N-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethoxy]ethoxy]ethyl]-2-[2-[5-[(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]acetamide

C39H39N7O10S2 — CID 135351936

IUPACN-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethoxy]ethoxy]ethyl]-2-[2-[5-[(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]acetamide
SMILESCC(C)N1C(=O)SC(=Cc2ccc(Sc3nc4ccccc4n3CC(=O)NCCOCCOCC(=O)Nc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)o2)C1=O
InChIInChI=1S/C39H39N7O10S2/c1-22(2)46-37(52)30(57-39(46)53)18-23-10-13-34(56-23)58-38-42-27-7-3-4-9-28(27)45(38)20-32(48)40-14-15-54-16-17-55-21-33(49)41-26-8-5-6-24-25(26)19-44(36(24)51)29-11-12-31(47)43-35(29)50/h3-10,13,18,22,29H,11-12,14-17,19-21H2,1-2H3,(H,40,48)(H,41,49)(H,43,47,50)
InChIKeyDMVKCRHSGILNEZ-UHFFFAOYSA-N
MW829.91 g/mol
LogP3.77
Rot. Bonds16

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-[(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-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-[(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]acetamide (PubChem CID 135351936) has the molecular formula C39H39N7O10S2 and a molecular weight of 829.91 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-[(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]acetamide.

Molecular Properties

Compound NameN-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethoxy]ethoxy]ethyl]-2-[2-[5-[(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]acetamide
PubChem CID135351936
Molecular FormulaC39H39N7O10S2
Molecular Weight829.91 g/mol
Exact Mass829.22
IUPAC NameN-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethoxy]ethoxy]ethyl]-2-[2-[5-[(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]acetamide
SMILESCC(C)N1C(=O)SC(=Cc2ccc(Sc3nc4ccccc4n3CC(=O)NCCOCCOCC(=O)Nc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)o2)C1=O
InChIInChI=1S/C39H39N7O10S2/c1-22(2)46-37(52)30(57-39(46)53)18-23-10-13-34(56-23)58-38-42-27-7-3-4-9-28(27)45(38)20-32(48)40-14-15-54-16-17-55-21-33(49)41-26-8-5-6-24-25(26)19-44(36(24)51)29-11-12-31(47)43-35(29)50/h3-10,13,18,22,29H,11-12,14-17,19-21H2,1-2H3,(H,40,48)(H,41,49)(H,43,47,50)
InChIKeyDMVKCRHSGILNEZ-UHFFFAOYSA-N
XLogP3.77
TPSA211.48 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.91
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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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-[(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-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-[(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]acetamide (CID 135351936) 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-[(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-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-[(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-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-[(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]acetamide is CC(C)N1C(=O)SC(=Cc2ccc(Sc3nc4ccccc4n3CC(=O)NCCOCCOCC(=O)Nc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)o2)C1=O.
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-[(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]acetamide?
The InChIKey is DMVKCRHSGILNEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39N7O10S2/c1-22(2)46-37(52)30(57-39(46)53)18-23-10-13-34(56-23)58-38-42-27-7-3-4-9-28(27)45(38)20-32(48)40-14-15-54-16-17-55-21-33(49)41-26-8-5-6-24-25(26)19-44(36(24)51)29-11-12-31(47)43-35(29)50/h3-10,13,18,22,29H,11-12,14-17,19-21H2,1-2H3,(H,40,48)(H,41,49)(H,43,47,50).
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-[(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-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-[(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]acetamide has a molecular weight of 829.91 g/mol, XLogP of 3.77, 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-[(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]acetamide is sourced from PubChem (CID 135351936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).