2-[4-(5-carboxy-1,3-dioxoisoindol-2-yl)-6-[2-(2-methylimidazol-1-yl)ethyl]-1,3,5-triazin-2-yl]-1,3-dioxoisoindole-5-carboxylic acid;1,3-dioxo-2-benzofuran-5-carboxylic acid;1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene;6-[2-(2-methylimidazol-1-yl)ethyl]-1,3,5-triazine-2,4-diamine;N-methyl-2-[4-[5-[[4-[[4-[[2-[4-[5-(methylcarbamoyl)-1,3-dioxoisoindol-2-yl]-6-[2-(2-methylimidazol-1-yl)ethyl]-1,3,5-triazin-2-yl]-1,3-dioxoisoindole-5-carbonyl]amino]phenyl]methyl]phenyl]carbamoyl]-1,3-dioxoisoindol-2-yl]-6-[2-(2-methylimidazol-1-yl)ethyl]-1,3,5-triazin-2-yl]-1,3-dioxoisoindole-5-carboxamide

C129H94N34O27 — CID 158042041

About 2-[4-(5-carboxy-1,3-dioxoisoindol-2-yl)-6-[2-(2-methylimidazol-1-yl)ethyl]-1,3,5-triazin-2-yl]-1,3-dioxoisoindole-5-carboxylic acid;1,3-dioxo-2-benzofuran-5-carboxylic acid;1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene;6-[2-(2-methylimidazol-1-yl)ethyl]-1,3,5-triazine-2,4-diamine;N-methyl-2-[4-[5-[[4-[[4-[[2-[4-[5-(methylcarbamoyl)-1,3-dioxoisoindol-2-yl]-6-[2-(2-methylimidazol-1-yl)ethyl]-1,3,5-triazin-2-yl]-1,3-dioxoisoindole-5-carbonyl]amino]phenyl]methyl]phenyl]carbamoyl]-1,3-dioxoisoindol-2-yl]-6-[2-(2-methylimidazol-1-yl)ethyl]-1,3,5-triazin-2-yl]-1,3-dioxoisoindole-5-carboxamide

2-[4-(5-carboxy-1,3-dioxoisoindol-2-yl)-6-[2-(2-methylimidazol-1-yl)ethyl]-1,3,5-triazin-2-yl]-1,3-dioxoisoindole-5-carboxylic acid;1,3-dioxo-2-benzofuran-5-carboxylic acid;1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene;6-[2-(2-methylimidazol-1-yl)ethyl]-1,3,5-triazine-2,4-diamine;N-methyl-2-[4-[5-[[4-[[4-[[2-[4-[5-(methylcarbamoyl)-1,3-dioxoisoindol-2-yl]-6-[2-(2-methylimidazol-1-yl)ethyl]-1,3,5-triazin-2-yl]-1,3-dioxoisoindole-5-carbonyl]amino]phenyl]methyl]phenyl]carbamoyl]-1,3-dioxoisoindol-2-yl]-6-[2-(2-methylimidazol-1-yl)ethyl]-1,3,5-triazin-2-yl]-1,3-dioxoisoindole-5-carboxamide (PubChem CID 158042041) has the molecular formula C129H94N34O27 and a molecular weight of 2552.38 g/mol. Its IUPAC name is 2-[4-(5-carboxy-1,3-dioxoisoindol-2-yl)-6-[2-(2-methylimidazol-1-yl)ethyl]-1,3,5-triazin-2-yl]-1,3-dioxoisoindole-5-carboxylic acid;1,3-dioxo-2-benzofuran-5-carboxylic acid;1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene;6-[2-(2-methylimidazol-1-yl)ethyl]-1,3,5-triazine-2,4-diamine;N-methyl-2-[4-[5-[[4-[[4-[[2-[4-[5-(methylcarbamoyl)-1,3-dioxoisoindol-2-yl]-6-[2-(2-methylimidazol-1-yl)ethyl]-1,3,5-triazin-2-yl]-1,3-dioxoisoindole-5-carbonyl]amino]phenyl]methyl]phenyl]carbamoyl]-1,3-dioxoisoindol-2-yl]-6-[2-(2-methylimidazol-1-yl)ethyl]-1,3,5-triazin-2-yl]-1,3-dioxoisoindole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[4-(5-carboxy-1,3-dioxoisoindol-2-yl)-6-[2-(2-methylimidazol-1-yl)ethyl]-1,3,5-triazin-2-yl]-1,3-dioxoisoindole-5-carboxylic acid;1,3-dioxo-2-benzofuran-5-carboxylic acid;1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene;6-[2-(2-methylimidazol-1-yl)ethyl]-1,3,5-triazine-2,4-diamine;N-methyl-2-[4-[5-[[4-[[4-[[2-[4-[5-(methylcarbamoyl)-1,3-dioxoisoindol-2-yl]-6-[2-(2-methylimidazol-1-yl)ethyl]-1,3,5-triazin-2-yl]-1,3-dioxoisoindole-5-carbonyl]amino]phenyl]methyl]phenyl]carbamoyl]-1,3-dioxoisoindol-2-yl]-6-[2-(2-methylimidazol-1-yl)ethyl]-1,3,5-triazin-2-yl]-1,3-dioxoisoindole-5-carboxamide
• PubChem CID: 158042041
• Molecular Formula: C129H94N34O27
• Molecular Weight: 2552.38 g/mol
• Exact Mass: 2550.70
• IUPAC Name: 2-[4-(5-carboxy-1,3-dioxoisoindol-2-yl)-6-[2-(2-methylimidazol-1-yl)ethyl]-1,3,5-triazin-2-yl]-1,3-dioxoisoindole-5-carboxylic acid;1,3-dioxo-2-benzofuran-5-carboxylic acid;1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene;6-[2-(2-methylimidazol-1-yl)ethyl]-1,3,5-triazine-2,4-diamine;N-methyl-2-[4-[5-[[4-[[4-[[2-[4-[5-(methylcarbamoyl)-1,3-dioxoisoindol-2-yl]-6-[2-(2-methylimidazol-1-yl)ethyl]-1,3,5-triazin-2-yl]-1,3-dioxoisoindole-5-carbonyl]amino]phenyl]methyl]phenyl]carbamoyl]-1,3-dioxoisoindol-2-yl]-6-[2-(2-methylimidazol-1-yl)ethyl]-1,3,5-triazin-2-yl]-1,3-dioxoisoindole-5-carboxamide
• SMILES: CNC(=O)c1ccc2c(c1)C(=O)N(c1nc(CCn3ccnc3C)nc(N3C(=O)c4ccc(C(=O)Nc5ccc(Cc6ccc(NC(=O)c7ccc8c(c7)C(=O)N(c7nc(CCn9ccnc9C)nc(N9C(=O)c%10ccc(C(=O)NC)cc%10C9=O)n7)C8=O)cc6)cc5)cc4C3=O)n1)C2=O.Cc1nccn1CCc1nc(N)nc(N)n1.Cc1nccn1CCc1nc(N2C(=O)c3ccc(C(=O)O)cc3C2=O)nc(N2C(=O)c3ccc(C(=O)O)cc3C2=O)n1.O=C(O)c1ccc2c(c1)C(=O)OC2=O.O=C=Nc1ccc(Cc2ccc(N=C=O)cc2)cc1
• InChI: InChI=1S/C69H50N18O12.C27H17N7O8.C15H10N2O2.C9H13N7.C9H4O5/c1-34-72-23-27-82(34)25-21-52-76-66(84-58(92)44-17-9-38(54(88)70-3)30-48(44)62(84)96)80-68(78-52)86-60(94)46-19-11-40(32-50(46)64(86)98)56(90)74-42-13-5-36(6-14-42)29-37-7-15-43(16-8-37)75-57(91)41-12-20-47-51(33-41)65(99)87(61(47)95)69-79-53(22-26-83-28-24-73-35(83)2)77-67(81-69)85-59(93)45-18-10-39(55(89)71-4)31-49(45)63(85)97;1-12-28-7-9-32(12)8-6-19-29-26(33-20(35)15-4-2-13(24(39)40)10-17(15)22(33)37)31-27(30-19)34-21(36)16-5-3-14(25(41)42)11-18(16)23(34)38;18-10-16-14-5-1-12(2-6-14)9-13-3-7-15(8-4-13)17-11-19;1-6-12-3-5-16(6)4-2-7-13-8(10)15-9(11)14-7;10-7(11)4-1-2-5-6(3-4)9(13)14-8(5)12/h5-20,23-24,27-28,30-33H,21-22,25-26,29H2,1-4H3,(H,70,88)(H,71,89)(H,74,90)(H,75,91);2-5,7,9-11H,6,8H2,1H3,(H,39,40)(H,41,42);1-8H,9H2;3,5H,2,4H2,1H3,(H4,10,11,13,14,15);1-3H,(H,10,11)
• InChIKey: FILVXGZUVAJRJR-UHFFFAOYSA-N
• XLogP: 10.88
• TPSA: 832.81 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 48
• Rotatable Bonds: 33
• Heavy Atoms: 190
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2552.38
LogP ≤ 5	10.88
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	48

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-carboxy-1,3-dioxoisoindol-2-yl)-6-[2-(2-methylimidazol-1-yl)ethyl]-1,3,5-triazin-2-yl]-1,3-dioxoisoindole-5-carboxylic acid;1,3-dioxo-2-benzofuran-5-carboxylic acid;1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene;6-[2-(2-methylimidazol-1-yl)ethyl]-1,3,5-triazine-2,4-diamine;N-methyl-2-[4-[5-[[4-[[4-[[2-[4-[5-(methylcarbamoyl)-1,3-dioxoisoindol-2-yl]-6-[2-(2-methylimidazol-1-yl)ethyl]-1,3,5-triazin-2-yl]-1,3-dioxoisoindole-5-carbonyl]amino]phenyl]methyl]phenyl]carbamoyl]-1,3-dioxoisoindol-2-yl]-6-[2-(2-methylimidazol-1-yl)ethyl]-1,3,5-triazin-2-yl]-1,3-dioxoisoindole-5-carboxamide?

The IUPAC name of 2-[4-(5-carboxy-1,3-dioxoisoindol-2-yl)-6-[2-(2-methylimidazol-1-yl)ethyl]-1,3,5-triazin-2-yl]-1,3-dioxoisoindole-5-carboxylic acid;1,3-dioxo-2-benzofuran-5-carboxylic acid;1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene;6-[2-(2-methylimidazol-1-yl)ethyl]-1,3,5-triazine-2,4-diamine;N-methyl-2-[4-[5-[[4-[[4-[[2-[4-[5-(methylcarbamoyl)-1,3-dioxoisoindol-2-yl]-6-[2-(2-methylimidazol-1-yl)ethyl]-1,3,5-triazin-2-yl]-1,3-dioxoisoindole-5-carbonyl]amino]phenyl]methyl]phenyl]carbamoyl]-1,3-dioxoisoindol-2-yl]-6-[2-(2-methylimidazol-1-yl)ethyl]-1,3,5-triazin-2-yl]-1,3-dioxoisoindole-5-carboxamide (CID 158042041) is 2-[4-(5-carboxy-1,3-dioxoisoindol-2-yl)-6-[2-(2-methylimidazol-1-yl)ethyl]-1,3,5-triazin-2-yl]-1,3-dioxoisoindole-5-carboxylic acid;1,3-dioxo-2-benzofuran-5-carboxylic acid;1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene;6-[2-(2-methylimidazol-1-yl)ethyl]-1,3,5-triazine-2,4-diamine;N-methyl-2-[4-[5-[[4-[[4-[[2-[4-[5-(methylcarbamoyl)-1,3-dioxoisoindol-2-yl]-6-[2-(2-methylimidazol-1-yl)ethyl]-1,3,5-triazin-2-yl]-1,3-dioxoisoindole-5-carbonyl]amino]phenyl]methyl]phenyl]carbamoyl]-1,3-dioxoisoindol-2-yl]-6-[2-(2-methylimidazol-1-yl)ethyl]-1,3,5-triazin-2-yl]-1,3-dioxoisoindole-5-carboxamide.

What is the SMILES notation for 2-[4-(5-carboxy-1,3-dioxoisoindol-2-yl)-6-[2-(2-methylimidazol-1-yl)ethyl]-1,3,5-triazin-2-yl]-1,3-dioxoisoindole-5-carboxylic acid;1,3-dioxo-2-benzofuran-5-carboxylic acid;1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene;6-[2-(2-methylimidazol-1-yl)ethyl]-1,3,5-triazine-2,4-diamine;N-methyl-2-[4-[5-[[4-[[4-[[2-[4-[5-(methylcarbamoyl)-1,3-dioxoisoindol-2-yl]-6-[2-(2-methylimidazol-1-yl)ethyl]-1,3,5-triazin-2-yl]-1,3-dioxoisoindole-5-carbonyl]amino]phenyl]methyl]phenyl]carbamoyl]-1,3-dioxoisoindol-2-yl]-6-[2-(2-methylimidazol-1-yl)ethyl]-1,3,5-triazin-2-yl]-1,3-dioxoisoindole-5-carboxamide?

The canonical SMILES for 2-[4-(5-carboxy-1,3-dioxoisoindol-2-yl)-6-[2-(2-methylimidazol-1-yl)ethyl]-1,3,5-triazin-2-yl]-1,3-dioxoisoindole-5-carboxylic acid;1,3-dioxo-2-benzofuran-5-carboxylic acid;1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene;6-[2-(2-methylimidazol-1-yl)ethyl]-1,3,5-triazine-2,4-diamine;N-methyl-2-[4-[5-[[4-[[4-[[2-[4-[5-(methylcarbamoyl)-1,3-dioxoisoindol-2-yl]-6-[2-(2-methylimidazol-1-yl)ethyl]-1,3,5-triazin-2-yl]-1,3-dioxoisoindole-5-carbonyl]amino]phenyl]methyl]phenyl]carbamoyl]-1,3-dioxoisoindol-2-yl]-6-[2-(2-methylimidazol-1-yl)ethyl]-1,3,5-triazin-2-yl]-1,3-dioxoisoindole-5-carboxamide is CNC(=O)c1ccc2c(c1)C(=O)N(c1nc(CCn3ccnc3C)nc(N3C(=O)c4ccc(C(=O)Nc5ccc(Cc6ccc(NC(=O)c7ccc8c(c7)C(=O)N(c7nc(CCn9ccnc9C)nc(N9C(=O)c%10ccc(C(=O)NC)cc%10C9=O)n7)C8=O)cc6)cc5)cc4C3=O)n1)C2=O.Cc1nccn1CCc1nc(N)nc(N)n1.Cc1nccn1CCc1nc(N2C(=O)c3ccc(C(=O)O)cc3C2=O)nc(N2C(=O)c3ccc(C(=O)O)cc3C2=O)n1.O=C(O)c1ccc2c(c1)C(=O)OC2=O.O=C=Nc1ccc(Cc2ccc(N=C=O)cc2)cc1.

What is the InChIKey of 2-[4-(5-carboxy-1,3-dioxoisoindol-2-yl)-6-[2-(2-methylimidazol-1-yl)ethyl]-1,3,5-triazin-2-yl]-1,3-dioxoisoindole-5-carboxylic acid;1,3-dioxo-2-benzofuran-5-carboxylic acid;1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene;6-[2-(2-methylimidazol-1-yl)ethyl]-1,3,5-triazine-2,4-diamine;N-methyl-2-[4-[5-[[4-[[4-[[2-[4-[5-(methylcarbamoyl)-1,3-dioxoisoindol-2-yl]-6-[2-(2-methylimidazol-1-yl)ethyl]-1,3,5-triazin-2-yl]-1,3-dioxoisoindole-5-carbonyl]amino]phenyl]methyl]phenyl]carbamoyl]-1,3-dioxoisoindol-2-yl]-6-[2-(2-methylimidazol-1-yl)ethyl]-1,3,5-triazin-2-yl]-1,3-dioxoisoindole-5-carboxamide?

The InChIKey is FILVXGZUVAJRJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H50N18O12.C27H17N7O8.C15H10N2O2.C9H13N7.C9H4O5/c1-34-72-23-27-82(34)25-21-52-76-66(84-58(92)44-17-9-38(54(88)70-3)30-48(44)62(84)96)80-68(78-52)86-60(94)46-19-11-40(32-50(46)64(86)98)56(90)74-42-13-5-36(6-14-42)29-37-7-15-43(16-8-37)75-57(91)41-12-20-47-51(33-41)65(99)87(61(47)95)69-79-53(22-26-83-28-24-73-35(83)2)77-67(81-69)85-59(93)45-18-10-39(55(89)71-4)31-49(45)63(85)97;1-12-28-7-9-32(12)8-6-19-29-26(33-20(35)15-4-2-13(24(39)40)10-17(15)22(33)37)31-27(30-19)34-21(36)16-5-3-14(25(41)42)11-18(16)23(34)38;18-10-16-14-5-1-12(2-6-14)9-13-3-7-15(8-4-13)17-11-19;1-6-12-3-5-16(6)4-2-7-13-8(10)15-9(11)14-7;10-7(11)4-1-2-5-6(3-4)9(13)14-8(5)12/h5-20,23-24,27-28,30-33H,21-22,25-26,29H2,1-4H3,(H,70,88)(H,71,89)(H,74,90)(H,75,91);2-5,7,9-11H,6,8H2,1H3,(H,39,40)(H,41,42);1-8H,9H2;3,5H,2,4H2,1H3,(H4,10,11,13,14,15);1-3H,(H,10,11).

What are the key properties of 2-[4-(5-carboxy-1,3-dioxoisoindol-2-yl)-6-[2-(2-methylimidazol-1-yl)ethyl]-1,3,5-triazin-2-yl]-1,3-dioxoisoindole-5-carboxylic acid;1,3-dioxo-2-benzofuran-5-carboxylic acid;1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene;6-[2-(2-methylimidazol-1-yl)ethyl]-1,3,5-triazine-2,4-diamine;N-methyl-2-[4-[5-[[4-[[4-[[2-[4-[5-(methylcarbamoyl)-1,3-dioxoisoindol-2-yl]-6-[2-(2-methylimidazol-1-yl)ethyl]-1,3,5-triazin-2-yl]-1,3-dioxoisoindole-5-carbonyl]amino]phenyl]methyl]phenyl]carbamoyl]-1,3-dioxoisoindol-2-yl]-6-[2-(2-methylimidazol-1-yl)ethyl]-1,3,5-triazin-2-yl]-1,3-dioxoisoindole-5-carboxamide?

2-[4-(5-carboxy-1,3-dioxoisoindol-2-yl)-6-[2-(2-methylimidazol-1-yl)ethyl]-1,3,5-triazin-2-yl]-1,3-dioxoisoindole-5-carboxylic acid;1,3-dioxo-2-benzofuran-5-carboxylic acid;1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene;6-[2-(2-methylimidazol-1-yl)ethyl]-1,3,5-triazine-2,4-diamine;N-methyl-2-[4-[5-[[4-[[4-[[2-[4-[5-(methylcarbamoyl)-1,3-dioxoisoindol-2-yl]-6-[2-(2-methylimidazol-1-yl)ethyl]-1,3,5-triazin-2-yl]-1,3-dioxoisoindole-5-carbonyl]amino]phenyl]methyl]phenyl]carbamoyl]-1,3-dioxoisoindol-2-yl]-6-[2-(2-methylimidazol-1-yl)ethyl]-1,3,5-triazin-2-yl]-1,3-dioxoisoindole-5-carboxamide has a molecular weight of 2552.38 g/mol, XLogP of 10.88, 33 rotatable bonds, 9 hydrogen bond donors, and 48 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(5-carboxy-1,3-dioxoisoindol-2-yl)-6-[2-(2-methylimidazol-1-yl)ethyl]-1,3,5-triazin-2-yl]-1,3-dioxoisoindole-5-carboxylic acid;1,3-dioxo-2-benzofuran-5-carboxylic acid;1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene;6-[2-(2-methylimidazol-1-yl)ethyl]-1,3,5-triazine-2,4-diamine;N-methyl-2-[4-[5-[[4-[[4-[[2-[4-[5-(methylcarbamoyl)-1,3-dioxoisoindol-2-yl]-6-[2-(2-methylimidazol-1-yl)ethyl]-1,3,5-triazin-2-yl]-1,3-dioxoisoindole-5-carbonyl]amino]phenyl]methyl]phenyl]carbamoyl]-1,3-dioxoisoindol-2-yl]-6-[2-(2-methylimidazol-1-yl)ethyl]-1,3,5-triazin-2-yl]-1,3-dioxoisoindole-5-carboxamide is sourced from PubChem (CID 158042041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).