methyl (2S)-2-[[3-[(6-bromoisoquinolin-3-yl)amino]-2,2-dimethylpropanoyl]amino]-3-methylbutanoate

C20H26BrN3O3 — CID 163471208

IUPACmethyl (2S)-2-[[3-[(6-bromoisoquinolin-3-yl)amino]-2,2-dimethylpropanoyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)C(C)(C)CNc1cc2cc(Br)ccc2cn1)C(C)C
InChIInChI=1S/C20H26BrN3O3/c1-12(2)17(18(25)27-5)24-19(26)20(3,4)11-23-16-9-14-8-15(21)7-6-13(14)10-22-16/h6-10,12,17H,11H2,1-5H3,(H,22,23)(H,24,26)/t17-/m0/s1
InChIKeyBWRFOIXHEJTUEV-KRWDZBQOSA-N
MW436.35 g/mol
LogP3.75
Rot. Bonds7

About methyl (2S)-2-[[3-[(6-bromoisoquinolin-3-yl)amino]-2,2-dimethylpropanoyl]amino]-3-methylbutanoate

methyl (2S)-2-[[3-[(6-bromoisoquinolin-3-yl)amino]-2,2-dimethylpropanoyl]amino]-3-methylbutanoate (PubChem CID 163471208) has the molecular formula C20H26BrN3O3 and a molecular weight of 436.35 g/mol. Its IUPAC name is methyl (2S)-2-[[3-[(6-bromoisoquinolin-3-yl)amino]-2,2-dimethylpropanoyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[3-[(6-bromoisoquinolin-3-yl)amino]-2,2-dimethylpropanoyl]amino]-3-methylbutanoate
PubChem CID163471208
Molecular FormulaC20H26BrN3O3
Molecular Weight436.35 g/mol
Exact Mass435.12
IUPAC Namemethyl (2S)-2-[[3-[(6-bromoisoquinolin-3-yl)amino]-2,2-dimethylpropanoyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)C(C)(C)CNc1cc2cc(Br)ccc2cn1)C(C)C
InChIInChI=1S/C20H26BrN3O3/c1-12(2)17(18(25)27-5)24-19(26)20(3,4)11-23-16-9-14-8-15(21)7-6-13(14)10-22-16/h6-10,12,17H,11H2,1-5H3,(H,22,23)(H,24,26)/t17-/m0/s1
InChIKeyBWRFOIXHEJTUEV-KRWDZBQOSA-N
XLogP3.75
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.35
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[3-[(6-bromoisoquinolin-3-yl)amino]-2,2-dimethylpropanoyl]amino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[[3-[(6-bromoisoquinolin-3-yl)amino]-2,2-dimethylpropanoyl]amino]-3-methylbutanoate (CID 163471208) is methyl (2S)-2-[[3-[(6-bromoisoquinolin-3-yl)amino]-2,2-dimethylpropanoyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[3-[(6-bromoisoquinolin-3-yl)amino]-2,2-dimethylpropanoyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[[3-[(6-bromoisoquinolin-3-yl)amino]-2,2-dimethylpropanoyl]amino]-3-methylbutanoate is COC(=O)[C@@H](NC(=O)C(C)(C)CNc1cc2cc(Br)ccc2cn1)C(C)C.
What is the InChIKey of methyl (2S)-2-[[3-[(6-bromoisoquinolin-3-yl)amino]-2,2-dimethylpropanoyl]amino]-3-methylbutanoate?
The InChIKey is BWRFOIXHEJTUEV-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H26BrN3O3/c1-12(2)17(18(25)27-5)24-19(26)20(3,4)11-23-16-9-14-8-15(21)7-6-13(14)10-22-16/h6-10,12,17H,11H2,1-5H3,(H,22,23)(H,24,26)/t17-/m0/s1.
What are the key properties of methyl (2S)-2-[[3-[(6-bromoisoquinolin-3-yl)amino]-2,2-dimethylpropanoyl]amino]-3-methylbutanoate?
methyl (2S)-2-[[3-[(6-bromoisoquinolin-3-yl)amino]-2,2-dimethylpropanoyl]amino]-3-methylbutanoate has a molecular weight of 436.35 g/mol, XLogP of 3.75, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[3-[(6-bromoisoquinolin-3-yl)amino]-2,2-dimethylpropanoyl]amino]-3-methylbutanoate is sourced from PubChem (CID 163471208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).