(2S)-2-[[6,6-dimethyl-3-[(1-trimethylsilylcyclobutanecarbonyl)amino]-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carbonyl]amino]-2-phenylacetic acid

C25H34N4O4Si — CID 159427353

About (2S)-2-[[6,6-dimethyl-3-[(1-trimethylsilylcyclobutanecarbonyl)amino]-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carbonyl]amino]-2-phenylacetic acid

(2S)-2-[[6,6-dimethyl-3-[(1-trimethylsilylcyclobutanecarbonyl)amino]-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carbonyl]amino]-2-phenylacetic acid (PubChem CID 159427353) has the molecular formula C25H34N4O4Si and a molecular weight of 482.66 g/mol. Its IUPAC name is (2S)-2-[[6,6-dimethyl-3-[(1-trimethylsilylcyclobutanecarbonyl)amino]-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carbonyl]amino]-2-phenylacetic acid.

Molecular Properties

• Compound Name: (2S)-2-[[6,6-dimethyl-3-[(1-trimethylsilylcyclobutanecarbonyl)amino]-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carbonyl]amino]-2-phenylacetic acid
• PubChem CID: 159427353
• Molecular Formula: C25H34N4O4Si
• Molecular Weight: 482.66 g/mol
• Exact Mass: 482.23
• IUPAC Name: (2S)-2-[[6,6-dimethyl-3-[(1-trimethylsilylcyclobutanecarbonyl)amino]-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carbonyl]amino]-2-phenylacetic acid
• SMILES: CC1(C)C2=C(CN1C(=O)N[C@H](C(=O)O)c1ccccc1)C(NC(=O)C1([Si](C)(C)C)CCC1)=NC2
• InChI: InChI=1S/C25H34N4O4Si/c1-24(2)18-14-26-20(28-22(32)25(12-9-13-25)34(3,4)5)17(18)15-29(24)23(33)27-19(21(30)31)16-10-7-6-8-11-16/h6-8,10-11,19H,9,12-15H2,1-5H3,(H,27,33)(H,30,31)(H,26,28,32)/t19-/m0/s1
• InChIKey: YOPJDQNDDUKTSE-IBGZPJMESA-N
• XLogP: 3.70
• TPSA: 111.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.66
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[6,6-dimethyl-3-[(1-trimethylsilylcyclobutanecarbonyl)amino]-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carbonyl]amino]-2-phenylacetic acid?

The IUPAC name of (2S)-2-[[6,6-dimethyl-3-[(1-trimethylsilylcyclobutanecarbonyl)amino]-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carbonyl]amino]-2-phenylacetic acid (CID 159427353) is (2S)-2-[[6,6-dimethyl-3-[(1-trimethylsilylcyclobutanecarbonyl)amino]-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carbonyl]amino]-2-phenylacetic acid.

What is the SMILES notation for (2S)-2-[[6,6-dimethyl-3-[(1-trimethylsilylcyclobutanecarbonyl)amino]-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carbonyl]amino]-2-phenylacetic acid?

The canonical SMILES for (2S)-2-[[6,6-dimethyl-3-[(1-trimethylsilylcyclobutanecarbonyl)amino]-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carbonyl]amino]-2-phenylacetic acid is CC1(C)C2=C(CN1C(=O)N[C@H](C(=O)O)c1ccccc1)C(NC(=O)C1([Si](C)(C)C)CCC1)=NC2.

What is the InChIKey of (2S)-2-[[6,6-dimethyl-3-[(1-trimethylsilylcyclobutanecarbonyl)amino]-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carbonyl]amino]-2-phenylacetic acid?

The InChIKey is YOPJDQNDDUKTSE-IBGZPJMESA-N. The full InChI is InChI=1S/C25H34N4O4Si/c1-24(2)18-14-26-20(28-22(32)25(12-9-13-25)34(3,4)5)17(18)15-29(24)23(33)27-19(21(30)31)16-10-7-6-8-11-16/h6-8,10-11,19H,9,12-15H2,1-5H3,(H,27,33)(H,30,31)(H,26,28,32)/t19-/m0/s1.

What are the key properties of (2S)-2-[[6,6-dimethyl-3-[(1-trimethylsilylcyclobutanecarbonyl)amino]-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carbonyl]amino]-2-phenylacetic acid?

(2S)-2-[[6,6-dimethyl-3-[(1-trimethylsilylcyclobutanecarbonyl)amino]-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carbonyl]amino]-2-phenylacetic acid has a molecular weight of 482.66 g/mol, XLogP of 3.70, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[6,6-dimethyl-3-[(1-trimethylsilylcyclobutanecarbonyl)amino]-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carbonyl]amino]-2-phenylacetic acid is sourced from PubChem (CID 159427353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).