4-[[4-[(3aR,6aS)-5-(cyclopropanecarbonyl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]pyrimidin-2-yl]amino]benzoic acid;4-[[4-[(3aR,6aS)-5-(cyclopropanecarbonyl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]pyrimidin-2-yl]amino]-N-ethylbenzamide

C48H59N11O5 — CID 165091118

About 4-[[4-[(3aR,6aS)-5-(cyclopropanecarbonyl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]pyrimidin-2-yl]amino]benzoic acid;4-[[4-[(3aR,6aS)-5-(cyclopropanecarbonyl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]pyrimidin-2-yl]amino]-N-ethylbenzamide

4-[[4-[(3aR,6aS)-5-(cyclopropanecarbonyl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]pyrimidin-2-yl]amino]benzoic acid;4-[[4-[(3aR,6aS)-5-(cyclopropanecarbonyl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]pyrimidin-2-yl]amino]-N-ethylbenzamide (PubChem CID 165091118) has the molecular formula C48H59N11O5 and a molecular weight of 870.07 g/mol. Its IUPAC name is 4-[[4-[(3aR,6aS)-5-(cyclopropanecarbonyl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]pyrimidin-2-yl]amino]benzoic acid;4-[[4-[(3aR,6aS)-5-(cyclopropanecarbonyl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]pyrimidin-2-yl]amino]-N-ethylbenzamide.

Molecular Properties

• Compound Name: 4-[[4-[(3aR,6aS)-5-(cyclopropanecarbonyl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]pyrimidin-2-yl]amino]benzoic acid;4-[[4-[(3aR,6aS)-5-(cyclopropanecarbonyl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]pyrimidin-2-yl]amino]-N-ethylbenzamide
• PubChem CID: 165091118
• Molecular Formula: C48H59N11O5
• Molecular Weight: 870.07 g/mol
• Exact Mass: 869.47
• IUPAC Name: 4-[[4-[(3aR,6aS)-5-(cyclopropanecarbonyl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]pyrimidin-2-yl]amino]benzoic acid;4-[[4-[(3aR,6aS)-5-(cyclopropanecarbonyl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]pyrimidin-2-yl]amino]-N-ethylbenzamide
• SMILES: CCNC(=O)c1ccc(Nc2nccc(N3C[C@]4(C)CN(C(=O)C5CC5)C[C@]4(C)C3)n2)cc1.C[C@@]12CN(C(=O)C3CC3)C[C@]1(C)CN(c1ccnc(Nc3ccc(C(=O)O)cc3)n1)C2
• InChI: InChI=1S/C25H32N6O2.C23H27N5O3/c1-4-26-21(32)17-7-9-19(10-8-17)28-23-27-12-11-20(29-23)30-13-24(2)15-31(16-25(24,3)14-30)22(33)18-5-6-18;1-22-11-27(12-23(22,2)14-28(13-22)19(29)15-3-4-15)18-9-10-24-21(26-18)25-17-7-5-16(6-8-17)20(30)31/h7-12,18H,4-6,13-16H2,1-3H3,(H,26,32)(H,27,28,29);5-10,15H,3-4,11-14H2,1-2H3,(H,30,31)(H,24,25,26)/t24-,25+;22-,23+
• InChIKey: WSKZZAPTVHAJPR-SWVOVOGFSA-N
• XLogP: 6.06
• TPSA: 189.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	870.07
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(3aR,6aS)-5-(cyclopropanecarbonyl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]pyrimidin-2-yl]amino]benzoic acid;4-[[4-[(3aR,6aS)-5-(cyclopropanecarbonyl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]pyrimidin-2-yl]amino]-N-ethylbenzamide?

The IUPAC name of 4-[[4-[(3aR,6aS)-5-(cyclopropanecarbonyl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]pyrimidin-2-yl]amino]benzoic acid;4-[[4-[(3aR,6aS)-5-(cyclopropanecarbonyl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]pyrimidin-2-yl]amino]-N-ethylbenzamide (CID 165091118) is 4-[[4-[(3aR,6aS)-5-(cyclopropanecarbonyl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]pyrimidin-2-yl]amino]benzoic acid;4-[[4-[(3aR,6aS)-5-(cyclopropanecarbonyl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]pyrimidin-2-yl]amino]-N-ethylbenzamide.

What is the SMILES notation for 4-[[4-[(3aR,6aS)-5-(cyclopropanecarbonyl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]pyrimidin-2-yl]amino]benzoic acid;4-[[4-[(3aR,6aS)-5-(cyclopropanecarbonyl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]pyrimidin-2-yl]amino]-N-ethylbenzamide?

The canonical SMILES for 4-[[4-[(3aR,6aS)-5-(cyclopropanecarbonyl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]pyrimidin-2-yl]amino]benzoic acid;4-[[4-[(3aR,6aS)-5-(cyclopropanecarbonyl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]pyrimidin-2-yl]amino]-N-ethylbenzamide is CCNC(=O)c1ccc(Nc2nccc(N3C[C@]4(C)CN(C(=O)C5CC5)C[C@]4(C)C3)n2)cc1.C[C@@]12CN(C(=O)C3CC3)C[C@]1(C)CN(c1ccnc(Nc3ccc(C(=O)O)cc3)n1)C2.

What is the InChIKey of 4-[[4-[(3aR,6aS)-5-(cyclopropanecarbonyl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]pyrimidin-2-yl]amino]benzoic acid;4-[[4-[(3aR,6aS)-5-(cyclopropanecarbonyl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]pyrimidin-2-yl]amino]-N-ethylbenzamide?

The InChIKey is WSKZZAPTVHAJPR-SWVOVOGFSA-N. The full InChI is InChI=1S/C25H32N6O2.C23H27N5O3/c1-4-26-21(32)17-7-9-19(10-8-17)28-23-27-12-11-20(29-23)30-13-24(2)15-31(16-25(24,3)14-30)22(33)18-5-6-18;1-22-11-27(12-23(22,2)14-28(13-22)19(29)15-3-4-15)18-9-10-24-21(26-18)25-17-7-5-16(6-8-17)20(30)31/h7-12,18H,4-6,13-16H2,1-3H3,(H,26,32)(H,27,28,29);5-10,15H,3-4,11-14H2,1-2H3,(H,30,31)(H,24,25,26)/t24-,25+;22-,23+.

What are the key properties of 4-[[4-[(3aR,6aS)-5-(cyclopropanecarbonyl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]pyrimidin-2-yl]amino]benzoic acid;4-[[4-[(3aR,6aS)-5-(cyclopropanecarbonyl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]pyrimidin-2-yl]amino]-N-ethylbenzamide?

4-[[4-[(3aR,6aS)-5-(cyclopropanecarbonyl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]pyrimidin-2-yl]amino]benzoic acid;4-[[4-[(3aR,6aS)-5-(cyclopropanecarbonyl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]pyrimidin-2-yl]amino]-N-ethylbenzamide has a molecular weight of 870.07 g/mol, XLogP of 6.06, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[(3aR,6aS)-5-(cyclopropanecarbonyl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]pyrimidin-2-yl]amino]benzoic acid;4-[[4-[(3aR,6aS)-5-(cyclopropanecarbonyl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]pyrimidin-2-yl]amino]-N-ethylbenzamide is sourced from PubChem (CID 165091118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).