4-(2-aminoethyl)aniline;6-[[16-[(6-carboxy-2-pyridinyl)-[4-[2-(4-isothiocyanatophenyl)ethylcarbamoyl]phenyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;4-[(6-methoxycarbonyl-2-pyridinyl)-[16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]benzoic acid;methyl 6-[[16-[[4-[2-(4-aminophenyl)ethylcarbamoyl]phenyl]-(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate;methyl 6-[[16-[[4-[2-(4-isothiocyanatophenyl)ethylcarbamoyl]phenyl]-(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate

C172H210N24O37S2 — CID 164977002

About 4-(2-aminoethyl)aniline;6-[[16-[(6-carboxy-2-pyridinyl)-[4-[2-(4-isothiocyanatophenyl)ethylcarbamoyl]phenyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;4-[(6-methoxycarbonyl-2-pyridinyl)-[16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]benzoic acid;methyl 6-[[16-[[4-[2-(4-aminophenyl)ethylcarbamoyl]phenyl]-(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate;methyl 6-[[16-[[4-[2-(4-isothiocyanatophenyl)ethylcarbamoyl]phenyl]-(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate

4-(2-aminoethyl)aniline;6-[[16-[(6-carboxy-2-pyridinyl)-[4-[2-(4-isothiocyanatophenyl)ethylcarbamoyl]phenyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;4-[(6-methoxycarbonyl-2-pyridinyl)-[16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]benzoic acid;methyl 6-[[16-[[4-[2-(4-aminophenyl)ethylcarbamoyl]phenyl]-(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate;methyl 6-[[16-[[4-[2-(4-isothiocyanatophenyl)ethylcarbamoyl]phenyl]-(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate (PubChem CID 164977002) has the molecular formula C172H210N24O37S2 and a molecular weight of 3269.84 g/mol. Its IUPAC name is 4-(2-aminoethyl)aniline;6-[[16-[(6-carboxy-2-pyridinyl)-[4-[2-(4-isothiocyanatophenyl)ethylcarbamoyl]phenyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;4-[(6-methoxycarbonyl-2-pyridinyl)-[16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]benzoic acid;methyl 6-[[16-[[4-[2-(4-aminophenyl)ethylcarbamoyl]phenyl]-(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate;methyl 6-[[16-[[4-[2-(4-isothiocyanatophenyl)ethylcarbamoyl]phenyl]-(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: 4-(2-aminoethyl)aniline;6-[[16-[(6-carboxy-2-pyridinyl)-[4-[2-(4-isothiocyanatophenyl)ethylcarbamoyl]phenyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;4-[(6-methoxycarbonyl-2-pyridinyl)-[16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]benzoic acid;methyl 6-[[16-[[4-[2-(4-aminophenyl)ethylcarbamoyl]phenyl]-(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate;methyl 6-[[16-[[4-[2-(4-isothiocyanatophenyl)ethylcarbamoyl]phenyl]-(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate
• PubChem CID: 164977002
• Molecular Formula: C172H210N24O37S2
• Molecular Weight: 3269.84 g/mol
• Exact Mass: 3267.47
• IUPAC Name: 4-(2-aminoethyl)aniline;6-[[16-[(6-carboxy-2-pyridinyl)-[4-[2-(4-isothiocyanatophenyl)ethylcarbamoyl]phenyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;4-[(6-methoxycarbonyl-2-pyridinyl)-[16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]benzoic acid;methyl 6-[[16-[[4-[2-(4-aminophenyl)ethylcarbamoyl]phenyl]-(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate;methyl 6-[[16-[[4-[2-(4-isothiocyanatophenyl)ethylcarbamoyl]phenyl]-(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate
• SMILES: COC(=O)c1cccc(CN2CCOCCOCCN(C(c3ccc(C(=O)NCCc4ccc(N)cc4)cc3)c3cccc(C(=O)OC)n3)CCOCCOCC2)n1.COC(=O)c1cccc(CN2CCOCCOCCN(C(c3ccc(C(=O)NCCc4ccc(N=C=S)cc4)cc3)c3cccc(C(=O)OC)n3)CCOCCOCC2)n1.COC(=O)c1cccc(CN2CCOCCOCCN(C(c3ccc(C(=O)O)cc3)c3cccc(C(=O)OC)n3)CCOCCOCC2)n1.NCCc1ccc(N)cc1.O=C(NCCc1ccc(N=C=S)cc1)c1ccc(C(c2cccc(C(=O)O)n2)N2CCOCCOCCN(Cc3cccc(C(=O)O)n3)CCOCCOCC2)cc1
• InChI: InChI=1S/C44H52N6O9S.C43H54N6O9.C42H48N6O9S.C35H44N4O10.C8H12N2/c1-54-43(52)39-7-3-5-37(47-39)31-49-19-23-56-27-29-58-25-21-50(22-26-59-30-28-57-24-20-49)41(38-6-4-8-40(48-38)44(53)55-2)34-11-13-35(14-12-34)42(51)45-18-17-33-9-15-36(16-10-33)46-32-60;1-53-42(51)38-7-3-5-36(46-38)31-48-19-23-55-27-29-57-25-21-49(22-26-58-30-28-56-24-20-48)40(37-6-4-8-39(47-37)43(52)54-2)33-11-13-34(14-12-33)41(50)45-18-17-32-9-15-35(44)16-10-32;49-40(43-16-15-31-7-13-34(14-8-31)44-30-58)33-11-9-32(10-12-33)39(36-4-2-6-38(46-36)42(52)53)48-19-23-56-27-25-54-21-17-47(18-22-55-26-28-57-24-20-48)29-35-3-1-5-37(45-35)41(50)51;1-44-34(42)30-7-3-5-28(36-30)25-38-13-17-46-21-23-48-19-15-39(16-20-49-24-22-47-18-14-38)32(26-9-11-27(12-10-26)33(40)41)29-6-4-8-31(37-29)35(43)45-2;9-6-5-7-1-3-8(10)4-2-7/h3-16,41H,17-31H2,1-2H3,(H,45,51);3-16,40H,17-31,44H2,1-2H3,(H,45,50);1-14,39H,15-29H2,(H,43,49)(H,50,51)(H,52,53);3-12,32H,13-25H2,1-2H3,(H,40,41);1-4H,5-6,9-10H2
• InChIKey: DXUIZLVCMVABOD-UHFFFAOYSA-N
• XLogP: 16.35
• TPSA: 736.50 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 57
• Rotatable Bonds: 45
• Heavy Atoms: 235
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3269.84
LogP ≤ 5	16.35
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	57

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethyl)aniline;6-[[16-[(6-carboxy-2-pyridinyl)-[4-[2-(4-isothiocyanatophenyl)ethylcarbamoyl]phenyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;4-[(6-methoxycarbonyl-2-pyridinyl)-[16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]benzoic acid;methyl 6-[[16-[[4-[2-(4-aminophenyl)ethylcarbamoyl]phenyl]-(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate;methyl 6-[[16-[[4-[2-(4-isothiocyanatophenyl)ethylcarbamoyl]phenyl]-(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate?

The IUPAC name of 4-(2-aminoethyl)aniline;6-[[16-[(6-carboxy-2-pyridinyl)-[4-[2-(4-isothiocyanatophenyl)ethylcarbamoyl]phenyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;4-[(6-methoxycarbonyl-2-pyridinyl)-[16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]benzoic acid;methyl 6-[[16-[[4-[2-(4-aminophenyl)ethylcarbamoyl]phenyl]-(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate;methyl 6-[[16-[[4-[2-(4-isothiocyanatophenyl)ethylcarbamoyl]phenyl]-(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate (CID 164977002) is 4-(2-aminoethyl)aniline;6-[[16-[(6-carboxy-2-pyridinyl)-[4-[2-(4-isothiocyanatophenyl)ethylcarbamoyl]phenyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;4-[(6-methoxycarbonyl-2-pyridinyl)-[16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]benzoic acid;methyl 6-[[16-[[4-[2-(4-aminophenyl)ethylcarbamoyl]phenyl]-(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate;methyl 6-[[16-[[4-[2-(4-isothiocyanatophenyl)ethylcarbamoyl]phenyl]-(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate.

What is the SMILES notation for 4-(2-aminoethyl)aniline;6-[[16-[(6-carboxy-2-pyridinyl)-[4-[2-(4-isothiocyanatophenyl)ethylcarbamoyl]phenyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;4-[(6-methoxycarbonyl-2-pyridinyl)-[16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]benzoic acid;methyl 6-[[16-[[4-[2-(4-aminophenyl)ethylcarbamoyl]phenyl]-(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate;methyl 6-[[16-[[4-[2-(4-isothiocyanatophenyl)ethylcarbamoyl]phenyl]-(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate?

The canonical SMILES for 4-(2-aminoethyl)aniline;6-[[16-[(6-carboxy-2-pyridinyl)-[4-[2-(4-isothiocyanatophenyl)ethylcarbamoyl]phenyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;4-[(6-methoxycarbonyl-2-pyridinyl)-[16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]benzoic acid;methyl 6-[[16-[[4-[2-(4-aminophenyl)ethylcarbamoyl]phenyl]-(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate;methyl 6-[[16-[[4-[2-(4-isothiocyanatophenyl)ethylcarbamoyl]phenyl]-(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate is COC(=O)c1cccc(CN2CCOCCOCCN(C(c3ccc(C(=O)NCCc4ccc(N)cc4)cc3)c3cccc(C(=O)OC)n3)CCOCCOCC2)n1.COC(=O)c1cccc(CN2CCOCCOCCN(C(c3ccc(C(=O)NCCc4ccc(N=C=S)cc4)cc3)c3cccc(C(=O)OC)n3)CCOCCOCC2)n1.COC(=O)c1cccc(CN2CCOCCOCCN(C(c3ccc(C(=O)O)cc3)c3cccc(C(=O)OC)n3)CCOCCOCC2)n1.NCCc1ccc(N)cc1.O=C(NCCc1ccc(N=C=S)cc1)c1ccc(C(c2cccc(C(=O)O)n2)N2CCOCCOCCN(Cc3cccc(C(=O)O)n3)CCOCCOCC2)cc1.

What is the InChIKey of 4-(2-aminoethyl)aniline;6-[[16-[(6-carboxy-2-pyridinyl)-[4-[2-(4-isothiocyanatophenyl)ethylcarbamoyl]phenyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;4-[(6-methoxycarbonyl-2-pyridinyl)-[16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]benzoic acid;methyl 6-[[16-[[4-[2-(4-aminophenyl)ethylcarbamoyl]phenyl]-(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate;methyl 6-[[16-[[4-[2-(4-isothiocyanatophenyl)ethylcarbamoyl]phenyl]-(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate?

The InChIKey is DXUIZLVCMVABOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H52N6O9S.C43H54N6O9.C42H48N6O9S.C35H44N4O10.C8H12N2/c1-54-43(52)39-7-3-5-37(47-39)31-49-19-23-56-27-29-58-25-21-50(22-26-59-30-28-57-24-20-49)41(38-6-4-8-40(48-38)44(53)55-2)34-11-13-35(14-12-34)42(51)45-18-17-33-9-15-36(16-10-33)46-32-60;1-53-42(51)38-7-3-5-36(46-38)31-48-19-23-55-27-29-57-25-21-49(22-26-58-30-28-56-24-20-48)40(37-6-4-8-39(47-37)43(52)54-2)33-11-13-34(14-12-33)41(50)45-18-17-32-9-15-35(44)16-10-32;49-40(43-16-15-31-7-13-34(14-8-31)44-30-58)33-11-9-32(10-12-33)39(36-4-2-6-38(46-36)42(52)53)48-19-23-56-27-25-54-21-17-47(18-22-55-26-28-57-24-20-48)29-35-3-1-5-37(45-35)41(50)51;1-44-34(42)30-7-3-5-28(36-30)25-38-13-17-46-21-23-48-19-15-39(16-20-49-24-22-47-18-14-38)32(26-9-11-27(12-10-26)33(40)41)29-6-4-8-31(37-29)35(43)45-2;9-6-5-7-1-3-8(10)4-2-7/h3-16,41H,17-31H2,1-2H3,(H,45,51);3-16,40H,17-31,44H2,1-2H3,(H,45,50);1-14,39H,15-29H2,(H,43,49)(H,50,51)(H,52,53);3-12,32H,13-25H2,1-2H3,(H,40,41);1-4H,5-6,9-10H2.

What are the key properties of 4-(2-aminoethyl)aniline;6-[[16-[(6-carboxy-2-pyridinyl)-[4-[2-(4-isothiocyanatophenyl)ethylcarbamoyl]phenyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;4-[(6-methoxycarbonyl-2-pyridinyl)-[16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]benzoic acid;methyl 6-[[16-[[4-[2-(4-aminophenyl)ethylcarbamoyl]phenyl]-(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate;methyl 6-[[16-[[4-[2-(4-isothiocyanatophenyl)ethylcarbamoyl]phenyl]-(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate?

4-(2-aminoethyl)aniline;6-[[16-[(6-carboxy-2-pyridinyl)-[4-[2-(4-isothiocyanatophenyl)ethylcarbamoyl]phenyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;4-[(6-methoxycarbonyl-2-pyridinyl)-[16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]benzoic acid;methyl 6-[[16-[[4-[2-(4-aminophenyl)ethylcarbamoyl]phenyl]-(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate;methyl 6-[[16-[[4-[2-(4-isothiocyanatophenyl)ethylcarbamoyl]phenyl]-(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate has a molecular weight of 3269.84 g/mol, XLogP of 16.35, 45 rotatable bonds, 9 hydrogen bond donors, and 57 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-aminoethyl)aniline;6-[[16-[(6-carboxy-2-pyridinyl)-[4-[2-(4-isothiocyanatophenyl)ethylcarbamoyl]phenyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;4-[(6-methoxycarbonyl-2-pyridinyl)-[16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]benzoic acid;methyl 6-[[16-[[4-[2-(4-aminophenyl)ethylcarbamoyl]phenyl]-(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate;methyl 6-[[16-[[4-[2-(4-isothiocyanatophenyl)ethylcarbamoyl]phenyl]-(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate is sourced from PubChem (CID 164977002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).