tert-butyl 3-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentanoylamino]propanoate;3-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentanoylamino]propanoic acid

C46H54N6O16 — CID 167677444

IUPACtert-butyl 3-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentanoylamino]propanoate;3-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentanoylamino]propanoic acid
SMILESCC(C)(C)OC(=O)CCNC(=O)CCCCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.O=C(O)CCNC(=O)CCCCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C25H31N3O8.C21H23N3O8/c1-25(2,3)36-20(31)12-13-26-18(29)9-4-5-14-35-17-8-6-7-15-21(17)24(34)28(23(15)33)16-10-11-19(30)27-22(16)32;25-15(22-10-9-17(27)28)6-1-2-11-32-14-5-3-4-12-18(14)21(31)24(20(12)30)13-7-8-16(26)23-19(13)29/h6-8,16H,4-5,9-14H2,1-3H3,(H,26,29)(H,27,30,32);3-5,13H,1-2,6-11H2,(H,22,25)(H,27,28)(H,23,26,29)
InChIKeyVAIUOTRZZYRALH-UHFFFAOYSA-N
MW946.96 g/mol
LogP1.71
Rot. Bonds20

About tert-butyl 3-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentanoylamino]propanoate;3-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentanoylamino]propanoic acid

tert-butyl 3-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentanoylamino]propanoate;3-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentanoylamino]propanoic acid (PubChem CID 167677444) has the molecular formula C46H54N6O16 and a molecular weight of 946.96 g/mol. Its IUPAC name is tert-butyl 3-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentanoylamino]propanoate;3-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentanoylamino]propanoic acid.

Molecular Properties

Compound Nametert-butyl 3-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentanoylamino]propanoate;3-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentanoylamino]propanoic acid
PubChem CID167677444
Molecular FormulaC46H54N6O16
Molecular Weight946.96 g/mol
Exact Mass946.36
IUPAC Nametert-butyl 3-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentanoylamino]propanoate;3-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentanoylamino]propanoic acid
SMILESCC(C)(C)OC(=O)CCNC(=O)CCCCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.O=C(O)CCNC(=O)CCCCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C25H31N3O8.C21H23N3O8/c1-25(2,3)36-20(31)12-13-26-18(29)9-4-5-14-35-17-8-6-7-15-21(17)24(34)28(23(15)33)16-10-11-19(30)27-22(16)32;25-15(22-10-9-17(27)28)6-1-2-11-32-14-5-3-4-12-18(14)21(31)24(20(12)30)13-7-8-16(26)23-19(13)29/h6-8,16H,4-5,9-14H2,1-3H3,(H,26,29)(H,27,30,32);3-5,13H,1-2,6-11H2,(H,22,25)(H,27,28)(H,23,26,29)
InChIKeyVAIUOTRZZYRALH-UHFFFAOYSA-N
XLogP1.71
TPSA307.36 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds20
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500946.96
LogP ≤ 51.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze tert-butyl 3-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentanoylamino]propanoate;3-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentanoylamino]propanoic acid with MolForge

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Related Compounds

tert-butyl 3-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentanoylamino]propanoate
CID 166007652
3-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentanoylamino]propanoic acid
CID 166007679
tert-butyl 3-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyheptoxy]propanoate
CID 166007620
5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentanoic acid;methane
CID 159948017
tert-butyl 2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxybutoxy]acetate
CID 167164099
tert-butyl 3-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexoxy]propanoate;3-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexoxy]propanoic acid;methane;2,2,2-trifluoroacetaldehyde
CID 167705202
12-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]dodecanoic acid
CID 168679816
tert-butyl N-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]carbamate
CID 131999803
2-(2,6-dioxopiperidin-3-yl)-4-(11-oxododecoxy)isoindole-1,3-dione
CID 170374507
deuterio(fluoro)methane;5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentanal;5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentanoic acid
CID 167639947
deuterio(fluoro)methane;6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexanal;6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexanoic acid
CID 167550970
tert-butyl 5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentanoate
CID 146410711

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentanoylamino]propanoate;3-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentanoylamino]propanoic acid?
The IUPAC name of tert-butyl 3-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentanoylamino]propanoate;3-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentanoylamino]propanoic acid (CID 167677444) is tert-butyl 3-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentanoylamino]propanoate;3-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentanoylamino]propanoic acid.
What is the SMILES notation for tert-butyl 3-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentanoylamino]propanoate;3-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentanoylamino]propanoic acid?
The canonical SMILES for tert-butyl 3-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentanoylamino]propanoate;3-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentanoylamino]propanoic acid is CC(C)(C)OC(=O)CCNC(=O)CCCCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.O=C(O)CCNC(=O)CCCCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of tert-butyl 3-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentanoylamino]propanoate;3-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentanoylamino]propanoic acid?
The InChIKey is VAIUOTRZZYRALH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O8.C21H23N3O8/c1-25(2,3)36-20(31)12-13-26-18(29)9-4-5-14-35-17-8-6-7-15-21(17)24(34)28(23(15)33)16-10-11-19(30)27-22(16)32;25-15(22-10-9-17(27)28)6-1-2-11-32-14-5-3-4-12-18(14)21(31)24(20(12)30)13-7-8-16(26)23-19(13)29/h6-8,16H,4-5,9-14H2,1-3H3,(H,26,29)(H,27,30,32);3-5,13H,1-2,6-11H2,(H,22,25)(H,27,28)(H,23,26,29).
What are the key properties of tert-butyl 3-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentanoylamino]propanoate;3-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentanoylamino]propanoic acid?
tert-butyl 3-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentanoylamino]propanoate;3-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentanoylamino]propanoic acid has a molecular weight of 946.96 g/mol, XLogP of 1.71, 20 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentanoylamino]propanoate;3-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentanoylamino]propanoic acid is sourced from PubChem (CID 167677444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).