N-[[1-[3-[(4R)-5-(5-chloro-1-methyl-2-oxo-3-pyridinyl)-4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-6-oxo-4H-pyrrolo[3,4-d]imidazol-3-yl]propyl]triazol-4-yl]methyl]-4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butanamide

C48H45Cl2N13O11 — CID 171554848

About N-[[1-[3-[(4R)-5-(5-chloro-1-methyl-2-oxo-3-pyridinyl)-4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-6-oxo-4H-pyrrolo[3,4-d]imidazol-3-yl]propyl]triazol-4-yl]methyl]-4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butanamide

N-[[1-[3-[(4R)-5-(5-chloro-1-methyl-2-oxo-3-pyridinyl)-4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-6-oxo-4H-pyrrolo[3,4-d]imidazol-3-yl]propyl]triazol-4-yl]methyl]-4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butanamide (PubChem CID 171554848) has the molecular formula C48H45Cl2N13O11 and a molecular weight of 1050.87 g/mol. Its IUPAC name is N-[[1-[3-[(4R)-5-(5-chloro-1-methyl-2-oxo-3-pyridinyl)-4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-6-oxo-4H-pyrrolo[3,4-d]imidazol-3-yl]propyl]triazol-4-yl]methyl]-4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butanamide.

Molecular Properties

• Compound Name: N-[[1-[3-[(4R)-5-(5-chloro-1-methyl-2-oxo-3-pyridinyl)-4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-6-oxo-4H-pyrrolo[3,4-d]imidazol-3-yl]propyl]triazol-4-yl]methyl]-4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butanamide
• PubChem CID: 171554848
• Molecular Formula: C48H45Cl2N13O11
• Molecular Weight: 1050.87 g/mol
• Exact Mass: 1049.27
• IUPAC Name: N-[[1-[3-[(4R)-5-(5-chloro-1-methyl-2-oxo-3-pyridinyl)-4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-6-oxo-4H-pyrrolo[3,4-d]imidazol-3-yl]propyl]triazol-4-yl]methyl]-4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butanamide
• SMILES: COc1ncc(-c2nc3c(n2CCCn2cc(CNC(=O)CCCNC(=O)COc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)nn2)[C@@H](c2ccc(Cl)cc2)N(c2cc(Cl)cn(C)c2=O)C3=O)c(OC)n1
• InChI: InChI=1S/C48H45Cl2N13O11/c1-59-22-27(50)19-32(45(59)69)62-39(25-10-12-26(49)13-11-25)40-38(47(62)71)55-41(30-21-53-48(73-3)56-43(30)72-2)61(40)18-6-17-60-23-28(57-58-60)20-52-34(64)9-5-16-51-36(66)24-74-33-8-4-7-29-37(33)46(70)63(44(29)68)31-14-15-35(65)54-42(31)67/h4,7-8,10-13,19,21-23,31,39H,5-6,9,14-18,20,24H2,1-3H3,(H,51,66)(H,52,64)(H,54,65,67)/t31?,39-/m1/s1
• InChIKey: SDOVTBGCPLMZNN-SPHMRXAWSA-N
• XLogP: 2.79
• TPSA: 286.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 19
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1050.87
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[1-[3-[(4R)-5-(5-chloro-1-methyl-2-oxo-3-pyridinyl)-4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-6-oxo-4H-pyrrolo[3,4-d]imidazol-3-yl]propyl]triazol-4-yl]methyl]-4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butanamide?

The IUPAC name of N-[[1-[3-[(4R)-5-(5-chloro-1-methyl-2-oxo-3-pyridinyl)-4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-6-oxo-4H-pyrrolo[3,4-d]imidazol-3-yl]propyl]triazol-4-yl]methyl]-4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butanamide (CID 171554848) is N-[[1-[3-[(4R)-5-(5-chloro-1-methyl-2-oxo-3-pyridinyl)-4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-6-oxo-4H-pyrrolo[3,4-d]imidazol-3-yl]propyl]triazol-4-yl]methyl]-4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butanamide.

What is the SMILES notation for N-[[1-[3-[(4R)-5-(5-chloro-1-methyl-2-oxo-3-pyridinyl)-4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-6-oxo-4H-pyrrolo[3,4-d]imidazol-3-yl]propyl]triazol-4-yl]methyl]-4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butanamide?

The canonical SMILES for N-[[1-[3-[(4R)-5-(5-chloro-1-methyl-2-oxo-3-pyridinyl)-4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-6-oxo-4H-pyrrolo[3,4-d]imidazol-3-yl]propyl]triazol-4-yl]methyl]-4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butanamide is COc1ncc(-c2nc3c(n2CCCn2cc(CNC(=O)CCCNC(=O)COc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)nn2)[C@@H](c2ccc(Cl)cc2)N(c2cc(Cl)cn(C)c2=O)C3=O)c(OC)n1.

What is the InChIKey of N-[[1-[3-[(4R)-5-(5-chloro-1-methyl-2-oxo-3-pyridinyl)-4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-6-oxo-4H-pyrrolo[3,4-d]imidazol-3-yl]propyl]triazol-4-yl]methyl]-4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butanamide?

The InChIKey is SDOVTBGCPLMZNN-SPHMRXAWSA-N. The full InChI is InChI=1S/C48H45Cl2N13O11/c1-59-22-27(50)19-32(45(59)69)62-39(25-10-12-26(49)13-11-25)40-38(47(62)71)55-41(30-21-53-48(73-3)56-43(30)72-2)61(40)18-6-17-60-23-28(57-58-60)20-52-34(64)9-5-16-51-36(66)24-74-33-8-4-7-29-37(33)46(70)63(44(29)68)31-14-15-35(65)54-42(31)67/h4,7-8,10-13,19,21-23,31,39H,5-6,9,14-18,20,24H2,1-3H3,(H,51,66)(H,52,64)(H,54,65,67)/t31?,39-/m1/s1.

What are the key properties of N-[[1-[3-[(4R)-5-(5-chloro-1-methyl-2-oxo-3-pyridinyl)-4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-6-oxo-4H-pyrrolo[3,4-d]imidazol-3-yl]propyl]triazol-4-yl]methyl]-4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butanamide?

N-[[1-[3-[(4R)-5-(5-chloro-1-methyl-2-oxo-3-pyridinyl)-4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-6-oxo-4H-pyrrolo[3,4-d]imidazol-3-yl]propyl]triazol-4-yl]methyl]-4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butanamide has a molecular weight of 1050.87 g/mol, XLogP of 2.79, 19 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-[3-[(4R)-5-(5-chloro-1-methyl-2-oxo-3-pyridinyl)-4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-6-oxo-4H-pyrrolo[3,4-d]imidazol-3-yl]propyl]triazol-4-yl]methyl]-4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butanamide is sourced from PubChem (CID 171554848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).