2-[(2S,4S)-1,5-bis(3,4-dimethoxyphenyl)-4-(1,3-dioxoisoindol-2-yl)-3-oxo-1,5-diphenylpentan-2-yl]isoindole-1,3-dione

C49H40N2O9 — CID 70363603

IUPAC2-[(2S,4S)-1,5-bis(3,4-dimethoxyphenyl)-4-(1,3-dioxoisoindol-2-yl)-3-oxo-1,5-diphenylpentan-2-yl]isoindole-1,3-dione
SMILESCOc1ccc(C(c2ccccc2)[C@@H](C(=O)[C@H](C(c2ccccc2)c2ccc(OC)c(OC)c2)N2C(=O)c3ccccc3C2=O)N2C(=O)c3ccccc3C2=O)cc1OC
InChIInChI=1S/C49H40N2O9/c1-57-37-25-23-31(27-39(37)59-3)41(29-15-7-5-8-16-29)43(50-46(53)33-19-11-12-20-34(33)47(50)54)45(52)44(51-48(55)35-21-13-14-22-36(35)49(51)56)42(30-17-9-6-10-18-30)32-24-26-38(58-2)40(28-32)60-4/h5-28,41-44H,1-4H3/t41?,42?,43-,44-/m0/s1
InChIKeyAPKFNZUSMKPXFU-HHRXABRNSA-N
MW800.86 g/mol
LogP7.58
Rot. Bonds14

About 2-[(2S,4S)-1,5-bis(3,4-dimethoxyphenyl)-4-(1,3-dioxoisoindol-2-yl)-3-oxo-1,5-diphenylpentan-2-yl]isoindole-1,3-dione

2-[(2S,4S)-1,5-bis(3,4-dimethoxyphenyl)-4-(1,3-dioxoisoindol-2-yl)-3-oxo-1,5-diphenylpentan-2-yl]isoindole-1,3-dione (PubChem CID 70363603) has the molecular formula C49H40N2O9 and a molecular weight of 800.86 g/mol. Its IUPAC name is 2-[(2S,4S)-1,5-bis(3,4-dimethoxyphenyl)-4-(1,3-dioxoisoindol-2-yl)-3-oxo-1,5-diphenylpentan-2-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(2S,4S)-1,5-bis(3,4-dimethoxyphenyl)-4-(1,3-dioxoisoindol-2-yl)-3-oxo-1,5-diphenylpentan-2-yl]isoindole-1,3-dione
PubChem CID70363603
Molecular FormulaC49H40N2O9
Molecular Weight800.86 g/mol
Exact Mass800.27
IUPAC Name2-[(2S,4S)-1,5-bis(3,4-dimethoxyphenyl)-4-(1,3-dioxoisoindol-2-yl)-3-oxo-1,5-diphenylpentan-2-yl]isoindole-1,3-dione
SMILESCOc1ccc(C(c2ccccc2)[C@@H](C(=O)[C@H](C(c2ccccc2)c2ccc(OC)c(OC)c2)N2C(=O)c3ccccc3C2=O)N2C(=O)c3ccccc3C2=O)cc1OC
InChIInChI=1S/C49H40N2O9/c1-57-37-25-23-31(27-39(37)59-3)41(29-15-7-5-8-16-29)43(50-46(53)33-19-11-12-20-34(33)47(50)54)45(52)44(51-48(55)35-21-13-14-22-36(35)49(51)56)42(30-17-9-6-10-18-30)32-24-26-38(58-2)40(28-32)60-4/h5-28,41-44H,1-4H3/t41?,42?,43-,44-/m0/s1
InChIKeyAPKFNZUSMKPXFU-HHRXABRNSA-N
XLogP7.58
TPSA128.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.86
LogP ≤ 57.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(S)-(3,4-dimethoxyphenyl)-phenylmethanol
CID 7154230
N-benzyl-3-(3,4-dimethoxyphenyl)-3-(1,3-dioxoisoindol-2-yl)propanamide
CID 10694592
2-(1,3-dioxoisoindol-2-yl)-N-fluoro-3-(4-methylphenyl)-3-phenylpropanamide
CID 153453932
2-(2,5-dimethyl-4-oxohexan-3-yl)isoindole-1,3-dione
CID 70891240
1-[(3,4-dimethoxyphenyl)-phenylmethyl]pyrrolidine-2,5-dione
CID 25180390
2-[(4S,6S)-1,9-bis(3,4-dimethoxyphenyl)-6-(1,3-dioxoisoindol-2-yl)-2,8-dimethyl-5-oxononan-4-yl]isoindole-1,3-dione
CID 70363596
methyl (2S,3S)-3-(3,4-diacetyloxyphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-hydroxypropanoate
CID 102330547
(2S,3S)-N-(3-chloro-4-methoxyphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanamide
CID 7783028
3-(1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)-N-hydroxypropanamide
CID 162114857
2-[1-(3-ethoxy-4-methoxyphenyl)-3-hydroxybutyl]isoindole-1,3-dione
CID 141117216
N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2,2-diphenylacetamide
CID 1325933
2-[(1S)-2-amino-1-(3-ethoxy-4-methoxyphenyl)ethyl]isoindole-1,3-dione
CID 67991542

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4S)-1,5-bis(3,4-dimethoxyphenyl)-4-(1,3-dioxoisoindol-2-yl)-3-oxo-1,5-diphenylpentan-2-yl]isoindole-1,3-dione?
The IUPAC name of 2-[(2S,4S)-1,5-bis(3,4-dimethoxyphenyl)-4-(1,3-dioxoisoindol-2-yl)-3-oxo-1,5-diphenylpentan-2-yl]isoindole-1,3-dione (CID 70363603) is 2-[(2S,4S)-1,5-bis(3,4-dimethoxyphenyl)-4-(1,3-dioxoisoindol-2-yl)-3-oxo-1,5-diphenylpentan-2-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(2S,4S)-1,5-bis(3,4-dimethoxyphenyl)-4-(1,3-dioxoisoindol-2-yl)-3-oxo-1,5-diphenylpentan-2-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[(2S,4S)-1,5-bis(3,4-dimethoxyphenyl)-4-(1,3-dioxoisoindol-2-yl)-3-oxo-1,5-diphenylpentan-2-yl]isoindole-1,3-dione is COc1ccc(C(c2ccccc2)[C@@H](C(=O)[C@H](C(c2ccccc2)c2ccc(OC)c(OC)c2)N2C(=O)c3ccccc3C2=O)N2C(=O)c3ccccc3C2=O)cc1OC.
What is the InChIKey of 2-[(2S,4S)-1,5-bis(3,4-dimethoxyphenyl)-4-(1,3-dioxoisoindol-2-yl)-3-oxo-1,5-diphenylpentan-2-yl]isoindole-1,3-dione?
The InChIKey is APKFNZUSMKPXFU-HHRXABRNSA-N. The full InChI is InChI=1S/C49H40N2O9/c1-57-37-25-23-31(27-39(37)59-3)41(29-15-7-5-8-16-29)43(50-46(53)33-19-11-12-20-34(33)47(50)54)45(52)44(51-48(55)35-21-13-14-22-36(35)49(51)56)42(30-17-9-6-10-18-30)32-24-26-38(58-2)40(28-32)60-4/h5-28,41-44H,1-4H3/t41?,42?,43-,44-/m0/s1.
What are the key properties of 2-[(2S,4S)-1,5-bis(3,4-dimethoxyphenyl)-4-(1,3-dioxoisoindol-2-yl)-3-oxo-1,5-diphenylpentan-2-yl]isoindole-1,3-dione?
2-[(2S,4S)-1,5-bis(3,4-dimethoxyphenyl)-4-(1,3-dioxoisoindol-2-yl)-3-oxo-1,5-diphenylpentan-2-yl]isoindole-1,3-dione has a molecular weight of 800.86 g/mol, XLogP of 7.58, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4S)-1,5-bis(3,4-dimethoxyphenyl)-4-(1,3-dioxoisoindol-2-yl)-3-oxo-1,5-diphenylpentan-2-yl]isoindole-1,3-dione is sourced from PubChem (CID 70363603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).