(2S,3R,4S)-1-[2-[4-aminobutyl(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

C120H165N9O20 — CID 157115199

IUPAC(2S,3R,4S)-1-[2-[4-aminobutyl(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
SMILESCCCCN(CC)C(=O)CN1C[C@H](c2ccc3c(c2)CCO3)[C@@H](C(=O)O)[C@@H]1CCCc1ccccc1OC.CCCCN(CCCCN)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
InChIInChI=1S/C33H47N3O5.C31H42N2O5.2C28H38N2O5/c1-3-4-18-35(19-8-7-17-34)31(37)23-36-22-27(25-14-15-30-26(21-25)16-20-41-30)32(33(38)39)28(36)12-9-11-24-10-5-6-13-29(24)40-2;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/h5-6,10,13-15,21,27-28,32H,3-4,7-9,11-12,16-20,22-23,34H2,1-2H3,(H,38,39);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)/t27-,28+,32-;25-,26+,30-;2*23-,24+,27-/m1111/s1
InChIKeyAHHXFSAEDVDYID-OMUOONFQSA-N
MW2053.68 g/mol
LogP17.48
Rot. Bonds55

About (2S,3R,4S)-1-[2-[4-aminobutyl(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-[4-aminobutyl(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 157115199) has the molecular formula C120H165N9O20 and a molecular weight of 2053.68 g/mol. Its IUPAC name is (2S,3R,4S)-1-[2-[4-aminobutyl(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-[4-aminobutyl(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 CID157115199
Molecular FormulaC120H165N9O20
Molecular Weight2053.68 g/mol
Exact Mass2052.22
IUPAC Name(2S,3R,4S)-1-[2-[4-aminobutyl(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
SMILESCCCCN(CC)C(=O)CN1C[C@H](c2ccc3c(c2)CCO3)[C@@H](C(=O)O)[C@@H]1CCCc1ccccc1OC.CCCCN(CCCCN)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
InChIInChI=1S/C33H47N3O5.C31H42N2O5.2C28H38N2O5/c1-3-4-18-35(19-8-7-17-34)31(37)23-36-22-27(25-14-15-30-26(21-25)16-20-41-30)32(33(38)39)28(36)12-9-11-24-10-5-6-13-29(24)40-2;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/h5-6,10,13-15,21,27-28,32H,3-4,7-9,11-12,16-20,22-23,34H2,1-2H3,(H,38,39);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)/t27-,28+,32-;25-,26+,30-;2*23-,24+,27-/m1111/s1
InChIKeyAHHXFSAEDVDYID-OMUOONFQSA-N
XLogP17.48
TPSA360.84 Ų
H-Bond Donors7
H-Bond Acceptors21
Rotatable Bonds55
Heavy Atoms149
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002053.68
LogP ≤ 517.48
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze (2S,3R,4S)-1-[2-[4-aminobutyl(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-1-[2-[4-aminobutyl(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-[4-aminobutyl(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 157115199) is (2S,3R,4S)-1-[2-[4-aminobutyl(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-[4-aminobutyl(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-[4-aminobutyl(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(CCCCN)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-[4-aminobutyl(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 AHHXFSAEDVDYID-OMUOONFQSA-N. The full InChI is InChI=1S/C33H47N3O5.C31H42N2O5.2C28H38N2O5/c1-3-4-18-35(19-8-7-17-34)31(37)23-36-22-27(25-14-15-30-26(21-25)16-20-41-30)32(33(38)39)28(36)12-9-11-24-10-5-6-13-29(24)40-2;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/h5-6,10,13-15,21,27-28,32H,3-4,7-9,11-12,16-20,22-23,34H2,1-2H3,(H,38,39);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)/t27-,28+,32-;25-,26+,30-;2*23-,24+,27-/m1111/s1.
What are the key properties of (2S,3R,4S)-1-[2-[4-aminobutyl(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-[4-aminobutyl(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 2053.68 g/mol, XLogP of 17.48, 55 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-[4-aminobutyl(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 157115199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).