N-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethoxy]ethoxy]ethyl]-2-[2-[5-[(Z)-(3-oxo-2-propan-2-yl-7-oxa-4-thia-2-azabicyclo[4.1.0]heptan-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]acetamide

C40H41N7O10S2 — CID 145098833

About N-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethoxy]ethoxy]ethyl]-2-[2-[5-[(Z)-(3-oxo-2-propan-2-yl-7-oxa-4-thia-2-azabicyclo[4.1.0]heptan-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]acetamide

N-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethoxy]ethoxy]ethyl]-2-[2-[5-[(Z)-(3-oxo-2-propan-2-yl-7-oxa-4-thia-2-azabicyclo[4.1.0]heptan-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]acetamide (PubChem CID 145098833) has the molecular formula C40H41N7O10S2 and a molecular weight of 843.94 g/mol. Its IUPAC name is N-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethoxy]ethoxy]ethyl]-2-[2-[5-[(Z)-(3-oxo-2-propan-2-yl-7-oxa-4-thia-2-azabicyclo[4.1.0]heptan-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethoxy]ethoxy]ethyl]-2-[2-[5-[(Z)-(3-oxo-2-propan-2-yl-7-oxa-4-thia-2-azabicyclo[4.1.0]heptan-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]acetamide
• PubChem CID: 145098833
• Molecular Formula: C40H41N7O10S2
• Molecular Weight: 843.94 g/mol
• Exact Mass: 843.24
• IUPAC Name: N-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethoxy]ethoxy]ethyl]-2-[2-[5-[(Z)-(3-oxo-2-propan-2-yl-7-oxa-4-thia-2-azabicyclo[4.1.0]heptan-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]acetamide
• SMILES: CC(C)N1C(=O)S/C(=C\c2ccc(Sc3nc4ccccc4n3CC(=O)NCCOCCOCC(=O)Nc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)o2)C2OC21
• InChI: InChI=1S/C40H41N7O10S2/c1-22(2)47-38-35(57-38)30(58-40(47)53)18-23-10-13-34(56-23)59-39-43-27-7-3-4-9-28(27)46(39)20-32(49)41-14-15-54-16-17-55-21-33(50)42-26-8-5-6-24-25(26)19-45(37(24)52)29-11-12-31(48)44-36(29)51/h3-10,13,18,22,29,35,38H,11-12,14-17,19-21H2,1-2H3,(H,41,49)(H,42,50)(H,44,48,51)/b30-18-
• InChIKey: SLRZPKUFBGGXIM-YKQZZPSBSA-N
• XLogP: 3.97
• TPSA: 206.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	843.94
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethoxy]ethoxy]ethyl]-2-[2-[5-[(Z)-(3-oxo-2-propan-2-yl-7-oxa-4-thia-2-azabicyclo[4.1.0]heptan-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]acetamide?

The IUPAC name of N-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethoxy]ethoxy]ethyl]-2-[2-[5-[(Z)-(3-oxo-2-propan-2-yl-7-oxa-4-thia-2-azabicyclo[4.1.0]heptan-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]acetamide (CID 145098833) is N-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethoxy]ethoxy]ethyl]-2-[2-[5-[(Z)-(3-oxo-2-propan-2-yl-7-oxa-4-thia-2-azabicyclo[4.1.0]heptan-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]acetamide.

What is the SMILES notation for N-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethoxy]ethoxy]ethyl]-2-[2-[5-[(Z)-(3-oxo-2-propan-2-yl-7-oxa-4-thia-2-azabicyclo[4.1.0]heptan-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]acetamide?

The canonical SMILES for N-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethoxy]ethoxy]ethyl]-2-[2-[5-[(Z)-(3-oxo-2-propan-2-yl-7-oxa-4-thia-2-azabicyclo[4.1.0]heptan-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]acetamide is CC(C)N1C(=O)S/C(=C\c2ccc(Sc3nc4ccccc4n3CC(=O)NCCOCCOCC(=O)Nc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)o2)C2OC21.

What is the InChIKey of N-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethoxy]ethoxy]ethyl]-2-[2-[5-[(Z)-(3-oxo-2-propan-2-yl-7-oxa-4-thia-2-azabicyclo[4.1.0]heptan-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]acetamide?

The InChIKey is SLRZPKUFBGGXIM-YKQZZPSBSA-N. The full InChI is InChI=1S/C40H41N7O10S2/c1-22(2)47-38-35(57-38)30(58-40(47)53)18-23-10-13-34(56-23)59-39-43-27-7-3-4-9-28(27)46(39)20-32(49)41-14-15-54-16-17-55-21-33(50)42-26-8-5-6-24-25(26)19-45(37(24)52)29-11-12-31(48)44-36(29)51/h3-10,13,18,22,29,35,38H,11-12,14-17,19-21H2,1-2H3,(H,41,49)(H,42,50)(H,44,48,51)/b30-18-.

What are the key properties of N-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethoxy]ethoxy]ethyl]-2-[2-[5-[(Z)-(3-oxo-2-propan-2-yl-7-oxa-4-thia-2-azabicyclo[4.1.0]heptan-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]acetamide?

N-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethoxy]ethoxy]ethyl]-2-[2-[5-[(Z)-(3-oxo-2-propan-2-yl-7-oxa-4-thia-2-azabicyclo[4.1.0]heptan-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]acetamide has a molecular weight of 843.94 g/mol, XLogP of 3.97, 16 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethoxy]ethoxy]ethyl]-2-[2-[5-[(Z)-(3-oxo-2-propan-2-yl-7-oxa-4-thia-2-azabicyclo[4.1.0]heptan-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]acetamide is sourced from PubChem (CID 145098833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).