3-[7-[3-[2-(2-aminoethoxy)ethoxy]-2-oxopropyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;N-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-oxopropoxy]ethoxy]ethyl]-2-[2-[5-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]acetamide — IUPAC name, SMILES, InChIKey & properties

Name: 3-[7-[3-[2-(2-aminoethoxy)ethoxy]-2-oxopropyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;N-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-oxopropoxy]ethoxy]ethyl]-2-[2-[5-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]acetamide — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 3-[7-[3-[2-(2-aminoethoxy)ethoxy]-2-oxopropyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;N-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-oxopropoxy]ethoxy]ethyl]-2-[2-[5-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]acetamide

3-[7-[3-[2-(2-aminoethoxy)ethoxy]-2-oxopropyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;N-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-oxopropoxy]ethoxy]ethyl]-2-[2-[5-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]acetamide (PubChem CID 159181893) has the molecular formula C73H78N12O19S2 and a molecular weight of 1491.63 g/mol. Its IUPAC name is 3-[7-[3-[2-(2-aminoethoxy)ethoxy]-2-oxopropyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;N-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-oxopropoxy]ethoxy]ethyl]-2-[2-[5-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]acetamide.

Molecular Properties

Compound Name	3-[7-[3-[2-(2-aminoethoxy)ethoxy]-2-oxopropyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;N-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-oxopropoxy]ethoxy]ethyl]-2-[2-[5-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]acetamide
PubChem CID	159181893
Molecular Formula	C73H78N12O19S2
Molecular Weight	1491.63 g/mol
Exact Mass	1490.49
IUPAC Name	3-[7-[3-[2-(2-aminoethoxy)ethoxy]-2-oxopropyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;N-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-oxopropoxy]ethoxy]ethyl]-2-[2-[5-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]acetamide
SMILES	CC(C)N1C(=O)S/C(=C\c2ccc(Sc3nc4ccccc4n3CC(=O)NCCOCCOCC(=O)Cc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)o2)C1=O.NCCOCCOCC(=O)Cc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O.Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O
InChI	InChI=1S/C40H40N6O10S2.C20H25N3O6.C13H13N3O3/c1-23(2)46-38(52)32(57-40(46)53)19-26-10-13-35(56-26)58-39-42-29-8-3-4-9-30(29)45(39)21-34(49)41-14-15-54-16-17-55-22-25(47)18-24-6-5-7-27-28(24)20-44(37(27)51)31-11-12-33(48)43-36(31)50;21-6-7-28-8-9-29-12-14(24)10-13-2-1-3-15-16(13)11-23(20(15)27)17-4-5-18(25)22-19(17)26;14-9-3-1-2-7-8(9)6-16(13(7)19)10-4-5-11(17)15-12(10)18/h3-10,13,19,23,31H,11-12,14-18,20-22H2,1-2H3,(H,41,49)(H,43,48,50);1-3,17H,4-12,21H2,(H,22,25,26);1-3,10H,4-6,14H2,(H,15,17,18)/b32-19-;;
InChIKey	KMZQWGVEATUNEI-RRCMBHHWSA-N
XLogP	3.53
TPSA	419.98 Å²
H-Bond Donors	6
H-Bond Acceptors	25
Rotatable Bonds	28
Heavy Atoms	106
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1491.63
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Analyze 3-[7-[3-[2-(2-aminoethoxy)ethoxy]-2-oxopropyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;N-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-oxopropoxy]ethoxy]ethyl]-2-[2-[5-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[7-[3-[2-(2-aminoethoxy)ethoxy]-2-oxopropyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;N-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-oxopropoxy]ethoxy]ethyl]-2-[2-[5-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]acetamide?

The IUPAC name of 3-[7-[3-[2-(2-aminoethoxy)ethoxy]-2-oxopropyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;N-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-oxopropoxy]ethoxy]ethyl]-2-[2-[5-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]acetamide (CID 159181893) is 3-[7-[3-[2-(2-aminoethoxy)ethoxy]-2-oxopropyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;N-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-oxopropoxy]ethoxy]ethyl]-2-[2-[5-[(Z)-(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 3-[7-[3-[2-(2-aminoethoxy)ethoxy]-2-oxopropyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;N-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-oxopropoxy]ethoxy]ethyl]-2-[2-[5-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]acetamide?

The canonical SMILES for 3-[7-[3-[2-(2-aminoethoxy)ethoxy]-2-oxopropyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;N-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-oxopropoxy]ethoxy]ethyl]-2-[2-[5-[(Z)-(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)S/C(=C\c2ccc(Sc3nc4ccccc4n3CC(=O)NCCOCCOCC(=O)Cc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)o2)C1=O.NCCOCCOCC(=O)Cc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O.Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O.

What is the InChIKey of 3-[7-[3-[2-(2-aminoethoxy)ethoxy]-2-oxopropyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;N-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-oxopropoxy]ethoxy]ethyl]-2-[2-[5-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]acetamide?

The InChIKey is KMZQWGVEATUNEI-RRCMBHHWSA-N. The full InChI is InChI=1S/C40H40N6O10S2.C20H25N3O6.C13H13N3O3/c1-23(2)46-38(52)32(57-40(46)53)19-26-10-13-35(56-26)58-39-42-29-8-3-4-9-30(29)45(39)21-34(49)41-14-15-54-16-17-55-22-25(47)18-24-6-5-7-27-28(24)20-44(37(27)51)31-11-12-33(48)43-36(31)50;21-6-7-28-8-9-29-12-14(24)10-13-2-1-3-15-16(13)11-23(20(15)27)17-4-5-18(25)22-19(17)26;14-9-3-1-2-7-8(9)6-16(13(7)19)10-4-5-11(17)15-12(10)18/h3-10,13,19,23,31H,11-12,14-18,20-22H2,1-2H3,(H,41,49)(H,43,48,50);1-3,17H,4-12,21H2,(H,22,25,26);1-3,10H,4-6,14H2,(H,15,17,18)/b32-19-;;.

What are the key properties of 3-[7-[3-[2-(2-aminoethoxy)ethoxy]-2-oxopropyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;N-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-oxopropoxy]ethoxy]ethyl]-2-[2-[5-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]acetamide?

Where does this data come from?

All data for 3-[7-[3-[2-(2-aminoethoxy)ethoxy]-2-oxopropyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;N-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-oxopropoxy]ethoxy]ethyl]-2-[2-[5-[(Z)-(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 159181893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).