2-(7-bromo-3-oxo-1H-isoindol-2-yl)-N'-tritylpentanediamide

C32H28BrN3O3 — CID 168753476

IUPAC2-(7-bromo-3-oxo-1H-isoindol-2-yl)-N'-tritylpentanediamide
SMILESNC(=O)C(CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)N1Cc2c(Br)cccc2C1=O
InChIInChI=1S/C32H28BrN3O3/c33-27-18-10-17-25-26(27)21-36(31(25)39)28(30(34)38)19-20-29(37)35-32(22-11-4-1-5-12-22,23-13-6-2-7-14-23)24-15-8-3-9-16-24/h1-18,28H,19-21H2,(H2,34,38)(H,35,37)
InChIKeyKHWUOHCQRBVIDE-UHFFFAOYSA-N
MW582.50 g/mol
LogP5.15
Rot. Bonds9

About 2-(7-bromo-3-oxo-1H-isoindol-2-yl)-N'-tritylpentanediamide

2-(7-bromo-3-oxo-1H-isoindol-2-yl)-N'-tritylpentanediamide (PubChem CID 168753476) has the molecular formula C32H28BrN3O3 and a molecular weight of 582.50 g/mol. Its IUPAC name is 2-(7-bromo-3-oxo-1H-isoindol-2-yl)-N'-tritylpentanediamide.

Molecular Properties

Compound Name2-(7-bromo-3-oxo-1H-isoindol-2-yl)-N'-tritylpentanediamide
PubChem CID168753476
Molecular FormulaC32H28BrN3O3
Molecular Weight582.50 g/mol
Exact Mass581.13
IUPAC Name2-(7-bromo-3-oxo-1H-isoindol-2-yl)-N'-tritylpentanediamide
SMILESNC(=O)C(CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)N1Cc2c(Br)cccc2C1=O
InChIInChI=1S/C32H28BrN3O3/c33-27-18-10-17-25-26(27)21-36(31(25)39)28(30(34)38)19-20-29(37)35-32(22-11-4-1-5-12-22,23-13-6-2-7-14-23)24-15-8-3-9-16-24/h1-18,28H,19-21H2,(H2,34,38)(H,35,37)
InChIKeyKHWUOHCQRBVIDE-UHFFFAOYSA-N
XLogP5.15
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.50
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

5-oxo-2-[3-oxo-7-(4-piperidin-1-ylpiperidin-1-yl)-1H-isoindol-2-yl]-5-(tritylamino)pentanoic acid
CID 174065874
(2S)-2-(7-nitro-3-oxo-1H-isoindol-2-yl)pentanediamide
CID 134990751
5-amino-2-(7-methyl-3-oxo-1H-isoindol-2-yl)-5-oxopentanoic acid
CID 22612832
tert-butyl (4S)-5-amino-4-(7-iodo-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate
CID 164592171
tert-butyl (4S)-5-amino-4-(7-nitro-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate
CID 121314608
(2R)-2-amino-5-oxo-5-(tritylamino)pentanoic acid
CID 7408406
5-amino-5-oxo-2-(3-oxo-7-propyl-1H-isoindol-2-yl)pentanoic acid
CID 22612834
5-amino-4-[7-(8-hydroxyoct-1-ynyl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid
CID 126696040
5-amino-4-(7-bromo-5,6-difluoro-3-oxo-1H-isoindol-2-yl)-5-oxopentanoic acid
CID 146571559
(3S)-3-amino-6-oxo-6-(tritylamino)hexanoic acid
CID 121225741
tert-butyl (4S)-5-amino-5-oxo-4-(3-oxo-7-prop-2-enoxy-1H-isoindol-2-yl)pentanoate
CID 134579368
methyl 5-amino-5-oxo-4-(3-oxo-6-phenyl-1H-isoindol-2-yl)pentanoate
CID 170631434

Frequently Asked Questions

What is the IUPAC name of 2-(7-bromo-3-oxo-1H-isoindol-2-yl)-N'-tritylpentanediamide?
The IUPAC name of 2-(7-bromo-3-oxo-1H-isoindol-2-yl)-N'-tritylpentanediamide (CID 168753476) is 2-(7-bromo-3-oxo-1H-isoindol-2-yl)-N'-tritylpentanediamide.
What is the SMILES notation for 2-(7-bromo-3-oxo-1H-isoindol-2-yl)-N'-tritylpentanediamide?
The canonical SMILES for 2-(7-bromo-3-oxo-1H-isoindol-2-yl)-N'-tritylpentanediamide is NC(=O)C(CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)N1Cc2c(Br)cccc2C1=O.
What is the InChIKey of 2-(7-bromo-3-oxo-1H-isoindol-2-yl)-N'-tritylpentanediamide?
The InChIKey is KHWUOHCQRBVIDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28BrN3O3/c33-27-18-10-17-25-26(27)21-36(31(25)39)28(30(34)38)19-20-29(37)35-32(22-11-4-1-5-12-22,23-13-6-2-7-14-23)24-15-8-3-9-16-24/h1-18,28H,19-21H2,(H2,34,38)(H,35,37).
What are the key properties of 2-(7-bromo-3-oxo-1H-isoindol-2-yl)-N'-tritylpentanediamide?
2-(7-bromo-3-oxo-1H-isoindol-2-yl)-N'-tritylpentanediamide has a molecular weight of 582.50 g/mol, XLogP of 5.15, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bromo-3-oxo-1H-isoindol-2-yl)-N'-tritylpentanediamide is sourced from PubChem (CID 168753476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).