(2S,3R,4S)-1-[2-[3-aminopropyl(butyl)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);(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

C119H163N9O20 — CID 158891235

About (2S,3R,4S)-1-[2-[3-aminopropyl(butyl)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);(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

(2S,3R,4S)-1-[2-[3-aminopropyl(butyl)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);(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 158891235) has the molecular formula C119H163N9O20 and a molecular weight of 2039.66 g/mol. Its IUPAC name is (2S,3R,4S)-1-[2-[3-aminopropyl(butyl)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);(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: (2S,3R,4S)-1-[2-[3-aminopropyl(butyl)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);(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: 158891235
• Molecular Formula: C119H163N9O20
• Molecular Weight: 2039.66 g/mol
• Exact Mass: 2038.20
• IUPAC Name: (2S,3R,4S)-1-[2-[3-aminopropyl(butyl)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);(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(CCCN)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/C32H45N3O5.C31H42N2O5.2C28H38N2O5/c1-3-4-17-34(18-8-16-33)30(36)22-35-21-26(24-13-14-29-25(20-24)15-19-40-29)31(32(37)38)27(35)11-7-10-23-9-5-6-12-28(23)39-2;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/h5-6,9,12-14,20,26-27,31H,3-4,7-8,10-11,15-19,21-22,33H2,1-2H3,(H,37,38);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)/t26-,27+,31-;25-,26+,30-;2*23-,24+,27-/m1111/s1
• InChIKey: JEGLSVUFIZHIPS-XEQYTUNQSA-N
• XLogP: 17.09
• TPSA: 360.84 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 21
• Rotatable Bonds: 54
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2039.66
LogP ≤ 5	17.09
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-1-[2-[3-aminopropyl(butyl)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);(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 (2S,3R,4S)-1-[2-[3-aminopropyl(butyl)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);(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 158891235) is (2S,3R,4S)-1-[2-[3-aminopropyl(butyl)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);(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 (2S,3R,4S)-1-[2-[3-aminopropyl(butyl)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);(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 (2S,3R,4S)-1-[2-[3-aminopropyl(butyl)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);(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(CCCN)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 (2S,3R,4S)-1-[2-[3-aminopropyl(butyl)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);(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 JEGLSVUFIZHIPS-XEQYTUNQSA-N. The full InChI is InChI=1S/C32H45N3O5.C31H42N2O5.2C28H38N2O5/c1-3-4-17-34(18-8-16-33)30(36)22-35-21-26(24-13-14-29-25(20-24)15-19-40-29)31(32(37)38)27(35)11-7-10-23-9-5-6-12-28(23)39-2;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/h5-6,9,12-14,20,26-27,31H,3-4,7-8,10-11,15-19,21-22,33H2,1-2H3,(H,37,38);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)/t26-,27+,31-;25-,26+,30-;2*23-,24+,27-/m1111/s1.

What are the key properties of (2S,3R,4S)-1-[2-[3-aminopropyl(butyl)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);(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?

(2S,3R,4S)-1-[2-[3-aminopropyl(butyl)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);(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 2039.66 g/mol, XLogP of 17.09, 54 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S)-1-[2-[3-aminopropyl(butyl)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);(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 158891235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).