ethyl 5-[2-[[4-[amino-[(5-chlorothiophene-2-carbonyl)amino]methyl]anilino]methyl]-1-methylbenzimidazol-5-yl]-5-oxopentanoate;ethyl 5-[2-[[4-[amino-[[(3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoyl]amino]methyl]anilino]methyl]-1-methylbenzimidazol-5-yl]-5-oxopentanoate;ethyl 5-[2-[[4-[amino-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]methyl]anilino]methyl]-1-methylbenzimidazol-5-yl]-5-oxopentanoate

C115H144ClN15O12S — CID 159340733

About ethyl 5-[2-[[4-[amino-[(5-chlorothiophene-2-carbonyl)amino]methyl]anilino]methyl]-1-methylbenzimidazol-5-yl]-5-oxopentanoate;ethyl 5-[2-[[4-[amino-[[(3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoyl]amino]methyl]anilino]methyl]-1-methylbenzimidazol-5-yl]-5-oxopentanoate;ethyl 5-[2-[[4-[amino-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]methyl]anilino]methyl]-1-methylbenzimidazol-5-yl]-5-oxopentanoate

ethyl 5-[2-[[4-[amino-[(5-chlorothiophene-2-carbonyl)amino]methyl]anilino]methyl]-1-methylbenzimidazol-5-yl]-5-oxopentanoate;ethyl 5-[2-[[4-[amino-[[(3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoyl]amino]methyl]anilino]methyl]-1-methylbenzimidazol-5-yl]-5-oxopentanoate;ethyl 5-[2-[[4-[amino-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]methyl]anilino]methyl]-1-methylbenzimidazol-5-yl]-5-oxopentanoate (PubChem CID 159340733) has the molecular formula C115H144ClN15O12S and a molecular weight of 1996.03 g/mol. Its IUPAC name is ethyl 5-[2-[[4-[amino-[(5-chlorothiophene-2-carbonyl)amino]methyl]anilino]methyl]-1-methylbenzimidazol-5-yl]-5-oxopentanoate;ethyl 5-[2-[[4-[amino-[[(3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoyl]amino]methyl]anilino]methyl]-1-methylbenzimidazol-5-yl]-5-oxopentanoate;ethyl 5-[2-[[4-[amino-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]methyl]anilino]methyl]-1-methylbenzimidazol-5-yl]-5-oxopentanoate.

Molecular Properties

• Compound Name: ethyl 5-[2-[[4-[amino-[(5-chlorothiophene-2-carbonyl)amino]methyl]anilino]methyl]-1-methylbenzimidazol-5-yl]-5-oxopentanoate;ethyl 5-[2-[[4-[amino-[[(3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoyl]amino]methyl]anilino]methyl]-1-methylbenzimidazol-5-yl]-5-oxopentanoate;ethyl 5-[2-[[4-[amino-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]methyl]anilino]methyl]-1-methylbenzimidazol-5-yl]-5-oxopentanoate
• PubChem CID: 159340733
• Molecular Formula: C115H144ClN15O12S
• Molecular Weight: 1996.03 g/mol
• Exact Mass: 1994.05
• IUPAC Name: ethyl 5-[2-[[4-[amino-[(5-chlorothiophene-2-carbonyl)amino]methyl]anilino]methyl]-1-methylbenzimidazol-5-yl]-5-oxopentanoate;ethyl 5-[2-[[4-[amino-[[(3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoyl]amino]methyl]anilino]methyl]-1-methylbenzimidazol-5-yl]-5-oxopentanoate;ethyl 5-[2-[[4-[amino-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]methyl]anilino]methyl]-1-methylbenzimidazol-5-yl]-5-oxopentanoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=O)NC(N)c1ccc(NCc2nc3cc(C(=O)CCCC(=O)OCC)ccc3n2C)cc1.CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NC(N)c1ccc(NCc2nc3cc(C(=O)CCCC(=O)OCC)ccc3n2C)cc1.CCOC(=O)CCCC(=O)c1ccc2c(c1)nc(CNc1ccc(C(N)NC(=O)c3ccc(Cl)s3)cc1)n2C
• InChI: InChI=1S/C44H57N5O4.C43H57N5O4.C28H30ClN5O4S/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25-42(51)48-44(45)35-27-30-37(31-28-35)46-34-41-47-38-33-36(29-32-39(38)49(41)3)40(50)24-23-26-43(52)53-5-2;1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-41(50)47-43(44)34-26-29-36(30-27-34)45-33-40-46-37-32-35(28-31-38(37)48(40)3)39(49)23-22-25-42(51)52-5-2;1-3-38-26(36)6-4-5-22(35)18-9-12-21-20(15-18)32-25(34(21)2)16-31-19-10-7-17(8-11-19)27(30)33-28(37)23-13-14-24(29)39-23/h6-7,9-10,12-13,15-16,18-19,21-22,27-33,44,46H,4-5,8,11,14,17,20,23-26,34,45H2,1-3H3,(H,48,51);6-7,9-10,12-13,15-16,18-19,26-32,43,45H,4-5,8,11,14,17,20-25,33,44H2,1-3H3,(H,47,50);7-15,27,31H,3-6,16,30H2,1-2H3,(H,33,37)/b7-6-,10-9-,13-12-,16-15-,19-18-,22-21-;7-6-,10-9-,13-12-,16-15-,19-18-
• InChIKey: LGCJWGYDTVVBMY-ZFXNMNQXSA-N
• XLogP: 23.56
• TPSA: 385.02 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 25
• Rotatable Bonds: 60
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1996.03
LogP ≤ 5	23.56
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-[[4-[amino-[(5-chlorothiophene-2-carbonyl)amino]methyl]anilino]methyl]-1-methylbenzimidazol-5-yl]-5-oxopentanoate;ethyl 5-[2-[[4-[amino-[[(3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoyl]amino]methyl]anilino]methyl]-1-methylbenzimidazol-5-yl]-5-oxopentanoate;ethyl 5-[2-[[4-[amino-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]methyl]anilino]methyl]-1-methylbenzimidazol-5-yl]-5-oxopentanoate?

The IUPAC name of ethyl 5-[2-[[4-[amino-[(5-chlorothiophene-2-carbonyl)amino]methyl]anilino]methyl]-1-methylbenzimidazol-5-yl]-5-oxopentanoate;ethyl 5-[2-[[4-[amino-[[(3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoyl]amino]methyl]anilino]methyl]-1-methylbenzimidazol-5-yl]-5-oxopentanoate;ethyl 5-[2-[[4-[amino-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]methyl]anilino]methyl]-1-methylbenzimidazol-5-yl]-5-oxopentanoate (CID 159340733) is ethyl 5-[2-[[4-[amino-[(5-chlorothiophene-2-carbonyl)amino]methyl]anilino]methyl]-1-methylbenzimidazol-5-yl]-5-oxopentanoate;ethyl 5-[2-[[4-[amino-[[(3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoyl]amino]methyl]anilino]methyl]-1-methylbenzimidazol-5-yl]-5-oxopentanoate;ethyl 5-[2-[[4-[amino-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]methyl]anilino]methyl]-1-methylbenzimidazol-5-yl]-5-oxopentanoate.

What is the SMILES notation for ethyl 5-[2-[[4-[amino-[(5-chlorothiophene-2-carbonyl)amino]methyl]anilino]methyl]-1-methylbenzimidazol-5-yl]-5-oxopentanoate;ethyl 5-[2-[[4-[amino-[[(3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoyl]amino]methyl]anilino]methyl]-1-methylbenzimidazol-5-yl]-5-oxopentanoate;ethyl 5-[2-[[4-[amino-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]methyl]anilino]methyl]-1-methylbenzimidazol-5-yl]-5-oxopentanoate?

The canonical SMILES for ethyl 5-[2-[[4-[amino-[(5-chlorothiophene-2-carbonyl)amino]methyl]anilino]methyl]-1-methylbenzimidazol-5-yl]-5-oxopentanoate;ethyl 5-[2-[[4-[amino-[[(3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoyl]amino]methyl]anilino]methyl]-1-methylbenzimidazol-5-yl]-5-oxopentanoate;ethyl 5-[2-[[4-[amino-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]methyl]anilino]methyl]-1-methylbenzimidazol-5-yl]-5-oxopentanoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=O)NC(N)c1ccc(NCc2nc3cc(C(=O)CCCC(=O)OCC)ccc3n2C)cc1.CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NC(N)c1ccc(NCc2nc3cc(C(=O)CCCC(=O)OCC)ccc3n2C)cc1.CCOC(=O)CCCC(=O)c1ccc2c(c1)nc(CNc1ccc(C(N)NC(=O)c3ccc(Cl)s3)cc1)n2C.

What is the InChIKey of ethyl 5-[2-[[4-[amino-[(5-chlorothiophene-2-carbonyl)amino]methyl]anilino]methyl]-1-methylbenzimidazol-5-yl]-5-oxopentanoate;ethyl 5-[2-[[4-[amino-[[(3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoyl]amino]methyl]anilino]methyl]-1-methylbenzimidazol-5-yl]-5-oxopentanoate;ethyl 5-[2-[[4-[amino-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]methyl]anilino]methyl]-1-methylbenzimidazol-5-yl]-5-oxopentanoate?

The InChIKey is LGCJWGYDTVVBMY-ZFXNMNQXSA-N. The full InChI is InChI=1S/C44H57N5O4.C43H57N5O4.C28H30ClN5O4S/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25-42(51)48-44(45)35-27-30-37(31-28-35)46-34-41-47-38-33-36(29-32-39(38)49(41)3)40(50)24-23-26-43(52)53-5-2;1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-41(50)47-43(44)34-26-29-36(30-27-34)45-33-40-46-37-32-35(28-31-38(37)48(40)3)39(49)23-22-25-42(51)52-5-2;1-3-38-26(36)6-4-5-22(35)18-9-12-21-20(15-18)32-25(34(21)2)16-31-19-10-7-17(8-11-19)27(30)33-28(37)23-13-14-24(29)39-23/h6-7,9-10,12-13,15-16,18-19,21-22,27-33,44,46H,4-5,8,11,14,17,20,23-26,34,45H2,1-3H3,(H,48,51);6-7,9-10,12-13,15-16,18-19,26-32,43,45H,4-5,8,11,14,17,20-25,33,44H2,1-3H3,(H,47,50);7-15,27,31H,3-6,16,30H2,1-2H3,(H,33,37)/b7-6-,10-9-,13-12-,16-15-,19-18-,22-21-;7-6-,10-9-,13-12-,16-15-,19-18-;.

What are the key properties of ethyl 5-[2-[[4-[amino-[(5-chlorothiophene-2-carbonyl)amino]methyl]anilino]methyl]-1-methylbenzimidazol-5-yl]-5-oxopentanoate;ethyl 5-[2-[[4-[amino-[[(3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoyl]amino]methyl]anilino]methyl]-1-methylbenzimidazol-5-yl]-5-oxopentanoate;ethyl 5-[2-[[4-[amino-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]methyl]anilino]methyl]-1-methylbenzimidazol-5-yl]-5-oxopentanoate?

ethyl 5-[2-[[4-[amino-[(5-chlorothiophene-2-carbonyl)amino]methyl]anilino]methyl]-1-methylbenzimidazol-5-yl]-5-oxopentanoate;ethyl 5-[2-[[4-[amino-[[(3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoyl]amino]methyl]anilino]methyl]-1-methylbenzimidazol-5-yl]-5-oxopentanoate;ethyl 5-[2-[[4-[amino-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]methyl]anilino]methyl]-1-methylbenzimidazol-5-yl]-5-oxopentanoate has a molecular weight of 1996.03 g/mol, XLogP of 23.56, 60 rotatable bonds, 9 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[2-[[4-[amino-[(5-chlorothiophene-2-carbonyl)amino]methyl]anilino]methyl]-1-methylbenzimidazol-5-yl]-5-oxopentanoate;ethyl 5-[2-[[4-[amino-[[(3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoyl]amino]methyl]anilino]methyl]-1-methylbenzimidazol-5-yl]-5-oxopentanoate;ethyl 5-[2-[[4-[amino-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]methyl]anilino]methyl]-1-methylbenzimidazol-5-yl]-5-oxopentanoate is sourced from PubChem (CID 159340733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).