(2S)-4-[[11-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-10-oxoundecyl]amino]-2-methyl-4-oxobutanoic acid

C29H37N3O9 — CID 160655496

IUPAC(2S)-4-[[11-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-10-oxoundecyl]amino]-2-methyl-4-oxobutanoic acid
SMILESC[C@@H](CC(=O)NCCCCCCCCCC(=O)COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)O
InChIInChI=1S/C29H37N3O9/c1-18(29(39)40)16-24(35)30-15-8-6-4-2-3-5-7-10-19(33)17-41-22-12-9-11-20-25(22)28(38)32(27(20)37)21-13-14-23(34)31-26(21)36/h9,11-12,18,21H,2-8,10,13-17H2,1H3,(H,30,35)(H,39,40)(H,31,34,36)/t18-,21?/m0/s1
InChIKeyUJXBPSMCMHHHKP-YMXDCFFPSA-N
MW571.63 g/mol
LogP2.38
Rot. Bonds17

About (2S)-4-[[11-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-10-oxoundecyl]amino]-2-methyl-4-oxobutanoic acid

(2S)-4-[[11-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-10-oxoundecyl]amino]-2-methyl-4-oxobutanoic acid (PubChem CID 160655496) has the molecular formula C29H37N3O9 and a molecular weight of 571.63 g/mol. Its IUPAC name is (2S)-4-[[11-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-10-oxoundecyl]amino]-2-methyl-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-[[11-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-10-oxoundecyl]amino]-2-methyl-4-oxobutanoic acid
PubChem CID160655496
Molecular FormulaC29H37N3O9
Molecular Weight571.63 g/mol
Exact Mass571.25
IUPAC Name(2S)-4-[[11-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-10-oxoundecyl]amino]-2-methyl-4-oxobutanoic acid
SMILESC[C@@H](CC(=O)NCCCCCCCCCC(=O)COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)O
InChIInChI=1S/C29H37N3O9/c1-18(29(39)40)16-24(35)30-15-8-6-4-2-3-5-7-10-19(33)17-41-22-12-9-11-20-25(22)28(38)32(27(20)37)21-13-14-23(34)31-26(21)36/h9,11-12,18,21H,2-8,10,13-17H2,1H3,(H,30,35)(H,39,40)(H,31,34,36)/t18-,21?/m0/s1
InChIKeyUJXBPSMCMHHHKP-YMXDCFFPSA-N
XLogP2.38
TPSA176.25 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.63
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S)-4-[[11-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-10-oxoundecyl]amino]-2-methyl-4-oxobutanoic acid with MolForge

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Related Compounds

(2S)-8-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-2-methyl-4,7-dioxooctanoic acid
CID 161345888
12-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]dodecanoic acid
CID 168679816
6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]-N-methylhexanamide
CID 155279746
tert-butyl (2S)-9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-2-methyl-8-oxononanoate
CID 157241520
N-(11-aminoundecyl)-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide
CID 166910064
N-(10-aminodecyl)-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide;hydrochloride
CID 154612216
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-(11,11,11-trifluoro-2-oxoundecoxy)isoindole-1,3-dione
CID 158386851
2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[8-(2-methoxyethylamino)octyl]acetamide
CID 135177213
N-(5-aminopentyl)-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide;2,2,2-trifluoroacetic acid
CID 155982402
N-(8-aminooctyl)-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide;2,2,2-trifluoroacetic acid
CID 121411067
2-(butan-2-ylamino)-6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]-N-propan-2-ylhexanamide
CID 167027588

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[[11-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-10-oxoundecyl]amino]-2-methyl-4-oxobutanoic acid?
The IUPAC name of (2S)-4-[[11-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-10-oxoundecyl]amino]-2-methyl-4-oxobutanoic acid (CID 160655496) is (2S)-4-[[11-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-10-oxoundecyl]amino]-2-methyl-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-[[11-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-10-oxoundecyl]amino]-2-methyl-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-[[11-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-10-oxoundecyl]amino]-2-methyl-4-oxobutanoic acid is C[C@@H](CC(=O)NCCCCCCCCCC(=O)COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)O.
What is the InChIKey of (2S)-4-[[11-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-10-oxoundecyl]amino]-2-methyl-4-oxobutanoic acid?
The InChIKey is UJXBPSMCMHHHKP-YMXDCFFPSA-N. The full InChI is InChI=1S/C29H37N3O9/c1-18(29(39)40)16-24(35)30-15-8-6-4-2-3-5-7-10-19(33)17-41-22-12-9-11-20-25(22)28(38)32(27(20)37)21-13-14-23(34)31-26(21)36/h9,11-12,18,21H,2-8,10,13-17H2,1H3,(H,30,35)(H,39,40)(H,31,34,36)/t18-,21?/m0/s1.
What are the key properties of (2S)-4-[[11-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-10-oxoundecyl]amino]-2-methyl-4-oxobutanoic acid?
(2S)-4-[[11-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-10-oxoundecyl]amino]-2-methyl-4-oxobutanoic acid has a molecular weight of 571.63 g/mol, XLogP of 2.38, 17 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[[11-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-10-oxoundecyl]amino]-2-methyl-4-oxobutanoic acid is sourced from PubChem (CID 160655496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).