37ClN6O4.C2HF3O2/c1-18-7-8-23(12-24(18)29)35(28(39)30-9-4-6-25(36)37)11-5-10-33-13-21-15-34(16-22(21)14-33)27(38)26-19(2)31-17-32-20(26)3;3-2(4,5)1(6)7/h7-8,12,17,21-22H,4-6,9-11,13-16H2,1-3H3,(H,30,39)(H,36,37);(H,6,7).

What are the key properties of 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]amino]butanoic acid;2,2,2-trifluoroacetic acid?

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]amino]butanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 671.12 g/mol, XLogP of 4.16, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 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]amino]butanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 24880950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).