anisole;[3-[butyl-[2-[(2S,3R,4S)-3-carboxy-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(2-methoxyphenoxy)ethyl]pyrrolidin-1-yl]acetyl]amino]phenyl]methyl-trimethylazanium;tris((2S,3R,4S)-2-ethyl-4-(4-methoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid)

C104H137N6O20+ — CID 162205097

IUPACanisole;[3-[butyl-[2-[(2S,3R,4S)-3-carboxy-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(2-methoxyphenoxy)ethyl]pyrrolidin-1-yl]acetyl]amino]phenyl]methyl-trimethylazanium;tris((2S,3R,4S)-2-ethyl-4-(4-methoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid)
SMILESCCCCN(C(=O)CN1C[C@H](c2cc(OC)c3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCOc1ccccc1OC)c1cccc(C[N+](C)(C)C)c1.CC[C@H]1[C@H](C(=O)O)[C@@H](c2ccc(OC)cc2)CN1C.CC[C@H]1[C@H](C(=O)O)[C@@H](c2ccc(OC)cc2)CN1C.CC[C@H]1[C@H](C(=O)O)[C@@H](c2ccc(OC)cc2)CN1C.COc1ccccc1.COc1ccccc1.COc1ccccc1
InChIInChI=1S/C38H49N3O8.3C15H21NO3.3C7H8O/c1-7-8-17-40(28-13-11-12-26(19-28)24-41(2,3)4)35(42)23-39-22-29(27-20-33(46-6)37-34(21-27)48-25-49-37)36(38(43)44)30(39)16-18-47-32-15-10-9-14-31(32)45-5;3*1-4-13-14(15(17)18)12(9-16(13)2)10-5-7-11(19-3)8-6-10;3*1-8-7-5-3-2-4-6-7/h9-15,19-21,29-30,36H,7-8,16-18,22-25H2,1-6H3;3*5-8,12-14H,4,9H2,1-3H3,(H,17,18);3*2-6H,1H3/p+1/t29-,30+,36-;3*12-,13+,14-;;;/m1111.../s1
InChIKeyZSBVXLYFQJEHHR-MGXBTJNPSA-O
MW1791.26 g/mol
LogP17.11
Rot. Bonds31

About anisole;[3-[butyl-[2-[(2S,3R,4S)-3-carboxy-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(2-methoxyphenoxy)ethyl]pyrrolidin-1-yl]acetyl]amino]phenyl]methyl-trimethylazanium;tris((2S,3R,4S)-2-ethyl-4-(4-methoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid)

anisole;[3-[butyl-[2-[(2S,3R,4S)-3-carboxy-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(2-methoxyphenoxy)ethyl]pyrrolidin-1-yl]acetyl]amino]phenyl]methyl-trimethylazanium;tris((2S,3R,4S)-2-ethyl-4-(4-methoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid) (PubChem CID 162205097) has the molecular formula C104H137N6O20+ and a molecular weight of 1791.26 g/mol. Its IUPAC name is anisole;[3-[butyl-[2-[(2S,3R,4S)-3-carboxy-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(2-methoxyphenoxy)ethyl]pyrrolidin-1-yl]acetyl]amino]phenyl]methyl-trimethylazanium;tris((2S,3R,4S)-2-ethyl-4-(4-methoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid).

Molecular Properties

Compound Nameanisole;[3-[butyl-[2-[(2S,3R,4S)-3-carboxy-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(2-methoxyphenoxy)ethyl]pyrrolidin-1-yl]acetyl]amino]phenyl]methyl-trimethylazanium;tris((2S,3R,4S)-2-ethyl-4-(4-methoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid)
PubChem CID162205097
Molecular FormulaC104H137N6O20+
Molecular Weight1791.26 g/mol
Exact Mass1789.99
IUPAC Nameanisole;[3-[butyl-[2-[(2S,3R,4S)-3-carboxy-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(2-methoxyphenoxy)ethyl]pyrrolidin-1-yl]acetyl]amino]phenyl]methyl-trimethylazanium;tris((2S,3R,4S)-2-ethyl-4-(4-methoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid)
SMILESCCCCN(C(=O)CN1C[C@H](c2cc(OC)c3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCOc1ccccc1OC)c1cccc(C[N+](C)(C)C)c1.CC[C@H]1[C@H](C(=O)O)[C@@H](c2ccc(OC)cc2)CN1C.CC[C@H]1[C@H](C(=O)O)[C@@H](c2ccc(OC)cc2)CN1C.CC[C@H]1[C@H](C(=O)O)[C@@H](c2ccc(OC)cc2)CN1C.COc1ccccc1.COc1ccccc1.COc1ccccc1
InChIInChI=1S/C38H49N3O8.3C15H21NO3.3C7H8O/c1-7-8-17-40(28-13-11-12-26(19-28)24-41(2,3)4)35(42)23-39-22-29(27-20-33(46-6)37-34(21-27)48-25-49-37)36(38(43)44)30(39)16-18-47-32-15-10-9-14-31(32)45-5;3*1-4-13-14(15(17)18)12(9-16(13)2)10-5-7-11(19-3)8-6-10;3*1-8-7-5-3-2-4-6-7/h9-15,19-21,29-30,36H,7-8,16-18,22-25H2,1-6H3;3*5-8,12-14H,4,9H2,1-3H3,(H,17,18);3*2-6H,1H3/p+1/t29-,30+,36-;3*12-,13+,14-;;;/m1111.../s1
InChIKeyZSBVXLYFQJEHHR-MGXBTJNPSA-O
XLogP17.11
TPSA284.00 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds31
Heavy Atoms130
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001791.26
LogP ≤ 517.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze anisole;[3-[butyl-[2-[(2S,3R,4S)-3-carboxy-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(2-methoxyphenoxy)ethyl]pyrrolidin-1-yl]acetyl]amino]phenyl]methyl-trimethylazanium;tris((2S,3R,4S)-2-ethyl-4-(4-methoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid) with MolForge

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Related Compounds

[3-[[2-[(2S,4S)-4-(1,3-benzodioxol-5-yl)-3-carboxy-2-[2-(2-methoxyphenoxy)ethyl]pyrrolidin-1-yl]acetyl]-butylamino]phenyl]methyl-trimethylazanium
CID 54080325
(2S,4S)-1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(2-methoxyphenoxy)ethyl]pyrrolidine-3-carboxylic acid
CID 54027799
[3-[[2-[(2S,4S)-2-[2-[acetyl(ethyl)amino]ethyl]-3-carboxy-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]acetyl]-butylamino]phenyl]methyl-trimethylazanium
CID 54136703
[3-[[2-[4-(1,3-benzodioxol-5-yl)-3-carboxy-2-[(2-methoxyphenoxy)methyl]pyrrolidin-1-yl]acetyl]-butylamino]phenyl]methyl-trimethylazanium
CID 20869923
[3-[butyl-[2-[(2S,4S)-3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(2-methoxyphenoxy)ethyl]pyrrolidin-1-yl]acetyl]amino]phenyl]methyl-trimethylazanium
CID 54045105
[3-[butyl-[2-[(2S,3R,4S)-3-carboxy-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-(2-methylpentyl)pyrrolidin-1-yl]acetyl]amino]phenyl]methyl-trimethylazanium
CID 58847741
[3-[butyl-[2-[(2S,4S)-3-carboxy-2-(2,2-dimethylpentyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]acetyl]amino]phenyl]methyl-trimethylazanium
CID 54493334
(2S,3R,4S)-1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-2-[2-(1,3-benzodioxol-4-yl)ethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid;tris((2S,3R,4S)-4-(4-methoxyphenyl)-1,2-dimethylpyrrolidine-3-carboxylic acid)
CID 161355634
[3-[butyl-[2-[(2S,3R,4S)-3-carboxy-2-[(E)-2,2-dimethylpent-3-enyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]acetyl]amino]phenyl]methyl-trimethylazanium
CID 58849115
(2S,4S)-2-[2-[acetyl(methyl)amino]ethyl]-1-[2-(N-butyl-3-ethylanilino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid
CID 54455010
[3-[butyl-[2-[(2R,3R,4S)-3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[(2-methoxyphenoxy)methyl]pyrrolidin-1-yl]acetyl]amino]phenyl]methyl-trimethylazanium
CID 58848029
(2S,3R,4S)-1-[2-[3-aminopropyl(butyl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(2-methoxyphenoxy)ethyl]pyrrolidine-3-carboxylic acid
CID 58847973

Frequently Asked Questions

What is the IUPAC name of anisole;[3-[butyl-[2-[(2S,3R,4S)-3-carboxy-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(2-methoxyphenoxy)ethyl]pyrrolidin-1-yl]acetyl]amino]phenyl]methyl-trimethylazanium;tris((2S,3R,4S)-2-ethyl-4-(4-methoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid)?
The IUPAC name of anisole;[3-[butyl-[2-[(2S,3R,4S)-3-carboxy-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(2-methoxyphenoxy)ethyl]pyrrolidin-1-yl]acetyl]amino]phenyl]methyl-trimethylazanium;tris((2S,3R,4S)-2-ethyl-4-(4-methoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid) (CID 162205097) is anisole;[3-[butyl-[2-[(2S,3R,4S)-3-carboxy-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(2-methoxyphenoxy)ethyl]pyrrolidin-1-yl]acetyl]amino]phenyl]methyl-trimethylazanium;tris((2S,3R,4S)-2-ethyl-4-(4-methoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid).
What is the SMILES notation for anisole;[3-[butyl-[2-[(2S,3R,4S)-3-carboxy-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(2-methoxyphenoxy)ethyl]pyrrolidin-1-yl]acetyl]amino]phenyl]methyl-trimethylazanium;tris((2S,3R,4S)-2-ethyl-4-(4-methoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid)?
The canonical SMILES for anisole;[3-[butyl-[2-[(2S,3R,4S)-3-carboxy-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(2-methoxyphenoxy)ethyl]pyrrolidin-1-yl]acetyl]amino]phenyl]methyl-trimethylazanium;tris((2S,3R,4S)-2-ethyl-4-(4-methoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid) is CCCCN(C(=O)CN1C[C@H](c2cc(OC)c3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCOc1ccccc1OC)c1cccc(C[N+](C)(C)C)c1.CC[C@H]1[C@H](C(=O)O)[C@@H](c2ccc(OC)cc2)CN1C.CC[C@H]1[C@H](C(=O)O)[C@@H](c2ccc(OC)cc2)CN1C.CC[C@H]1[C@H](C(=O)O)[C@@H](c2ccc(OC)cc2)CN1C.COc1ccccc1.COc1ccccc1.COc1ccccc1.
What is the InChIKey of anisole;[3-[butyl-[2-[(2S,3R,4S)-3-carboxy-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(2-methoxyphenoxy)ethyl]pyrrolidin-1-yl]acetyl]amino]phenyl]methyl-trimethylazanium;tris((2S,3R,4S)-2-ethyl-4-(4-methoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid)?
The InChIKey is ZSBVXLYFQJEHHR-MGXBTJNPSA-O. The full InChI is InChI=1S/C38H49N3O8.3C15H21NO3.3C7H8O/c1-7-8-17-40(28-13-11-12-26(19-28)24-41(2,3)4)35(42)23-39-22-29(27-20-33(46-6)37-34(21-27)48-25-49-37)36(38(43)44)30(39)16-18-47-32-15-10-9-14-31(32)45-5;3*1-4-13-14(15(17)18)12(9-16(13)2)10-5-7-11(19-3)8-6-10;3*1-8-7-5-3-2-4-6-7/h9-15,19-21,29-30,36H,7-8,16-18,22-25H2,1-6H3;3*5-8,12-14H,4,9H2,1-3H3,(H,17,18);3*2-6H,1H3/p+1/t29-,30+,36-;3*12-,13+,14-;;;/m1111.../s1.
What are the key properties of anisole;[3-[butyl-[2-[(2S,3R,4S)-3-carboxy-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(2-methoxyphenoxy)ethyl]pyrrolidin-1-yl]acetyl]amino]phenyl]methyl-trimethylazanium;tris((2S,3R,4S)-2-ethyl-4-(4-methoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid)?
anisole;[3-[butyl-[2-[(2S,3R,4S)-3-carboxy-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(2-methoxyphenoxy)ethyl]pyrrolidin-1-yl]acetyl]amino]phenyl]methyl-trimethylazanium;tris((2S,3R,4S)-2-ethyl-4-(4-methoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid) has a molecular weight of 1791.26 g/mol, XLogP of 17.11, 31 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for anisole;[3-[butyl-[2-[(2S,3R,4S)-3-carboxy-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(2-methoxyphenoxy)ethyl]pyrrolidin-1-yl]acetyl]amino]phenyl]methyl-trimethylazanium;tris((2S,3R,4S)-2-ethyl-4-(4-methoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid) is sourced from PubChem (CID 162205097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).