[2-[(1-amino-3-oxoisoindol-5-yl)amino]-1-[4-[3-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)carbamoyl]phenyl]-3-oxomorpholin-2-yl]-2-oxoethyl] acetate

C30H32N6O8 — CID 77249217

IUPAC[2-[(1-amino-3-oxoisoindol-5-yl)amino]-1-[4-[3-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)carbamoyl]phenyl]-3-oxomorpholin-2-yl]-2-oxoethyl] acetate
SMILESCC(=O)OC(C(=O)Nc1ccc2c(c1)C(=O)N=C2N)C1OCCN(c2cccc(C(=O)N(C)CC(=O)N3CCCC3)c2)C1=O
InChIInChI=1S/C30H32N6O8/c1-17(37)44-24(28(40)32-19-8-9-21-22(15-19)27(39)33-26(21)31)25-30(42)36(12-13-43-25)20-7-5-6-18(14-20)29(41)34(2)16-23(38)35-10-3-4-11-35/h5-9,14-15,24-25H,3-4,10-13,16H2,1-2H3,(H,32,40)(H2,31,33,39)
InChIKeyYOGFRNWCOMPKAP-UHFFFAOYSA-N
MW604.62 g/mol
LogP0.54
Rot. Bonds8

About [2-[(1-amino-3-oxoisoindol-5-yl)amino]-1-[4-[3-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)carbamoyl]phenyl]-3-oxomorpholin-2-yl]-2-oxoethyl] acetate

[2-[(1-amino-3-oxoisoindol-5-yl)amino]-1-[4-[3-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)carbamoyl]phenyl]-3-oxomorpholin-2-yl]-2-oxoethyl] acetate (PubChem CID 77249217) has the molecular formula C30H32N6O8 and a molecular weight of 604.62 g/mol. Its IUPAC name is [2-[(1-amino-3-oxoisoindol-5-yl)amino]-1-[4-[3-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)carbamoyl]phenyl]-3-oxomorpholin-2-yl]-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-[(1-amino-3-oxoisoindol-5-yl)amino]-1-[4-[3-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)carbamoyl]phenyl]-3-oxomorpholin-2-yl]-2-oxoethyl] acetate
PubChem CID77249217
Molecular FormulaC30H32N6O8
Molecular Weight604.62 g/mol
Exact Mass604.23
IUPAC Name[2-[(1-amino-3-oxoisoindol-5-yl)amino]-1-[4-[3-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)carbamoyl]phenyl]-3-oxomorpholin-2-yl]-2-oxoethyl] acetate
SMILESCC(=O)OC(C(=O)Nc1ccc2c(c1)C(=O)N=C2N)C1OCCN(c2cccc(C(=O)N(C)CC(=O)N3CCCC3)c2)C1=O
InChIInChI=1S/C30H32N6O8/c1-17(37)44-24(28(40)32-19-8-9-21-22(15-19)27(39)33-26(21)31)25-30(42)36(12-13-43-25)20-7-5-6-18(14-20)29(41)34(2)16-23(38)35-10-3-4-11-35/h5-9,14-15,24-25H,3-4,10-13,16H2,1-2H3,(H,32,40)(H2,31,33,39)
InChIKeyYOGFRNWCOMPKAP-UHFFFAOYSA-N
XLogP0.54
TPSA181.01 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.62
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [2-[(1-amino-3-oxoisoindol-5-yl)amino]-1-[4-[3-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)carbamoyl]phenyl]-3-oxomorpholin-2-yl]-2-oxoethyl] acetate with MolForge

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Related Compounds

N-(1-amino-3H-isoindol-5-yl)-2-[(2R)-4-[4-fluoro-3-(morpholine-4-carbonyl)phenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetamide
CID 67222893
ethyl 2-[4-[[(5R)-3-[4-(N'-benzoylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate
CID 9983169
ethyl 3-[4-[[(5S)-3-[4-(N'-benzoylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate
CID 44317683
ethyl 3-[4-[[(5R)-3-[4-(N'-benzoylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate
CID 44318041
tert-butyl 2-[4-[[(5R)-3-[4-(N'-benzoylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate
CID 44460347
tert-butyl 3-[4-[[3-[4-(N'-benzoylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate
CID 22435218
ethyl 2-[4-[[(5S)-3-[4-(N'-benzoylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate
CID 44318026
(2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-3-oxo-4-[3-oxo-2-(2,2,2-trifluoroethyl)-1H-isoindol-5-yl]morpholin-2-yl]acetamide
CID 46223994
(2R)-N-(1-amino-3H-isoindol-5-yl)-2-[(2R)-4-[3-fluoro-5-(morpholine-4-carbonyl)phenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetamide
CID 58181441
(2R)-N-(1-amino-3H-isoindol-5-yl)-2-[(2R)-4-[4-fluoro-3-(morpholine-4-carbonyl)phenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetamide
CID 58181526
5-[(2R)-2-[(1R)-2-[(1-amino-3H-isoindol-5-yl)amino]-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]-2-fluoro-N,N-dimethylbenzamide
CID 58181540
3-[(2R)-2-[(1R)-2-[(1-amino-3H-isoindol-5-yl)amino]-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]-5-fluoro-N,N-dimethylbenzamide
CID 58181663

Frequently Asked Questions

What is the IUPAC name of [2-[(1-amino-3-oxoisoindol-5-yl)amino]-1-[4-[3-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)carbamoyl]phenyl]-3-oxomorpholin-2-yl]-2-oxoethyl] acetate?
The IUPAC name of [2-[(1-amino-3-oxoisoindol-5-yl)amino]-1-[4-[3-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)carbamoyl]phenyl]-3-oxomorpholin-2-yl]-2-oxoethyl] acetate (CID 77249217) is [2-[(1-amino-3-oxoisoindol-5-yl)amino]-1-[4-[3-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)carbamoyl]phenyl]-3-oxomorpholin-2-yl]-2-oxoethyl] acetate.
What is the SMILES notation for [2-[(1-amino-3-oxoisoindol-5-yl)amino]-1-[4-[3-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)carbamoyl]phenyl]-3-oxomorpholin-2-yl]-2-oxoethyl] acetate?
The canonical SMILES for [2-[(1-amino-3-oxoisoindol-5-yl)amino]-1-[4-[3-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)carbamoyl]phenyl]-3-oxomorpholin-2-yl]-2-oxoethyl] acetate is CC(=O)OC(C(=O)Nc1ccc2c(c1)C(=O)N=C2N)C1OCCN(c2cccc(C(=O)N(C)CC(=O)N3CCCC3)c2)C1=O.
What is the InChIKey of [2-[(1-amino-3-oxoisoindol-5-yl)amino]-1-[4-[3-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)carbamoyl]phenyl]-3-oxomorpholin-2-yl]-2-oxoethyl] acetate?
The InChIKey is YOGFRNWCOMPKAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N6O8/c1-17(37)44-24(28(40)32-19-8-9-21-22(15-19)27(39)33-26(21)31)25-30(42)36(12-13-43-25)20-7-5-6-18(14-20)29(41)34(2)16-23(38)35-10-3-4-11-35/h5-9,14-15,24-25H,3-4,10-13,16H2,1-2H3,(H,32,40)(H2,31,33,39).
What are the key properties of [2-[(1-amino-3-oxoisoindol-5-yl)amino]-1-[4-[3-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)carbamoyl]phenyl]-3-oxomorpholin-2-yl]-2-oxoethyl] acetate?
[2-[(1-amino-3-oxoisoindol-5-yl)amino]-1-[4-[3-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)carbamoyl]phenyl]-3-oxomorpholin-2-yl]-2-oxoethyl] acetate has a molecular weight of 604.62 g/mol, XLogP of 0.54, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-amino-3-oxoisoindol-5-yl)amino]-1-[4-[3-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)carbamoyl]phenyl]-3-oxomorpholin-2-yl]-2-oxoethyl] acetate is sourced from PubChem (CID 77249217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).