2-[4-[5-[[4-[[4-[[2-[4-[5-(ethylcarbamoyl)-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

C69H50N18O12 — CID 88919048

About 2-[4-[5-[[4-[[4-[[2-[4-[5-(ethylcarbamoyl)-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-[[4-[[4-[[2-[4-[5-(ethylcarbamoyl)-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 88919048) has the molecular formula C69H50N18O12 and a molecular weight of 1323.27 g/mol. Its IUPAC name is 2-[4-[5-[[4-[[4-[[2-[4-[5-(ethylcarbamoyl)-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-[[4-[[4-[[2-[4-[5-(ethylcarbamoyl)-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: 88919048
• Molecular Formula: C69H50N18O12
• Molecular Weight: 1323.27 g/mol
• Exact Mass: 1322.39
• IUPAC Name: 2-[4-[5-[[4-[[4-[[2-[4-[5-(ethylcarbamoyl)-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: CCNC(=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(N)=O)cc%10C9=O)n7)C8=O)cc6)cc5)cc4C3=O)n1)C2=O
• InChI: InChI=1S/C69H50N18O12/c1-4-71-55(89)39-10-18-45-49(31-39)63(97)85(59(45)93)67-77-53(22-26-83-28-24-73-35(83)3)79-69(81-67)87-61(95)47-20-12-41(33-51(47)65(87)99)57(91)75-43-15-7-37(8-16-43)29-36-5-13-42(14-6-36)74-56(90)40-11-19-46-50(32-40)64(98)86(60(46)94)68-78-52(21-25-82-27-23-72-34(82)2)76-66(80-68)84-58(92)44-17-9-38(54(70)88)30-48(44)62(84)96/h5-20,23-24,27-28,30-33H,4,21-22,25-26,29H2,1-3H3,(H2,70,88)(H,71,89)(H,74,90)(H,75,91)
• InChIKey: CHYGOOLTGPWWJU-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 392.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 22
• Rotatable Bonds: 19
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1323.27
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[[4-[[4-[[2-[4-[5-(ethylcarbamoyl)-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-[[4-[[4-[[2-[4-[5-(ethylcarbamoyl)-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 88919048) is 2-[4-[5-[[4-[[4-[[2-[4-[5-(ethylcarbamoyl)-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-[[4-[[4-[[2-[4-[5-(ethylcarbamoyl)-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-[[4-[[4-[[2-[4-[5-(ethylcarbamoyl)-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 CCNC(=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(N)=O)cc%10C9=O)n7)C8=O)cc6)cc5)cc4C3=O)n1)C2=O.

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

What are the key properties of 2-[4-[5-[[4-[[4-[[2-[4-[5-(ethylcarbamoyl)-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-[[4-[[4-[[2-[4-[5-(ethylcarbamoyl)-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 1323.27 g/mol, XLogP of 5.70, 19 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[5-[[4-[[4-[[2-[4-[5-(ethylcarbamoyl)-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 88919048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).