N-[[1-[3-[(4S)-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]-6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyacetyl]amino]hexanamide

C50H49Cl2N13O11 — CID 171554851

About N-[[1-[3-[(4S)-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]-6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyacetyl]amino]hexanamide

N-[[1-[3-[(4S)-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]-6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyacetyl]amino]hexanamide (PubChem CID 171554851) has the molecular formula C50H49Cl2N13O11 and a molecular weight of 1078.93 g/mol. Its IUPAC name is N-[[1-[3-[(4S)-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]-6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyacetyl]amino]hexanamide.

Molecular Properties

• Compound Name: N-[[1-[3-[(4S)-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]-6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyacetyl]amino]hexanamide
• PubChem CID: 171554851
• Molecular Formula: C50H49Cl2N13O11
• Molecular Weight: 1078.93 g/mol
• Exact Mass: 1077.31
• IUPAC Name: N-[[1-[3-[(4S)-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]-6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyacetyl]amino]hexanamide
• SMILES: COc1ncc(-c2nc3c(n2CCCn2cc(CNC(=O)CCCCCNC(=O)COc4ccc5c(c4)C(=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/C50H49Cl2N13O11/c1-61-24-29(52)20-36(48(61)72)64-41(27-9-11-28(51)12-10-27)42-40(49(64)73)57-43(34-23-55-50(75-3)58-45(34)74-2)63(42)19-7-18-62-25-30(59-60-62)22-54-37(66)8-5-4-6-17-53-39(68)26-76-31-13-14-32-33(21-31)47(71)65(46(32)70)35-15-16-38(67)56-44(35)69/h9-14,20-21,23-25,35,41H,4-8,15-19,22,26H2,1-3H3,(H,53,68)(H,54,66)(H,56,67,69)/t35?,41-/m0/s1
• InChIKey: PBDQHALJPXBLBA-GOZQXILOSA-N
• XLogP: 3.57
• TPSA: 286.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 21
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1078.93
LogP ≤ 5	3.57
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-[(4S)-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]-6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyacetyl]amino]hexanamide?

The IUPAC name of N-[[1-[3-[(4S)-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]-6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyacetyl]amino]hexanamide (CID 171554851) is N-[[1-[3-[(4S)-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]-6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyacetyl]amino]hexanamide.

What is the SMILES notation for N-[[1-[3-[(4S)-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]-6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyacetyl]amino]hexanamide?

The canonical SMILES for N-[[1-[3-[(4S)-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]-6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyacetyl]amino]hexanamide is COc1ncc(-c2nc3c(n2CCCn2cc(CNC(=O)CCCCCNC(=O)COc4ccc5c(c4)C(=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-[(4S)-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]-6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyacetyl]amino]hexanamide?

The InChIKey is PBDQHALJPXBLBA-GOZQXILOSA-N. The full InChI is InChI=1S/C50H49Cl2N13O11/c1-61-24-29(52)20-36(48(61)72)64-41(27-9-11-28(51)12-10-27)42-40(49(64)73)57-43(34-23-55-50(75-3)58-45(34)74-2)63(42)19-7-18-62-25-30(59-60-62)22-54-37(66)8-5-4-6-17-53-39(68)26-76-31-13-14-32-33(21-31)47(71)65(46(32)70)35-15-16-38(67)56-44(35)69/h9-14,20-21,23-25,35,41H,4-8,15-19,22,26H2,1-3H3,(H,53,68)(H,54,66)(H,56,67,69)/t35?,41-/m0/s1.

What are the key properties of N-[[1-[3-[(4S)-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]-6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyacetyl]amino]hexanamide?

N-[[1-[3-[(4S)-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]-6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyacetyl]amino]hexanamide has a molecular weight of 1078.93 g/mol, XLogP of 3.57, 21 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-[3-[(4S)-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]-6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyacetyl]amino]hexanamide is sourced from PubChem (CID 171554851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).