5-[(4S)-5-(5-chloro-1-methyl-2-oxo-3-pyridinyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-N-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]-6-oxo-1H-pyridine-3-carboxamide

C45H41Cl2N9O10 — CID 171554903

About 5-[(4S)-5-(5-chloro-1-methyl-2-oxo-3-pyridinyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-N-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]-6-oxo-1H-pyridine-3-carboxamide

5-[(4S)-5-(5-chloro-1-methyl-2-oxo-3-pyridinyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-N-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]-6-oxo-1H-pyridine-3-carboxamide (PubChem CID 171554903) has the molecular formula C45H41Cl2N9O10 and a molecular weight of 938.78 g/mol. Its IUPAC name is 5-[(4S)-5-(5-chloro-1-methyl-2-oxo-3-pyridinyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-N-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]-6-oxo-1H-pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-[(4S)-5-(5-chloro-1-methyl-2-oxo-3-pyridinyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-N-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]-6-oxo-1H-pyridine-3-carboxamide
• PubChem CID: 171554903
• Molecular Formula: C45H41Cl2N9O10
• Molecular Weight: 938.78 g/mol
• Exact Mass: 937.24
• IUPAC Name: 5-[(4S)-5-(5-chloro-1-methyl-2-oxo-3-pyridinyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-N-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]-6-oxo-1H-pyridine-3-carboxamide
• SMILES: CC(C)n1c(-c2cc(C(=O)NCCCCNC(=O)COc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)c[nH]c2=O)nc2c1[C@H](c1ccc(Cl)cc1)N(c1cc(Cl)cn(C)c1=O)C2=O
• InChI: InChI=1S/C45H41Cl2N9O10/c1-22(2)54-37-35(45(65)55(30-18-26(47)20-53(3)43(30)63)36(37)23-9-11-25(46)12-10-23)52-38(54)28-17-24(19-50-40(28)60)39(59)49-16-5-4-15-48-33(58)21-66-31-8-6-7-27-34(31)44(64)56(42(27)62)29-13-14-32(57)51-41(29)61/h6-12,17-20,22,29,36H,4-5,13-16,21H2,1-3H3,(H,48,58)(H,49,59)(H,50,60)(H,51,57,61)/t29?,36-/m0/s1
• InChIKey: STUDHAUDNIYXGL-RDFKHQOOSA-N
• XLogP: 3.68
• TPSA: 243.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	938.78
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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 5-[(4S)-5-(5-chloro-1-methyl-2-oxo-3-pyridinyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-N-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]-6-oxo-1H-pyridine-3-carboxamide?

The IUPAC name of 5-[(4S)-5-(5-chloro-1-methyl-2-oxo-3-pyridinyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-N-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]-6-oxo-1H-pyridine-3-carboxamide (CID 171554903) is 5-[(4S)-5-(5-chloro-1-methyl-2-oxo-3-pyridinyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-N-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]-6-oxo-1H-pyridine-3-carboxamide.

What is the SMILES notation for 5-[(4S)-5-(5-chloro-1-methyl-2-oxo-3-pyridinyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-N-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]-6-oxo-1H-pyridine-3-carboxamide?

The canonical SMILES for 5-[(4S)-5-(5-chloro-1-methyl-2-oxo-3-pyridinyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-N-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]-6-oxo-1H-pyridine-3-carboxamide is CC(C)n1c(-c2cc(C(=O)NCCCCNC(=O)COc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)c[nH]c2=O)nc2c1[C@H](c1ccc(Cl)cc1)N(c1cc(Cl)cn(C)c1=O)C2=O.

What is the InChIKey of 5-[(4S)-5-(5-chloro-1-methyl-2-oxo-3-pyridinyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-N-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]-6-oxo-1H-pyridine-3-carboxamide?

The InChIKey is STUDHAUDNIYXGL-RDFKHQOOSA-N. The full InChI is InChI=1S/C45H41Cl2N9O10/c1-22(2)54-37-35(45(65)55(30-18-26(47)20-53(3)43(30)63)36(37)23-9-11-25(46)12-10-23)52-38(54)28-17-24(19-50-40(28)60)39(59)49-16-5-4-15-48-33(58)21-66-31-8-6-7-27-34(31)44(64)56(42(27)62)29-13-14-32(57)51-41(29)61/h6-12,17-20,22,29,36H,4-5,13-16,21H2,1-3H3,(H,48,58)(H,49,59)(H,50,60)(H,51,57,61)/t29?,36-/m0/s1.

What are the key properties of 5-[(4S)-5-(5-chloro-1-methyl-2-oxo-3-pyridinyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-N-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]-6-oxo-1H-pyridine-3-carboxamide?

5-[(4S)-5-(5-chloro-1-methyl-2-oxo-3-pyridinyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-N-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]-6-oxo-1H-pyridine-3-carboxamide has a molecular weight of 938.78 g/mol, XLogP of 3.68, 14 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4S)-5-(5-chloro-1-methyl-2-oxo-3-pyridinyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-N-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]-6-oxo-1H-pyridine-3-carboxamide is sourced from PubChem (CID 171554903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).