1-O-benzyl 2-O-[2-[2,2-dimethyl-6-[(2R)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]oxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]oxyethyl] (2S)-pyrrolidine-1,2-dicarboxylate

C48H55N3O15 — CID 44662297

About 1-O-benzyl 2-O-[2-[2,2-dimethyl-6-[(2R)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]oxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]oxyethyl] (2S)-pyrrolidine-1,2-dicarboxylate

1-O-benzyl 2-O-[2-[2,2-dimethyl-6-[(2R)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]oxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]oxyethyl] (2S)-pyrrolidine-1,2-dicarboxylate (PubChem CID 44662297) has the molecular formula C48H55N3O15 and a molecular weight of 913.97 g/mol. Its IUPAC name is 1-O-benzyl 2-O-[2-[2,2-dimethyl-6-[(2R)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]oxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]oxyethyl] (2S)-pyrrolidine-1,2-dicarboxylate.

Molecular Properties

• Compound Name: 1-O-benzyl 2-O-[2-[2,2-dimethyl-6-[(2R)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]oxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]oxyethyl] (2S)-pyrrolidine-1,2-dicarboxylate
• PubChem CID: 44662297
• Molecular Formula: C48H55N3O15
• Molecular Weight: 913.97 g/mol
• Exact Mass: 913.36
• IUPAC Name: 1-O-benzyl 2-O-[2-[2,2-dimethyl-6-[(2R)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]oxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]oxyethyl] (2S)-pyrrolidine-1,2-dicarboxylate
• SMILES: CC1(C)OC2OC(C(COC(=O)[C@@H]3CCCN3C(=O)OCc3ccccc3)OC(=O)[C@@H]3CCCN3C(=O)OCc3ccccc3)C(OC(=O)[C@H]3CCCN3C(=O)OCc3ccccc3)C2O1
• InChI: InChI=1S/C48H55N3O15/c1-48(2)65-40-39(63-43(54)36-23-14-26-51(36)47(57)61-29-33-19-10-5-11-20-33)38(64-44(40)66-48)37(62-42(53)35-22-13-25-50(35)46(56)60-28-32-17-8-4-9-18-32)30-58-41(52)34-21-12-24-49(34)45(55)59-27-31-15-6-3-7-16-31/h3-11,15-20,34-40,44H,12-14,21-30H2,1-2H3/t34-,35-,36+,37?,38?,39?,40?,44?/m0/s1
• InChIKey: QHGIJMLLYDQFFZ-VWZZIYLWSA-N
• XLogP: 5.63
• TPSA: 195.21 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	913.97
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 2-O-[2-[2,2-dimethyl-6-[(2R)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]oxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]oxyethyl] (2S)-pyrrolidine-1,2-dicarboxylate?

The IUPAC name of 1-O-benzyl 2-O-[2-[2,2-dimethyl-6-[(2R)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]oxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]oxyethyl] (2S)-pyrrolidine-1,2-dicarboxylate (CID 44662297) is 1-O-benzyl 2-O-[2-[2,2-dimethyl-6-[(2R)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]oxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]oxyethyl] (2S)-pyrrolidine-1,2-dicarboxylate.

What is the SMILES notation for 1-O-benzyl 2-O-[2-[2,2-dimethyl-6-[(2R)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]oxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]oxyethyl] (2S)-pyrrolidine-1,2-dicarboxylate?

The canonical SMILES for 1-O-benzyl 2-O-[2-[2,2-dimethyl-6-[(2R)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]oxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]oxyethyl] (2S)-pyrrolidine-1,2-dicarboxylate is CC1(C)OC2OC(C(COC(=O)[C@@H]3CCCN3C(=O)OCc3ccccc3)OC(=O)[C@@H]3CCCN3C(=O)OCc3ccccc3)C(OC(=O)[C@H]3CCCN3C(=O)OCc3ccccc3)C2O1.

What is the InChIKey of 1-O-benzyl 2-O-[2-[2,2-dimethyl-6-[(2R)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]oxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]oxyethyl] (2S)-pyrrolidine-1,2-dicarboxylate?

The InChIKey is QHGIJMLLYDQFFZ-VWZZIYLWSA-N. The full InChI is InChI=1S/C48H55N3O15/c1-48(2)65-40-39(63-43(54)36-23-14-26-51(36)47(57)61-29-33-19-10-5-11-20-33)38(64-44(40)66-48)37(62-42(53)35-22-13-25-50(35)46(56)60-28-32-17-8-4-9-18-32)30-58-41(52)34-21-12-24-49(34)45(55)59-27-31-15-6-3-7-16-31/h3-11,15-20,34-40,44H,12-14,21-30H2,1-2H3/t34-,35-,36+,37?,38?,39?,40?,44?/m0/s1.

What are the key properties of 1-O-benzyl 2-O-[2-[2,2-dimethyl-6-[(2R)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]oxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]oxyethyl] (2S)-pyrrolidine-1,2-dicarboxylate?

1-O-benzyl 2-O-[2-[2,2-dimethyl-6-[(2R)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]oxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]oxyethyl] (2S)-pyrrolidine-1,2-dicarboxylate has a molecular weight of 913.97 g/mol, XLogP of 5.63, 14 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-benzyl 2-O-[2-[2,2-dimethyl-6-[(2R)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]oxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]oxyethyl] (2S)-pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 44662297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).