[2-(2-aminopropanoyloxy)-2-[8-carbamoyl-6-[2-methyl-3-(5-methyl-3-oxo-1H-isoindol-2-yl)phenyl]-9H-carbazol-2-yl]ethyl] 2-aminopropanoate

C37H37N5O6 — CID 56925109

IUPAC[2-(2-aminopropanoyloxy)-2-[8-carbamoyl-6-[2-methyl-3-(5-methyl-3-oxo-1H-isoindol-2-yl)phenyl]-9H-carbazol-2-yl]ethyl] 2-aminopropanoate
SMILESCc1ccc2c(c1)C(=O)N(c1cccc(-c3cc(C(N)=O)c4[nH]c5cc(C(COC(=O)C(C)N)OC(=O)C(C)N)ccc5c4c3)c1C)C2
InChIInChI=1S/C37H37N5O6/c1-18-8-9-23-16-42(35(44)27(23)12-18)31-7-5-6-25(19(31)2)24-13-28-26-11-10-22(15-30(26)41-33(28)29(14-24)34(40)43)32(48-37(46)21(4)39)17-47-36(45)20(3)38/h5-15,20-21,32,41H,16-17,38-39H2,1-4H3,(H2,40,43)
InChIKeyXEUYNTKTKNRANG-UHFFFAOYSA-N
MW647.73 g/mol
LogP4.69
Rot. Bonds9

About [2-(2-aminopropanoyloxy)-2-[8-carbamoyl-6-[2-methyl-3-(5-methyl-3-oxo-1H-isoindol-2-yl)phenyl]-9H-carbazol-2-yl]ethyl] 2-aminopropanoate

[2-(2-aminopropanoyloxy)-2-[8-carbamoyl-6-[2-methyl-3-(5-methyl-3-oxo-1H-isoindol-2-yl)phenyl]-9H-carbazol-2-yl]ethyl] 2-aminopropanoate (PubChem CID 56925109) has the molecular formula C37H37N5O6 and a molecular weight of 647.73 g/mol. Its IUPAC name is [2-(2-aminopropanoyloxy)-2-[8-carbamoyl-6-[2-methyl-3-(5-methyl-3-oxo-1H-isoindol-2-yl)phenyl]-9H-carbazol-2-yl]ethyl] 2-aminopropanoate.

Molecular Properties

Compound Name[2-(2-aminopropanoyloxy)-2-[8-carbamoyl-6-[2-methyl-3-(5-methyl-3-oxo-1H-isoindol-2-yl)phenyl]-9H-carbazol-2-yl]ethyl] 2-aminopropanoate
PubChem CID56925109
Molecular FormulaC37H37N5O6
Molecular Weight647.73 g/mol
Exact Mass647.27
IUPAC Name[2-(2-aminopropanoyloxy)-2-[8-carbamoyl-6-[2-methyl-3-(5-methyl-3-oxo-1H-isoindol-2-yl)phenyl]-9H-carbazol-2-yl]ethyl] 2-aminopropanoate
SMILESCc1ccc2c(c1)C(=O)N(c1cccc(-c3cc(C(N)=O)c4[nH]c5cc(C(COC(=O)C(C)N)OC(=O)C(C)N)ccc5c4c3)c1C)C2
InChIInChI=1S/C37H37N5O6/c1-18-8-9-23-16-42(35(44)27(23)12-18)31-7-5-6-25(19(31)2)24-13-28-26-11-10-22(15-30(26)41-33(28)29(14-24)34(40)43)32(48-37(46)21(4)39)17-47-36(45)20(3)38/h5-15,20-21,32,41H,16-17,38-39H2,1-4H3,(H2,40,43)
InChIKeyXEUYNTKTKNRANG-UHFFFAOYSA-N
XLogP4.69
TPSA183.83 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.73
LogP ≤ 54.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-(2-aminopropanoyloxy)-2-[8-carbamoyl-6-[2-methyl-3-(5-methyl-3-oxo-1H-isoindol-2-yl)phenyl]-9H-carbazol-2-yl]ethyl] 2-aminopropanoate?
The IUPAC name of [2-(2-aminopropanoyloxy)-2-[8-carbamoyl-6-[2-methyl-3-(5-methyl-3-oxo-1H-isoindol-2-yl)phenyl]-9H-carbazol-2-yl]ethyl] 2-aminopropanoate (CID 56925109) is [2-(2-aminopropanoyloxy)-2-[8-carbamoyl-6-[2-methyl-3-(5-methyl-3-oxo-1H-isoindol-2-yl)phenyl]-9H-carbazol-2-yl]ethyl] 2-aminopropanoate.
What is the SMILES notation for [2-(2-aminopropanoyloxy)-2-[8-carbamoyl-6-[2-methyl-3-(5-methyl-3-oxo-1H-isoindol-2-yl)phenyl]-9H-carbazol-2-yl]ethyl] 2-aminopropanoate?
The canonical SMILES for [2-(2-aminopropanoyloxy)-2-[8-carbamoyl-6-[2-methyl-3-(5-methyl-3-oxo-1H-isoindol-2-yl)phenyl]-9H-carbazol-2-yl]ethyl] 2-aminopropanoate is Cc1ccc2c(c1)C(=O)N(c1cccc(-c3cc(C(N)=O)c4[nH]c5cc(C(COC(=O)C(C)N)OC(=O)C(C)N)ccc5c4c3)c1C)C2.
What is the InChIKey of [2-(2-aminopropanoyloxy)-2-[8-carbamoyl-6-[2-methyl-3-(5-methyl-3-oxo-1H-isoindol-2-yl)phenyl]-9H-carbazol-2-yl]ethyl] 2-aminopropanoate?
The InChIKey is XEUYNTKTKNRANG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37N5O6/c1-18-8-9-23-16-42(35(44)27(23)12-18)31-7-5-6-25(19(31)2)24-13-28-26-11-10-22(15-30(26)41-33(28)29(14-24)34(40)43)32(48-37(46)21(4)39)17-47-36(45)20(3)38/h5-15,20-21,32,41H,16-17,38-39H2,1-4H3,(H2,40,43).
What are the key properties of [2-(2-aminopropanoyloxy)-2-[8-carbamoyl-6-[2-methyl-3-(5-methyl-3-oxo-1H-isoindol-2-yl)phenyl]-9H-carbazol-2-yl]ethyl] 2-aminopropanoate?
[2-(2-aminopropanoyloxy)-2-[8-carbamoyl-6-[2-methyl-3-(5-methyl-3-oxo-1H-isoindol-2-yl)phenyl]-9H-carbazol-2-yl]ethyl] 2-aminopropanoate has a molecular weight of 647.73 g/mol, XLogP of 4.69, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-aminopropanoyloxy)-2-[8-carbamoyl-6-[2-methyl-3-(5-methyl-3-oxo-1H-isoindol-2-yl)phenyl]-9H-carbazol-2-yl]ethyl] 2-aminopropanoate is sourced from PubChem (CID 56925109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).