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

C34H32N4O5 — CID 56925087

IUPAC[2-[8-carbamoyl-6-[2-methyl-3-(5-methyl-3-oxo-1H-isoindol-2-yl)phenyl]-9H-carbazol-2-yl]-2-hydroxyethyl] 2-aminopropanoate
SMILESCc1ccc2c(c1)C(=O)N(c1cccc(-c3cc(C(N)=O)c4[nH]c5cc(C(O)COC(=O)C(C)N)ccc5c4c3)c1C)C2
InChIInChI=1S/C34H32N4O5/c1-17-7-8-21-15-38(33(41)25(21)11-17)29-6-4-5-23(18(29)2)22-12-26-24-10-9-20(30(39)16-43-34(42)19(3)35)14-28(24)37-31(26)27(13-22)32(36)40/h4-14,19,30,37,39H,15-16,35H2,1-3H3,(H2,36,40)
InChIKeyBLVFDINZYPVKES-UHFFFAOYSA-N
MW576.65 g/mol
LogP4.79
Rot. Bonds7

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

[2-[8-carbamoyl-6-[2-methyl-3-(5-methyl-3-oxo-1H-isoindol-2-yl)phenyl]-9H-carbazol-2-yl]-2-hydroxyethyl] 2-aminopropanoate (PubChem CID 56925087) has the molecular formula C34H32N4O5 and a molecular weight of 576.65 g/mol. Its IUPAC name is [2-[8-carbamoyl-6-[2-methyl-3-(5-methyl-3-oxo-1H-isoindol-2-yl)phenyl]-9H-carbazol-2-yl]-2-hydroxyethyl] 2-aminopropanoate.

Molecular Properties

Compound Name[2-[8-carbamoyl-6-[2-methyl-3-(5-methyl-3-oxo-1H-isoindol-2-yl)phenyl]-9H-carbazol-2-yl]-2-hydroxyethyl] 2-aminopropanoate
PubChem CID56925087
Molecular FormulaC34H32N4O5
Molecular Weight576.65 g/mol
Exact Mass576.24
IUPAC Name[2-[8-carbamoyl-6-[2-methyl-3-(5-methyl-3-oxo-1H-isoindol-2-yl)phenyl]-9H-carbazol-2-yl]-2-hydroxyethyl] 2-aminopropanoate
SMILESCc1ccc2c(c1)C(=O)N(c1cccc(-c3cc(C(N)=O)c4[nH]c5cc(C(O)COC(=O)C(C)N)ccc5c4c3)c1C)C2
InChIInChI=1S/C34H32N4O5/c1-17-7-8-21-15-38(33(41)25(21)11-17)29-6-4-5-23(18(29)2)22-12-26-24-10-9-20(30(39)16-43-34(42)19(3)35)14-28(24)37-31(26)27(13-22)32(36)40/h4-14,19,30,37,39H,15-16,35H2,1-3H3,(H2,36,40)
InChIKeyBLVFDINZYPVKES-UHFFFAOYSA-N
XLogP4.79
TPSA151.74 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.65
LogP ≤ 54.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[8-carbamoyl-6-[2-methyl-3-(5-methyl-3-oxo-1H-isoindol-2-yl)phenyl]-9H-carbazol-2-yl]-2-hydroxyethyl] 2-aminopropanoate?
The IUPAC name of [2-[8-carbamoyl-6-[2-methyl-3-(5-methyl-3-oxo-1H-isoindol-2-yl)phenyl]-9H-carbazol-2-yl]-2-hydroxyethyl] 2-aminopropanoate (CID 56925087) is [2-[8-carbamoyl-6-[2-methyl-3-(5-methyl-3-oxo-1H-isoindol-2-yl)phenyl]-9H-carbazol-2-yl]-2-hydroxyethyl] 2-aminopropanoate.
What is the SMILES notation for [2-[8-carbamoyl-6-[2-methyl-3-(5-methyl-3-oxo-1H-isoindol-2-yl)phenyl]-9H-carbazol-2-yl]-2-hydroxyethyl] 2-aminopropanoate?
The canonical SMILES for [2-[8-carbamoyl-6-[2-methyl-3-(5-methyl-3-oxo-1H-isoindol-2-yl)phenyl]-9H-carbazol-2-yl]-2-hydroxyethyl] 2-aminopropanoate is Cc1ccc2c(c1)C(=O)N(c1cccc(-c3cc(C(N)=O)c4[nH]c5cc(C(O)COC(=O)C(C)N)ccc5c4c3)c1C)C2.
What is the InChIKey of [2-[8-carbamoyl-6-[2-methyl-3-(5-methyl-3-oxo-1H-isoindol-2-yl)phenyl]-9H-carbazol-2-yl]-2-hydroxyethyl] 2-aminopropanoate?
The InChIKey is BLVFDINZYPVKES-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N4O5/c1-17-7-8-21-15-38(33(41)25(21)11-17)29-6-4-5-23(18(29)2)22-12-26-24-10-9-20(30(39)16-43-34(42)19(3)35)14-28(24)37-31(26)27(13-22)32(36)40/h4-14,19,30,37,39H,15-16,35H2,1-3H3,(H2,36,40).
What are the key properties of [2-[8-carbamoyl-6-[2-methyl-3-(5-methyl-3-oxo-1H-isoindol-2-yl)phenyl]-9H-carbazol-2-yl]-2-hydroxyethyl] 2-aminopropanoate?
[2-[8-carbamoyl-6-[2-methyl-3-(5-methyl-3-oxo-1H-isoindol-2-yl)phenyl]-9H-carbazol-2-yl]-2-hydroxyethyl] 2-aminopropanoate has a molecular weight of 576.65 g/mol, XLogP of 4.79, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[8-carbamoyl-6-[2-methyl-3-(5-methyl-3-oxo-1H-isoindol-2-yl)phenyl]-9H-carbazol-2-yl]-2-hydroxyethyl] 2-aminopropanoate is sourced from PubChem (CID 56925087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).