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'}

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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).