4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-5-oxopentanoic acid;pentanedioyl dichloride

C36H34Cl2N6O13 — CID 162029231

IUPAC4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-5-oxopentanoic acid;pentanedioyl dichloride
SMILESNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.O=C(Cl)CCCC(=O)Cl.O=C(O)CCCC(=O)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C18H17N3O7.C13H11N3O4.C5H6Cl2O2/c22-12(5-2-6-14(24)25)19-10-4-1-3-9-15(10)18(28)21(17(9)27)11-7-8-13(23)20-16(11)26;14-7-3-1-2-6-10(7)13(20)16(12(6)19)8-4-5-9(17)15-11(8)18;6-4(8)2-1-3-5(7)9/h1,3-4,11H,2,5-8H2,(H,19,22)(H,24,25)(H,20,23,26);1-3,8H,4-5,14H2,(H,15,17,18);1-3H2
InChIKeyYVUJLPGZRPSFQF-UHFFFAOYSA-N
MW829.60 g/mol
LogP1.64
Rot. Bonds11

About 4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-5-oxopentanoic acid;pentanedioyl dichloride

4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-5-oxopentanoic acid;pentanedioyl dichloride (PubChem CID 162029231) has the molecular formula C36H34Cl2N6O13 and a molecular weight of 829.60 g/mol. Its IUPAC name is 4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-5-oxopentanoic acid;pentanedioyl dichloride.

Molecular Properties

Compound Name4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-5-oxopentanoic acid;pentanedioyl dichloride
PubChem CID162029231
Molecular FormulaC36H34Cl2N6O13
Molecular Weight829.60 g/mol
Exact Mass828.16
IUPAC Name4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-5-oxopentanoic acid;pentanedioyl dichloride
SMILESNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.O=C(Cl)CCCC(=O)Cl.O=C(O)CCCC(=O)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C18H17N3O7.C13H11N3O4.C5H6Cl2O2/c22-12(5-2-6-14(24)25)19-10-4-1-3-9-15(10)18(28)21(17(9)27)11-7-8-13(23)20-16(11)26;14-7-3-1-2-6-10(7)13(20)16(12(6)19)8-4-5-9(17)15-11(8)18;6-4(8)2-1-3-5(7)9/h1,3-4,11H,2,5-8H2,(H,19,22)(H,24,25)(H,20,23,26);1-3,8H,4-5,14H2,(H,15,17,18);1-3H2
InChIKeyYVUJLPGZRPSFQF-UHFFFAOYSA-N
XLogP1.64
TPSA293.66 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.60
LogP ≤ 51.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-amino-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]butanamide
CID 155292086
N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-5-hydroxypentanamide
CID 155292111
N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-6-hydroxyhexanamide
CID 155292112
5-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]-5-oxopentanoic acid
CID 156828353
4-(4-aminopiperidin-1-yl)-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]butanamide
CID 156865627
4-azido-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]butanamide
CID 155292467
methyl 4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-4-oxobutanoate
CID 10134792
N-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]-2-methoxyacetamide;sulfane
CID 157200020
3-[2-[2-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propanamide
CID 155292409
3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propanamide
CID 155292100
3-[2-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]ethoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propanamide
CID 155292408
4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 71499176

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-5-oxopentanoic acid;pentanedioyl dichloride?
The IUPAC name of 4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-5-oxopentanoic acid;pentanedioyl dichloride (CID 162029231) is 4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-5-oxopentanoic acid;pentanedioyl dichloride.
What is the SMILES notation for 4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-5-oxopentanoic acid;pentanedioyl dichloride?
The canonical SMILES for 4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-5-oxopentanoic acid;pentanedioyl dichloride is Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.O=C(Cl)CCCC(=O)Cl.O=C(O)CCCC(=O)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of 4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-5-oxopentanoic acid;pentanedioyl dichloride?
The InChIKey is YVUJLPGZRPSFQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O7.C13H11N3O4.C5H6Cl2O2/c22-12(5-2-6-14(24)25)19-10-4-1-3-9-15(10)18(28)21(17(9)27)11-7-8-13(23)20-16(11)26;14-7-3-1-2-6-10(7)13(20)16(12(6)19)8-4-5-9(17)15-11(8)18;6-4(8)2-1-3-5(7)9/h1,3-4,11H,2,5-8H2,(H,19,22)(H,24,25)(H,20,23,26);1-3,8H,4-5,14H2,(H,15,17,18);1-3H2.
What are the key properties of 4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-5-oxopentanoic acid;pentanedioyl dichloride?
4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-5-oxopentanoic acid;pentanedioyl dichloride has a molecular weight of 829.60 g/mol, XLogP of 1.64, 11 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-5-oxopentanoic acid;pentanedioyl dichloride is sourced from PubChem (CID 162029231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).