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

C42H50ClN9O6S — CID 166714923

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

6-[2-[2-[[2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetyl]amino]ethoxy]ethylamino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hexanamide (PubChem CID 166714923) has the molecular formula C42H50ClN9O6S and a molecular weight of 844.44 g/mol. Its IUPAC name is 6-[2-[2-[[2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetyl]amino]ethoxy]ethylamino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hexanamide.

Molecular Properties

• Compound Name: 6-[2-[2-[[2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetyl]amino]ethoxy]ethylamino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hexanamide
• PubChem CID: 166714923
• Molecular Formula: C42H50ClN9O6S
• Molecular Weight: 844.44 g/mol
• Exact Mass: 843.33
• IUPAC Name: 6-[2-[2-[[2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetyl]amino]ethoxy]ethylamino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hexanamide
• SMILES: [H]/N=C(\C)N1/C(=N/[H])[C@H](CC(=O)NCCOCCNCCCCCC(=O)Nc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)N=C(c2ccc(Cl)cc2)c2c1sc(C)c2C
• InChI: InChI=1S/C42H50ClN9O6S/c1-24-25(2)59-42-37(24)38(27-11-13-28(43)14-12-27)49-32(39(45)52(42)26(3)44)22-36(55)47-19-21-58-20-18-46-17-6-4-5-10-34(53)48-31-9-7-8-29-30(31)23-51(41(29)57)33-15-16-35(54)50-40(33)56/h7-9,11-14,32-33,44-46H,4-6,10,15-23H2,1-3H3,(H,47,55)(H,48,53)(H,50,54,56)/b44-26+,45-39+/t32-,33?/m0/s1
• InChIKey: RDUWBLWSFXFZCQ-FOOUVEMCSA-N
• XLogP: 5.09
• TPSA: 209.24 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	844.44
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

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

The IUPAC name of 6-[2-[2-[[2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetyl]amino]ethoxy]ethylamino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hexanamide (CID 166714923) is 6-[2-[2-[[2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetyl]amino]ethoxy]ethylamino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hexanamide.

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

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

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

The InChIKey is RDUWBLWSFXFZCQ-FOOUVEMCSA-N. The full InChI is InChI=1S/C42H50ClN9O6S/c1-24-25(2)59-42-37(24)38(27-11-13-28(43)14-12-27)49-32(39(45)52(42)26(3)44)22-36(55)47-19-21-58-20-18-46-17-6-4-5-10-34(53)48-31-9-7-8-29-30(31)23-51(41(29)57)33-15-16-35(54)50-40(33)56/h7-9,11-14,32-33,44-46H,4-6,10,15-23H2,1-3H3,(H,47,55)(H,48,53)(H,50,54,56)/b44-26+,45-39+/t32-,33?/m0/s1.

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

6-[2-[2-[[2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetyl]amino]ethoxy]ethylamino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hexanamide has a molecular weight of 844.44 g/mol, XLogP of 5.09, 17 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[2-[[2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetyl]amino]ethoxy]ethylamino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hexanamide is sourced from PubChem (CID 166714923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).