ethyl (4S)-4-(1,3-dioxoisoindol-2-yl)-5-methyl-3-oxo-2-(triphenyl-λ5-phosphanylidene)heptanoate

C36H34NO5P — CID 10817237

IUPACethyl (4S)-4-(1,3-dioxoisoindol-2-yl)-5-methyl-3-oxo-2-(triphenyl-λ5-phosphanylidene)heptanoate
SMILESCCOC(=O)C(C(=O)[C@H](C(C)CC)N1C(=O)c2ccccc2C1=O)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H34NO5P/c1-4-25(3)31(37-34(39)29-23-15-16-24-30(29)35(37)40)32(38)33(36(41)42-5-2)43(26-17-9-6-10-18-26,27-19-11-7-12-20-27)28-21-13-8-14-22-28/h6-25,31H,4-5H2,1-3H3/t25?,31-/m0/s1
InChIKeyAUUMMUNMLYGPNU-KHTLXAHUSA-N
MW591.64 g/mol
LogP5.00
Rot. Bonds10

About ethyl (4S)-4-(1,3-dioxoisoindol-2-yl)-5-methyl-3-oxo-2-(triphenyl-λ5-phosphanylidene)heptanoate

ethyl (4S)-4-(1,3-dioxoisoindol-2-yl)-5-methyl-3-oxo-2-(triphenyl-λ5-phosphanylidene)heptanoate (PubChem CID 10817237) has the molecular formula C36H34NO5P and a molecular weight of 591.64 g/mol. Its IUPAC name is ethyl (4S)-4-(1,3-dioxoisoindol-2-yl)-5-methyl-3-oxo-2-(triphenyl-λ5-phosphanylidene)heptanoate.

Molecular Properties

Compound Nameethyl (4S)-4-(1,3-dioxoisoindol-2-yl)-5-methyl-3-oxo-2-(triphenyl-λ5-phosphanylidene)heptanoate
PubChem CID10817237
Molecular FormulaC36H34NO5P
Molecular Weight591.64 g/mol
Exact Mass591.22
IUPAC Nameethyl (4S)-4-(1,3-dioxoisoindol-2-yl)-5-methyl-3-oxo-2-(triphenyl-λ5-phosphanylidene)heptanoate
SMILESCCOC(=O)C(C(=O)[C@H](C(C)CC)N1C(=O)c2ccccc2C1=O)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H34NO5P/c1-4-25(3)31(37-34(39)29-23-15-16-24-30(29)35(37)40)32(38)33(36(41)42-5-2)43(26-17-9-6-10-18-26,27-19-11-7-12-20-27)28-21-13-8-14-22-28/h6-25,31H,4-5H2,1-3H3/t25?,31-/m0/s1
InChIKeyAUUMMUNMLYGPNU-KHTLXAHUSA-N
XLogP5.00
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.64
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(2R,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoic acid
CID 774771
ethyl 2-(1,3-dioxoisoindol-2-yl)-3-phenylbutanoate
CID 135006822
phenacyl (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate
CID 8942442
5-O-tert-butyl 1-O-ethyl 2-methyl-3-oxo-4-(triphenyl-λ5-phosphanylidene)pentanedioate
CID 11005654
2-[(2R,3R)-1-[10-[(2R,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoyl]-1,7-dioxa-4,10-diazacyclododec-4-yl]-3-methyl-1-oxopentan-2-yl]isoindole-1,3-dione
CID 7073947
ethyl (2S,3R)-2-[(1,3-dioxoisoindol-2-yl)methyl]-3-hydroxybutanoate
CID 11779023
[(2S)-1-(ethylamino)-1-oxopropan-2-yl] (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate
CID 8942607
(4-bromo-3-methylphenyl) 2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate
CID 19170258
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate
CID 8942428
1-O-ethyl 5-O-methyl 2,4-dioxo-3-(triphenyl-lambda5-phosphanylidene)pentanedioate
CID 15261015
(2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide
CID 15513937
ethyl 3-oxo-5-phenyl-2-(triphenyl-λ5-phosphanylidene)pentanoate
CID 13076800

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-4-(1,3-dioxoisoindol-2-yl)-5-methyl-3-oxo-2-(triphenyl-λ5-phosphanylidene)heptanoate?
The IUPAC name of ethyl (4S)-4-(1,3-dioxoisoindol-2-yl)-5-methyl-3-oxo-2-(triphenyl-λ5-phosphanylidene)heptanoate (CID 10817237) is ethyl (4S)-4-(1,3-dioxoisoindol-2-yl)-5-methyl-3-oxo-2-(triphenyl-λ5-phosphanylidene)heptanoate.
What is the SMILES notation for ethyl (4S)-4-(1,3-dioxoisoindol-2-yl)-5-methyl-3-oxo-2-(triphenyl-λ5-phosphanylidene)heptanoate?
The canonical SMILES for ethyl (4S)-4-(1,3-dioxoisoindol-2-yl)-5-methyl-3-oxo-2-(triphenyl-λ5-phosphanylidene)heptanoate is CCOC(=O)C(C(=O)[C@H](C(C)CC)N1C(=O)c2ccccc2C1=O)=P(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl (4S)-4-(1,3-dioxoisoindol-2-yl)-5-methyl-3-oxo-2-(triphenyl-λ5-phosphanylidene)heptanoate?
The InChIKey is AUUMMUNMLYGPNU-KHTLXAHUSA-N. The full InChI is InChI=1S/C36H34NO5P/c1-4-25(3)31(37-34(39)29-23-15-16-24-30(29)35(37)40)32(38)33(36(41)42-5-2)43(26-17-9-6-10-18-26,27-19-11-7-12-20-27)28-21-13-8-14-22-28/h6-25,31H,4-5H2,1-3H3/t25?,31-/m0/s1.
What are the key properties of ethyl (4S)-4-(1,3-dioxoisoindol-2-yl)-5-methyl-3-oxo-2-(triphenyl-λ5-phosphanylidene)heptanoate?
ethyl (4S)-4-(1,3-dioxoisoindol-2-yl)-5-methyl-3-oxo-2-(triphenyl-λ5-phosphanylidene)heptanoate has a molecular weight of 591.64 g/mol, XLogP of 5.00, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-4-(1,3-dioxoisoindol-2-yl)-5-methyl-3-oxo-2-(triphenyl-λ5-phosphanylidene)heptanoate is sourced from PubChem (CID 10817237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).