anisole;(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(butylamino)-2-oxoethyl]-2-[2-(2-methoxyphenoxy)ethyl]pyrrolidine-3-carboxylic acid;(2S,3R,4S)-1-[2-(butylamino)-2-oxoethyl]-2-ethyl-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid;(2S,3R,4S)-1-[2-[butyl(methyl)amino]-2-oxoethyl]-2-ethyl-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid;(2S,3R,4S)-1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]-2-ethyl-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid

C114H153N9O22 — CID 159908933

About anisole;(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(butylamino)-2-oxoethyl]-2-[2-(2-methoxyphenoxy)ethyl]pyrrolidine-3-carboxylic acid;(2S,3R,4S)-1-[2-(butylamino)-2-oxoethyl]-2-ethyl-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid;(2S,3R,4S)-1-[2-[butyl(methyl)amino]-2-oxoethyl]-2-ethyl-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid;(2S,3R,4S)-1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]-2-ethyl-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid

anisole;(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(butylamino)-2-oxoethyl]-2-[2-(2-methoxyphenoxy)ethyl]pyrrolidine-3-carboxylic acid;(2S,3R,4S)-1-[2-(butylamino)-2-oxoethyl]-2-ethyl-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid;(2S,3R,4S)-1-[2-[butyl(methyl)amino]-2-oxoethyl]-2-ethyl-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid;(2S,3R,4S)-1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]-2-ethyl-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid (PubChem CID 159908933) has the molecular formula C114H153N9O22 and a molecular weight of 2001.52 g/mol. Its IUPAC name is anisole;(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(butylamino)-2-oxoethyl]-2-[2-(2-methoxyphenoxy)ethyl]pyrrolidine-3-carboxylic acid;(2S,3R,4S)-1-[2-(butylamino)-2-oxoethyl]-2-ethyl-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid;(2S,3R,4S)-1-[2-[butyl(methyl)amino]-2-oxoethyl]-2-ethyl-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid;(2S,3R,4S)-1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]-2-ethyl-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: anisole;(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(butylamino)-2-oxoethyl]-2-[2-(2-methoxyphenoxy)ethyl]pyrrolidine-3-carboxylic acid;(2S,3R,4S)-1-[2-(butylamino)-2-oxoethyl]-2-ethyl-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid;(2S,3R,4S)-1-[2-[butyl(methyl)amino]-2-oxoethyl]-2-ethyl-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid;(2S,3R,4S)-1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]-2-ethyl-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
• PubChem CID: 159908933
• Molecular Formula: C114H153N9O22
• Molecular Weight: 2001.52 g/mol
• Exact Mass: 2000.11
• IUPAC Name: anisole;(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(butylamino)-2-oxoethyl]-2-[2-(2-methoxyphenoxy)ethyl]pyrrolidine-3-carboxylic acid;(2S,3R,4S)-1-[2-(butylamino)-2-oxoethyl]-2-ethyl-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid;(2S,3R,4S)-1-[2-[butyl(methyl)amino]-2-oxoethyl]-2-ethyl-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid;(2S,3R,4S)-1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]-2-ethyl-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
• SMILES: CCCCN(C(=O)CN1C[C@H](c2ccc(OC)cc2)[C@@H](C(=O)O)[C@@H]1CC)c1cccnc1.CCCCN(C)C(=O)CN1C[C@H](c2ccc(OC)cc2)[C@@H](C(=O)O)[C@@H]1CC.CCCCNC(=O)CN1C[C@H](c2ccc(OC)cc2)[C@@H](C(=O)O)[C@@H]1CC.CCCCNC(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCOc1ccccc1OC.COc1ccccc1.COc1ccccc1.COc1ccccc1
• InChI: InChI=1S/C27H34N2O7.C25H33N3O4.C21H32N2O4.C20H30N2O4.3C7H8O/c1-3-4-12-28-25(30)16-29-15-19(18-9-10-23-24(14-18)36-17-35-23)26(27(31)32)20(29)11-13-34-22-8-6-5-7-21(22)33-2;1-4-6-14-28(19-8-7-13-26-15-19)23(29)17-27-16-21(24(25(30)31)22(27)5-2)18-9-11-20(32-3)12-10-18;1-5-7-12-22(3)19(24)14-23-13-17(20(21(25)26)18(23)6-2)15-8-10-16(27-4)11-9-15;1-4-6-11-21-18(23)13-22-12-16(19(20(24)25)17(22)5-2)14-7-9-15(26-3)10-8-14;3*1-8-7-5-3-2-4-6-7/h5-10,14,19-20,26H,3-4,11-13,15-17H2,1-2H3,(H,28,30)(H,31,32);7-13,15,21-22,24H,4-6,14,16-17H2,1-3H3,(H,30,31);8-11,17-18,20H,5-7,12-14H2,1-4H3,(H,25,26);7-10,16-17,19H,4-6,11-13H2,1-3H3,(H,21,23)(H,24,25);3*2-6H,1H3/t19-,20+,26-;21-,22+,24-;17-,18+,20-;16-,17+,19-;;;/m1111.../s1
• InChIKey: NWXVKNQVASGWKT-BWQFZCBYSA-N
• XLogP: 17.49
• TPSA: 366.17 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 23
• Rotatable Bonds: 43
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2001.52
LogP ≤ 5	17.49
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of anisole;(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(butylamino)-2-oxoethyl]-2-[2-(2-methoxyphenoxy)ethyl]pyrrolidine-3-carboxylic acid;(2S,3R,4S)-1-[2-(butylamino)-2-oxoethyl]-2-ethyl-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid;(2S,3R,4S)-1-[2-[butyl(methyl)amino]-2-oxoethyl]-2-ethyl-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid;(2S,3R,4S)-1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]-2-ethyl-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid?

The IUPAC name of anisole;(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(butylamino)-2-oxoethyl]-2-[2-(2-methoxyphenoxy)ethyl]pyrrolidine-3-carboxylic acid;(2S,3R,4S)-1-[2-(butylamino)-2-oxoethyl]-2-ethyl-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid;(2S,3R,4S)-1-[2-[butyl(methyl)amino]-2-oxoethyl]-2-ethyl-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid;(2S,3R,4S)-1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]-2-ethyl-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid (CID 159908933) is anisole;(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(butylamino)-2-oxoethyl]-2-[2-(2-methoxyphenoxy)ethyl]pyrrolidine-3-carboxylic acid;(2S,3R,4S)-1-[2-(butylamino)-2-oxoethyl]-2-ethyl-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid;(2S,3R,4S)-1-[2-[butyl(methyl)amino]-2-oxoethyl]-2-ethyl-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid;(2S,3R,4S)-1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]-2-ethyl-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid.

What is the SMILES notation for anisole;(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(butylamino)-2-oxoethyl]-2-[2-(2-methoxyphenoxy)ethyl]pyrrolidine-3-carboxylic acid;(2S,3R,4S)-1-[2-(butylamino)-2-oxoethyl]-2-ethyl-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid;(2S,3R,4S)-1-[2-[butyl(methyl)amino]-2-oxoethyl]-2-ethyl-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid;(2S,3R,4S)-1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]-2-ethyl-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid?

The canonical SMILES for anisole;(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(butylamino)-2-oxoethyl]-2-[2-(2-methoxyphenoxy)ethyl]pyrrolidine-3-carboxylic acid;(2S,3R,4S)-1-[2-(butylamino)-2-oxoethyl]-2-ethyl-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid;(2S,3R,4S)-1-[2-[butyl(methyl)amino]-2-oxoethyl]-2-ethyl-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid;(2S,3R,4S)-1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]-2-ethyl-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid is CCCCN(C(=O)CN1C[C@H](c2ccc(OC)cc2)[C@@H](C(=O)O)[C@@H]1CC)c1cccnc1.CCCCN(C)C(=O)CN1C[C@H](c2ccc(OC)cc2)[C@@H](C(=O)O)[C@@H]1CC.CCCCNC(=O)CN1C[C@H](c2ccc(OC)cc2)[C@@H](C(=O)O)[C@@H]1CC.CCCCNC(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCOc1ccccc1OC.COc1ccccc1.COc1ccccc1.COc1ccccc1.

What is the InChIKey of anisole;(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(butylamino)-2-oxoethyl]-2-[2-(2-methoxyphenoxy)ethyl]pyrrolidine-3-carboxylic acid;(2S,3R,4S)-1-[2-(butylamino)-2-oxoethyl]-2-ethyl-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid;(2S,3R,4S)-1-[2-[butyl(methyl)amino]-2-oxoethyl]-2-ethyl-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid;(2S,3R,4S)-1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]-2-ethyl-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid?

The InChIKey is NWXVKNQVASGWKT-BWQFZCBYSA-N. The full InChI is InChI=1S/C27H34N2O7.C25H33N3O4.C21H32N2O4.C20H30N2O4.3C7H8O/c1-3-4-12-28-25(30)16-29-15-19(18-9-10-23-24(14-18)36-17-35-23)26(27(31)32)20(29)11-13-34-22-8-6-5-7-21(22)33-2;1-4-6-14-28(19-8-7-13-26-15-19)23(29)17-27-16-21(24(25(30)31)22(27)5-2)18-9-11-20(32-3)12-10-18;1-5-7-12-22(3)19(24)14-23-13-17(20(21(25)26)18(23)6-2)15-8-10-16(27-4)11-9-15;1-4-6-11-21-18(23)13-22-12-16(19(20(24)25)17(22)5-2)14-7-9-15(26-3)10-8-14;3*1-8-7-5-3-2-4-6-7/h5-10,14,19-20,26H,3-4,11-13,15-17H2,1-2H3,(H,28,30)(H,31,32);7-13,15,21-22,24H,4-6,14,16-17H2,1-3H3,(H,30,31);8-11,17-18,20H,5-7,12-14H2,1-4H3,(H,25,26);7-10,16-17,19H,4-6,11-13H2,1-3H3,(H,21,23)(H,24,25);3*2-6H,1H3/t19-,20+,26-;21-,22+,24-;17-,18+,20-;16-,17+,19-;;;/m1111.../s1.

What are the key properties of anisole;(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(butylamino)-2-oxoethyl]-2-[2-(2-methoxyphenoxy)ethyl]pyrrolidine-3-carboxylic acid;(2S,3R,4S)-1-[2-(butylamino)-2-oxoethyl]-2-ethyl-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid;(2S,3R,4S)-1-[2-[butyl(methyl)amino]-2-oxoethyl]-2-ethyl-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid;(2S,3R,4S)-1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]-2-ethyl-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid?

anisole;(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(butylamino)-2-oxoethyl]-2-[2-(2-methoxyphenoxy)ethyl]pyrrolidine-3-carboxylic acid;(2S,3R,4S)-1-[2-(butylamino)-2-oxoethyl]-2-ethyl-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid;(2S,3R,4S)-1-[2-[butyl(methyl)amino]-2-oxoethyl]-2-ethyl-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid;(2S,3R,4S)-1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]-2-ethyl-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 2001.52 g/mol, XLogP of 17.49, 43 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for anisole;(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(butylamino)-2-oxoethyl]-2-[2-(2-methoxyphenoxy)ethyl]pyrrolidine-3-carboxylic acid;(2S,3R,4S)-1-[2-(butylamino)-2-oxoethyl]-2-ethyl-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid;(2S,3R,4S)-1-[2-[butyl(methyl)amino]-2-oxoethyl]-2-ethyl-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid;(2S,3R,4S)-1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]-2-ethyl-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 159908933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).