4-[[2-[(2S,3R,4S)-2-[2-(1,3-benzodioxol-4-yl)ethyl]-3-carboxy-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]acetyl]-butylamino]butyl-trimethylazanium;tris((2S,3R,4S)-4-(4-methoxyphenyl)-1,2-dimethylpyrrolidine-3-carboxylic acid)

C77H107N6O17+ — CID 159871578

About 4-[[2-[(2S,3R,4S)-2-[2-(1,3-benzodioxol-4-yl)ethyl]-3-carboxy-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]acetyl]-butylamino]butyl-trimethylazanium;tris((2S,3R,4S)-4-(4-methoxyphenyl)-1,2-dimethylpyrrolidine-3-carboxylic acid)

4-[[2-[(2S,3R,4S)-2-[2-(1,3-benzodioxol-4-yl)ethyl]-3-carboxy-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]acetyl]-butylamino]butyl-trimethylazanium;tris((2S,3R,4S)-4-(4-methoxyphenyl)-1,2-dimethylpyrrolidine-3-carboxylic acid) (PubChem CID 159871578) has the molecular formula C77H107N6O17+ and a molecular weight of 1388.73 g/mol. Its IUPAC name is 4-[[2-[(2S,3R,4S)-2-[2-(1,3-benzodioxol-4-yl)ethyl]-3-carboxy-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]acetyl]-butylamino]butyl-trimethylazanium;tris((2S,3R,4S)-4-(4-methoxyphenyl)-1,2-dimethylpyrrolidine-3-carboxylic acid).

Molecular Properties

• Compound Name: 4-[[2-[(2S,3R,4S)-2-[2-(1,3-benzodioxol-4-yl)ethyl]-3-carboxy-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]acetyl]-butylamino]butyl-trimethylazanium;tris((2S,3R,4S)-4-(4-methoxyphenyl)-1,2-dimethylpyrrolidine-3-carboxylic acid)
• PubChem CID: 159871578
• Molecular Formula: C77H107N6O17+
• Molecular Weight: 1388.73 g/mol
• Exact Mass: 1387.77
• IUPAC Name: 4-[[2-[(2S,3R,4S)-2-[2-(1,3-benzodioxol-4-yl)ethyl]-3-carboxy-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]acetyl]-butylamino]butyl-trimethylazanium;tris((2S,3R,4S)-4-(4-methoxyphenyl)-1,2-dimethylpyrrolidine-3-carboxylic acid)
• SMILES: CCCCN(CCCC[N+](C)(C)C)C(=O)CN1C[C@H](c2cc(OC)c3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCc1cccc2c1OCO2.COc1ccc([C@H]2CN(C)[C@@H](C)[C@@H]2C(=O)O)cc1.COc1ccc([C@H]2CN(C)[C@@H](C)[C@@H]2C(=O)O)cc1.COc1ccc([C@H]2CN(C)[C@@H](C)[C@@H]2C(=O)O)cc1
• InChI: InChI=1S/C35H49N3O8.3C14H19NO3/c1-6-7-15-36(16-8-9-17-38(2,3)4)31(39)21-37-20-26(25-18-29(42-5)34-30(19-25)44-23-46-34)32(35(40)41)27(37)14-13-24-11-10-12-28-33(24)45-22-43-28;3*1-9-13(14(16)17)12(8-15(9)2)10-4-6-11(18-3)7-5-10/h10-12,18-19,26-27,32H,6-9,13-17,20-23H2,1-5H3;3*4-7,9,12-13H,8H2,1-3H3,(H,16,17)/p+1/t26-,27+,32-;3*9-,12+,13-/m1000/s1
• InChIKey: NSKNCUPQIOOTMJ-FEHXGSTJSA-O
• XLogP: 9.81
• TPSA: 256.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 25
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1388.73
LogP ≤ 5	9.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(2S,3R,4S)-2-[2-(1,3-benzodioxol-4-yl)ethyl]-3-carboxy-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]acetyl]-butylamino]butyl-trimethylazanium;tris((2S,3R,4S)-4-(4-methoxyphenyl)-1,2-dimethylpyrrolidine-3-carboxylic acid)?

The IUPAC name of 4-[[2-[(2S,3R,4S)-2-[2-(1,3-benzodioxol-4-yl)ethyl]-3-carboxy-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]acetyl]-butylamino]butyl-trimethylazanium;tris((2S,3R,4S)-4-(4-methoxyphenyl)-1,2-dimethylpyrrolidine-3-carboxylic acid) (CID 159871578) is 4-[[2-[(2S,3R,4S)-2-[2-(1,3-benzodioxol-4-yl)ethyl]-3-carboxy-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]acetyl]-butylamino]butyl-trimethylazanium;tris((2S,3R,4S)-4-(4-methoxyphenyl)-1,2-dimethylpyrrolidine-3-carboxylic acid).

What is the SMILES notation for 4-[[2-[(2S,3R,4S)-2-[2-(1,3-benzodioxol-4-yl)ethyl]-3-carboxy-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]acetyl]-butylamino]butyl-trimethylazanium;tris((2S,3R,4S)-4-(4-methoxyphenyl)-1,2-dimethylpyrrolidine-3-carboxylic acid)?

The canonical SMILES for 4-[[2-[(2S,3R,4S)-2-[2-(1,3-benzodioxol-4-yl)ethyl]-3-carboxy-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]acetyl]-butylamino]butyl-trimethylazanium;tris((2S,3R,4S)-4-(4-methoxyphenyl)-1,2-dimethylpyrrolidine-3-carboxylic acid) is CCCCN(CCCC[N+](C)(C)C)C(=O)CN1C[C@H](c2cc(OC)c3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCc1cccc2c1OCO2.COc1ccc([C@H]2CN(C)[C@@H](C)[C@@H]2C(=O)O)cc1.COc1ccc([C@H]2CN(C)[C@@H](C)[C@@H]2C(=O)O)cc1.COc1ccc([C@H]2CN(C)[C@@H](C)[C@@H]2C(=O)O)cc1.

What is the InChIKey of 4-[[2-[(2S,3R,4S)-2-[2-(1,3-benzodioxol-4-yl)ethyl]-3-carboxy-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]acetyl]-butylamino]butyl-trimethylazanium;tris((2S,3R,4S)-4-(4-methoxyphenyl)-1,2-dimethylpyrrolidine-3-carboxylic acid)?

The InChIKey is NSKNCUPQIOOTMJ-FEHXGSTJSA-O. The full InChI is InChI=1S/C35H49N3O8.3C14H19NO3/c1-6-7-15-36(16-8-9-17-38(2,3)4)31(39)21-37-20-26(25-18-29(42-5)34-30(19-25)44-23-46-34)32(35(40)41)27(37)14-13-24-11-10-12-28-33(24)45-22-43-28;3*1-9-13(14(16)17)12(8-15(9)2)10-4-6-11(18-3)7-5-10/h10-12,18-19,26-27,32H,6-9,13-17,20-23H2,1-5H3;3*4-7,9,12-13H,8H2,1-3H3,(H,16,17)/p+1/t26-,27+,32-;3*9-,12+,13-/m1000/s1.

What are the key properties of 4-[[2-[(2S,3R,4S)-2-[2-(1,3-benzodioxol-4-yl)ethyl]-3-carboxy-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]acetyl]-butylamino]butyl-trimethylazanium;tris((2S,3R,4S)-4-(4-methoxyphenyl)-1,2-dimethylpyrrolidine-3-carboxylic acid)?

4-[[2-[(2S,3R,4S)-2-[2-(1,3-benzodioxol-4-yl)ethyl]-3-carboxy-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]acetyl]-butylamino]butyl-trimethylazanium;tris((2S,3R,4S)-4-(4-methoxyphenyl)-1,2-dimethylpyrrolidine-3-carboxylic acid) has a molecular weight of 1388.73 g/mol, XLogP of 9.81, 25 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[(2S,3R,4S)-2-[2-(1,3-benzodioxol-4-yl)ethyl]-3-carboxy-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]acetyl]-butylamino]butyl-trimethylazanium;tris((2S,3R,4S)-4-(4-methoxyphenyl)-1,2-dimethylpyrrolidine-3-carboxylic acid) is sourced from PubChem (CID 159871578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).