methyl (2S)-3-(1-bromoisoquinolin-4-yl)-2-(tritylamino)propanoate

C32H27BrN2O2 — CID 147964837

IUPACmethyl (2S)-3-(1-bromoisoquinolin-4-yl)-2-(tritylamino)propanoate
SMILESCOC(=O)[C@H](Cc1cnc(Br)c2ccccc12)NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H27BrN2O2/c1-37-31(36)29(21-23-22-34-30(33)28-20-12-11-19-27(23)28)35-32(24-13-5-2-6-14-24,25-15-7-3-8-16-25)26-17-9-4-10-18-26/h2-20,22,29,35H,21H2,1H3/t29-/m0/s1
InChIKeyIQENMSZBNNFQFH-LJAQVGFWSA-N
MW551.48 g/mol
LogP6.66
Rot. Bonds8

About methyl (2S)-3-(1-bromoisoquinolin-4-yl)-2-(tritylamino)propanoate

methyl (2S)-3-(1-bromoisoquinolin-4-yl)-2-(tritylamino)propanoate (PubChem CID 147964837) has the molecular formula C32H27BrN2O2 and a molecular weight of 551.48 g/mol. Its IUPAC name is methyl (2S)-3-(1-bromoisoquinolin-4-yl)-2-(tritylamino)propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(1-bromoisoquinolin-4-yl)-2-(tritylamino)propanoate
PubChem CID147964837
Molecular FormulaC32H27BrN2O2
Molecular Weight551.48 g/mol
Exact Mass550.13
IUPAC Namemethyl (2S)-3-(1-bromoisoquinolin-4-yl)-2-(tritylamino)propanoate
SMILESCOC(=O)[C@H](Cc1cnc(Br)c2ccccc12)NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H27BrN2O2/c1-37-31(36)29(21-23-22-34-30(33)28-20-12-11-19-27(23)28)35-32(24-13-5-2-6-14-24,25-15-7-3-8-16-25)26-17-9-4-10-18-26/h2-20,22,29,35H,21H2,1H3/t29-/m0/s1
InChIKeyIQENMSZBNNFQFH-LJAQVGFWSA-N
XLogP6.66
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.48
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze methyl (2S)-3-(1-bromoisoquinolin-4-yl)-2-(tritylamino)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2S)-3-(8-bromo-3,4-dihydro-2H-chromen-5-yl)-2-(tritylamino)propanoate
CID 153494053
methyl (2S)-3-[4-(4-methylphenoxy)phenyl]-2-(tritylamino)propanoate
CID 101405687
[5-methoxy-2,5-dioxo-4-(tritylamino)pentyl]phosphonic acid
CID 23187092
methyl (2S)-3-[[2-(methoxymethoxy)phenyl]methoxy]-2-(tritylamino)propanoate
CID 67998750
methyl 3-(3-fluorophenoxy)-2-(tritylamino)propanoate
CID 118862708
methyl (2S)-3-phenyl-2-(2-tritylhydrazinyl)propanoate
CID 142662047
(2S)-3-(1H-indol-3-yl)-2-(tritylamino)propanoic acid;3-(1H-indol-3-yl)-2-(tritylamino)propanoic acid
CID 67623773
methyl (2S)-3-octoxy-2-(tritylamino)propanoate
CID 10863686
methyl (2S)-4-cyano-4-isocyano-2-(tritylamino)butanoate
CID 140533275
methyl 3-(2-nitro-1-tritylimidazol-4-yl)-2-(tritylamino)propanoate
CID 618203
(2R)-4-methoxy-2-(tritylamino)butanoic acid
CID 51341708
methyl (2S)-3-(6-chloropurin-9-yl)-2-(tritylamino)propanoate
CID 46702969

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(1-bromoisoquinolin-4-yl)-2-(tritylamino)propanoate?
The IUPAC name of methyl (2S)-3-(1-bromoisoquinolin-4-yl)-2-(tritylamino)propanoate (CID 147964837) is methyl (2S)-3-(1-bromoisoquinolin-4-yl)-2-(tritylamino)propanoate.
What is the SMILES notation for methyl (2S)-3-(1-bromoisoquinolin-4-yl)-2-(tritylamino)propanoate?
The canonical SMILES for methyl (2S)-3-(1-bromoisoquinolin-4-yl)-2-(tritylamino)propanoate is COC(=O)[C@H](Cc1cnc(Br)c2ccccc12)NC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl (2S)-3-(1-bromoisoquinolin-4-yl)-2-(tritylamino)propanoate?
The InChIKey is IQENMSZBNNFQFH-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H27BrN2O2/c1-37-31(36)29(21-23-22-34-30(33)28-20-12-11-19-27(23)28)35-32(24-13-5-2-6-14-24,25-15-7-3-8-16-25)26-17-9-4-10-18-26/h2-20,22,29,35H,21H2,1H3/t29-/m0/s1.
What are the key properties of methyl (2S)-3-(1-bromoisoquinolin-4-yl)-2-(tritylamino)propanoate?
methyl (2S)-3-(1-bromoisoquinolin-4-yl)-2-(tritylamino)propanoate has a molecular weight of 551.48 g/mol, XLogP of 6.66, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(1-bromoisoquinolin-4-yl)-2-(tritylamino)propanoate is sourced from PubChem (CID 147964837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).