bis((2S,3R,4S)-1-[2-(butylamino)-2-oxoethyl]-4-(4-methoxyphenyl)-2-[3-(2-methoxyphenyl)propyl]pyrrolidine-3-carboxylic acid);4-[butyl-[2-[(2S,3R,4S)-3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[3-(2-methoxyphenyl)propyl]pyrrolidin-1-yl]acetyl]amino]butyl-trimethylazanium;(2S,3R,4S)-1-[2-[butyl(ethyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[3-(2-methoxyphenyl)propyl]pyrrolidine-3-carboxylic acid

C123H172N9O20+ — CID 157207071

About bis((2S,3R,4S)-1-[2-(butylamino)-2-oxoethyl]-4-(4-methoxyphenyl)-2-[3-(2-methoxyphenyl)propyl]pyrrolidine-3-carboxylic acid);4-[butyl-[2-[(2S,3R,4S)-3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[3-(2-methoxyphenyl)propyl]pyrrolidin-1-yl]acetyl]amino]butyl-trimethylazanium;(2S,3R,4S)-1-[2-[butyl(ethyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[3-(2-methoxyphenyl)propyl]pyrrolidine-3-carboxylic acid

bis((2S,3R,4S)-1-[2-(butylamino)-2-oxoethyl]-4-(4-methoxyphenyl)-2-[3-(2-methoxyphenyl)propyl]pyrrolidine-3-carboxylic acid);4-[butyl-[2-[(2S,3R,4S)-3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[3-(2-methoxyphenyl)propyl]pyrrolidin-1-yl]acetyl]amino]butyl-trimethylazanium;(2S,3R,4S)-1-[2-[butyl(ethyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[3-(2-methoxyphenyl)propyl]pyrrolidine-3-carboxylic acid (PubChem CID 157207071) has the molecular formula C123H172N9O20+ and a molecular weight of 2096.77 g/mol. Its IUPAC name is bis((2S,3R,4S)-1-[2-(butylamino)-2-oxoethyl]-4-(4-methoxyphenyl)-2-[3-(2-methoxyphenyl)propyl]pyrrolidine-3-carboxylic acid);4-[butyl-[2-[(2S,3R,4S)-3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[3-(2-methoxyphenyl)propyl]pyrrolidin-1-yl]acetyl]amino]butyl-trimethylazanium;(2S,3R,4S)-1-[2-[butyl(ethyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[3-(2-methoxyphenyl)propyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: bis((2S,3R,4S)-1-[2-(butylamino)-2-oxoethyl]-4-(4-methoxyphenyl)-2-[3-(2-methoxyphenyl)propyl]pyrrolidine-3-carboxylic acid);4-[butyl-[2-[(2S,3R,4S)-3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[3-(2-methoxyphenyl)propyl]pyrrolidin-1-yl]acetyl]amino]butyl-trimethylazanium;(2S,3R,4S)-1-[2-[butyl(ethyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[3-(2-methoxyphenyl)propyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 157207071
• Molecular Formula: C123H172N9O20+
• Molecular Weight: 2096.77 g/mol
• Exact Mass: 2095.27
• IUPAC Name: bis((2S,3R,4S)-1-[2-(butylamino)-2-oxoethyl]-4-(4-methoxyphenyl)-2-[3-(2-methoxyphenyl)propyl]pyrrolidine-3-carboxylic acid);4-[butyl-[2-[(2S,3R,4S)-3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[3-(2-methoxyphenyl)propyl]pyrrolidin-1-yl]acetyl]amino]butyl-trimethylazanium;(2S,3R,4S)-1-[2-[butyl(ethyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[3-(2-methoxyphenyl)propyl]pyrrolidine-3-carboxylic acid
• SMILES: CCCCN(CC)C(=O)CN1C[C@H](c2ccc3c(c2)CCO3)[C@@H](C(=O)O)[C@@H]1CCCc1ccccc1OC.CCCCN(CCCC[N+](C)(C)C)C(=O)CN1C[C@H](c2ccc3c(c2)CCO3)[C@@H](C(=O)O)[C@@H]1CCCc1ccccc1OC.CCCCNC(=O)CN1C[C@H](c2ccc(OC)cc2)[C@@H](C(=O)O)[C@@H]1CCCc1ccccc1OC.CCCCNC(=O)CN1C[C@H](c2ccc(OC)cc2)[C@@H](C(=O)O)[C@@H]1CCCc1ccccc1OC
• InChI: InChI=1S/C36H53N3O5.C31H42N2O5.2C28H38N2O5/c1-6-7-20-37(21-10-11-22-39(2,3)4)34(40)26-38-25-30(28-17-18-33-29(24-28)19-23-44-33)35(36(41)42)31(38)15-12-14-27-13-8-9-16-32(27)43-5;1-4-6-17-32(5-2)29(34)21-33-20-25(23-14-15-28-24(19-23)16-18-38-28)30(31(35)36)26(33)12-9-11-22-10-7-8-13-27(22)37-3;2*1-4-5-17-29-26(31)19-30-18-23(20-13-15-22(34-2)16-14-20)27(28(32)33)24(30)11-8-10-21-9-6-7-12-25(21)35-3/h8-9,13,16-18,24,30-31,35H,6-7,10-12,14-15,19-23,25-26H2,1-5H3;7-8,10,13-15,19,25-26,30H,4-6,9,11-12,16-18,20-21H2,1-3H3,(H,35,36);2*6-7,9,12-16,23-24,27H,4-5,8,10-11,17-19H2,1-3H3,(H,29,31)(H,32,33)/p+1/t30-,31+,35-;25-,26+,30-;2*23-,24+,27-/m1111/s1
• InChIKey: ARMBMQVKHPEKIQ-CITAFZFWSA-O
• XLogP: 18.23
• TPSA: 334.82 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 56
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2096.77
LogP ≤ 5	18.23
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

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 bis((2S,3R,4S)-1-[2-(butylamino)-2-oxoethyl]-4-(4-methoxyphenyl)-2-[3-(2-methoxyphenyl)propyl]pyrrolidine-3-carboxylic acid);4-[butyl-[2-[(2S,3R,4S)-3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[3-(2-methoxyphenyl)propyl]pyrrolidin-1-yl]acetyl]amino]butyl-trimethylazanium;(2S,3R,4S)-1-[2-[butyl(ethyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[3-(2-methoxyphenyl)propyl]pyrrolidine-3-carboxylic acid?

The IUPAC name of bis((2S,3R,4S)-1-[2-(butylamino)-2-oxoethyl]-4-(4-methoxyphenyl)-2-[3-(2-methoxyphenyl)propyl]pyrrolidine-3-carboxylic acid);4-[butyl-[2-[(2S,3R,4S)-3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[3-(2-methoxyphenyl)propyl]pyrrolidin-1-yl]acetyl]amino]butyl-trimethylazanium;(2S,3R,4S)-1-[2-[butyl(ethyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[3-(2-methoxyphenyl)propyl]pyrrolidine-3-carboxylic acid (CID 157207071) is bis((2S,3R,4S)-1-[2-(butylamino)-2-oxoethyl]-4-(4-methoxyphenyl)-2-[3-(2-methoxyphenyl)propyl]pyrrolidine-3-carboxylic acid);4-[butyl-[2-[(2S,3R,4S)-3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[3-(2-methoxyphenyl)propyl]pyrrolidin-1-yl]acetyl]amino]butyl-trimethylazanium;(2S,3R,4S)-1-[2-[butyl(ethyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[3-(2-methoxyphenyl)propyl]pyrrolidine-3-carboxylic acid.

What is the SMILES notation for bis((2S,3R,4S)-1-[2-(butylamino)-2-oxoethyl]-4-(4-methoxyphenyl)-2-[3-(2-methoxyphenyl)propyl]pyrrolidine-3-carboxylic acid);4-[butyl-[2-[(2S,3R,4S)-3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[3-(2-methoxyphenyl)propyl]pyrrolidin-1-yl]acetyl]amino]butyl-trimethylazanium;(2S,3R,4S)-1-[2-[butyl(ethyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[3-(2-methoxyphenyl)propyl]pyrrolidine-3-carboxylic acid?

The canonical SMILES for bis((2S,3R,4S)-1-[2-(butylamino)-2-oxoethyl]-4-(4-methoxyphenyl)-2-[3-(2-methoxyphenyl)propyl]pyrrolidine-3-carboxylic acid);4-[butyl-[2-[(2S,3R,4S)-3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[3-(2-methoxyphenyl)propyl]pyrrolidin-1-yl]acetyl]amino]butyl-trimethylazanium;(2S,3R,4S)-1-[2-[butyl(ethyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[3-(2-methoxyphenyl)propyl]pyrrolidine-3-carboxylic acid is CCCCN(CC)C(=O)CN1C[C@H](c2ccc3c(c2)CCO3)[C@@H](C(=O)O)[C@@H]1CCCc1ccccc1OC.CCCCN(CCCC[N+](C)(C)C)C(=O)CN1C[C@H](c2ccc3c(c2)CCO3)[C@@H](C(=O)O)[C@@H]1CCCc1ccccc1OC.CCCCNC(=O)CN1C[C@H](c2ccc(OC)cc2)[C@@H](C(=O)O)[C@@H]1CCCc1ccccc1OC.CCCCNC(=O)CN1C[C@H](c2ccc(OC)cc2)[C@@H](C(=O)O)[C@@H]1CCCc1ccccc1OC.

What is the InChIKey of bis((2S,3R,4S)-1-[2-(butylamino)-2-oxoethyl]-4-(4-methoxyphenyl)-2-[3-(2-methoxyphenyl)propyl]pyrrolidine-3-carboxylic acid);4-[butyl-[2-[(2S,3R,4S)-3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[3-(2-methoxyphenyl)propyl]pyrrolidin-1-yl]acetyl]amino]butyl-trimethylazanium;(2S,3R,4S)-1-[2-[butyl(ethyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[3-(2-methoxyphenyl)propyl]pyrrolidine-3-carboxylic acid?

The InChIKey is ARMBMQVKHPEKIQ-CITAFZFWSA-O. The full InChI is InChI=1S/C36H53N3O5.C31H42N2O5.2C28H38N2O5/c1-6-7-20-37(21-10-11-22-39(2,3)4)34(40)26-38-25-30(28-17-18-33-29(24-28)19-23-44-33)35(36(41)42)31(38)15-12-14-27-13-8-9-16-32(27)43-5;1-4-6-17-32(5-2)29(34)21-33-20-25(23-14-15-28-24(19-23)16-18-38-28)30(31(35)36)26(33)12-9-11-22-10-7-8-13-27(22)37-3;2*1-4-5-17-29-26(31)19-30-18-23(20-13-15-22(34-2)16-14-20)27(28(32)33)24(30)11-8-10-21-9-6-7-12-25(21)35-3/h8-9,13,16-18,24,30-31,35H,6-7,10-12,14-15,19-23,25-26H2,1-5H3;7-8,10,13-15,19,25-26,30H,4-6,9,11-12,16-18,20-21H2,1-3H3,(H,35,36);2*6-7,9,12-16,23-24,27H,4-5,8,10-11,17-19H2,1-3H3,(H,29,31)(H,32,33)/p+1/t30-,31+,35-;25-,26+,30-;2*23-,24+,27-/m1111/s1.

What are the key properties of bis((2S,3R,4S)-1-[2-(butylamino)-2-oxoethyl]-4-(4-methoxyphenyl)-2-[3-(2-methoxyphenyl)propyl]pyrrolidine-3-carboxylic acid);4-[butyl-[2-[(2S,3R,4S)-3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[3-(2-methoxyphenyl)propyl]pyrrolidin-1-yl]acetyl]amino]butyl-trimethylazanium;(2S,3R,4S)-1-[2-[butyl(ethyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[3-(2-methoxyphenyl)propyl]pyrrolidine-3-carboxylic acid?

bis((2S,3R,4S)-1-[2-(butylamino)-2-oxoethyl]-4-(4-methoxyphenyl)-2-[3-(2-methoxyphenyl)propyl]pyrrolidine-3-carboxylic acid);4-[butyl-[2-[(2S,3R,4S)-3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[3-(2-methoxyphenyl)propyl]pyrrolidin-1-yl]acetyl]amino]butyl-trimethylazanium;(2S,3R,4S)-1-[2-[butyl(ethyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[3-(2-methoxyphenyl)propyl]pyrrolidine-3-carboxylic acid has a molecular weight of 2096.77 g/mol, XLogP of 18.23, 56 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for bis((2S,3R,4S)-1-[2-(butylamino)-2-oxoethyl]-4-(4-methoxyphenyl)-2-[3-(2-methoxyphenyl)propyl]pyrrolidine-3-carboxylic acid);4-[butyl-[2-[(2S,3R,4S)-3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[3-(2-methoxyphenyl)propyl]pyrrolidin-1-yl]acetyl]amino]butyl-trimethylazanium;(2S,3R,4S)-1-[2-[butyl(ethyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[3-(2-methoxyphenyl)propyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 157207071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).