5-[2-[2-[2-[2-[[2-[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentanamide

C45H56ClN9O8S — CID 166715223

About 5-[2-[2-[2-[2-[[2-[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentanamide

5-[2-[2-[2-[2-[[2-[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentanamide (PubChem CID 166715223) has the molecular formula C45H56ClN9O8S and a molecular weight of 918.52 g/mol. Its IUPAC name is 5-[2-[2-[2-[2-[[2-[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentanamide.

Molecular Properties

• Compound Name: 5-[2-[2-[2-[2-[[2-[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentanamide
• PubChem CID: 166715223
• Molecular Formula: C45H56ClN9O8S
• Molecular Weight: 918.52 g/mol
• Exact Mass: 917.37
• IUPAC Name: 5-[2-[2-[2-[2-[[2-[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentanamide
• SMILES: [H]/N=C(\C)N1/C(=N/[H])C(CC(=O)NCCOCCOCCOCCNCCCCC(=O)Nc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)N=C(c2ccc(Cl)cc2)c2c1sc(C)c2C
• InChI: InChI=1S/C45H56ClN9O8S/c1-27-28(2)64-45-40(27)41(30-10-12-31(46)13-11-30)52-35(42(48)55(45)29(3)47)25-39(58)50-18-20-62-22-24-63-23-21-61-19-17-49-16-5-4-9-37(56)51-34-8-6-7-32-33(34)26-54(44(32)60)36-14-15-38(57)53-43(36)59/h6-8,10-13,35-36,47-49H,4-5,9,14-26H2,1-3H3,(H,50,58)(H,51,56)(H,53,57,59)/b47-29+,48-42+
• InChIKey: CXRDOXVSTUKJNE-AZSORRRCSA-N
• XLogP: 4.73
• TPSA: 227.70 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 22
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	918.52
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-[2-[2-[[2-[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentanamide?

The IUPAC name of 5-[2-[2-[2-[2-[[2-[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentanamide (CID 166715223) is 5-[2-[2-[2-[2-[[2-[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentanamide.

What is the SMILES notation for 5-[2-[2-[2-[2-[[2-[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentanamide?

The canonical SMILES for 5-[2-[2-[2-[2-[[2-[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentanamide is [H]/N=C(\C)N1/C(=N/[H])C(CC(=O)NCCOCCOCCOCCNCCCCC(=O)Nc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)N=C(c2ccc(Cl)cc2)c2c1sc(C)c2C.

What is the InChIKey of 5-[2-[2-[2-[2-[[2-[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentanamide?

The InChIKey is CXRDOXVSTUKJNE-AZSORRRCSA-N. The full InChI is InChI=1S/C45H56ClN9O8S/c1-27-28(2)64-45-40(27)41(30-10-12-31(46)13-11-30)52-35(42(48)55(45)29(3)47)25-39(58)50-18-20-62-22-24-63-23-21-61-19-17-49-16-5-4-9-37(56)51-34-8-6-7-32-33(34)26-54(44(32)60)36-14-15-38(57)53-43(36)59/h6-8,10-13,35-36,47-49H,4-5,9,14-26H2,1-3H3,(H,50,58)(H,51,56)(H,53,57,59)/b47-29+,48-42+.

What are the key properties of 5-[2-[2-[2-[2-[[2-[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentanamide?

5-[2-[2-[2-[2-[[2-[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentanamide has a molecular weight of 918.52 g/mol, XLogP of 4.73, 22 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[2-[2-[2-[[2-[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentanamide is sourced from PubChem (CID 166715223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).