methyl (2S,4R)-1-[(2S)-2-amino-3-methylbutanoyl]-4-(7-ethenylisoquinolin-1-yl)oxypyrrolidine-2-carboxylate

C22H27N3O4 — CID 44549477

IUPACmethyl (2S,4R)-1-[(2S)-2-amino-3-methylbutanoyl]-4-(7-ethenylisoquinolin-1-yl)oxypyrrolidine-2-carboxylate
SMILESC=Cc1ccc2ccnc(O[C@@H]3C[C@@H](C(=O)OC)N(C(=O)[C@@H](N)C(C)C)C3)c2c1
InChIInChI=1S/C22H27N3O4/c1-5-14-6-7-15-8-9-24-20(17(15)10-14)29-16-11-18(22(27)28-4)25(12-16)21(26)19(23)13(2)3/h5-10,13,16,18-19H,1,11-12,23H2,2-4H3/t16-,18+,19+/m1/s1
InChIKeyJGVDWUZGQWTMHG-NEWSRXKRSA-N
MW397.48 g/mol
LogP2.38
Rot. Bonds6

About methyl (2S,4R)-1-[(2S)-2-amino-3-methylbutanoyl]-4-(7-ethenylisoquinolin-1-yl)oxypyrrolidine-2-carboxylate

methyl (2S,4R)-1-[(2S)-2-amino-3-methylbutanoyl]-4-(7-ethenylisoquinolin-1-yl)oxypyrrolidine-2-carboxylate (PubChem CID 44549477) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is methyl (2S,4R)-1-[(2S)-2-amino-3-methylbutanoyl]-4-(7-ethenylisoquinolin-1-yl)oxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-1-[(2S)-2-amino-3-methylbutanoyl]-4-(7-ethenylisoquinolin-1-yl)oxypyrrolidine-2-carboxylate
PubChem CID44549477
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Namemethyl (2S,4R)-1-[(2S)-2-amino-3-methylbutanoyl]-4-(7-ethenylisoquinolin-1-yl)oxypyrrolidine-2-carboxylate
SMILESC=Cc1ccc2ccnc(O[C@@H]3C[C@@H](C(=O)OC)N(C(=O)[C@@H](N)C(C)C)C3)c2c1
InChIInChI=1S/C22H27N3O4/c1-5-14-6-7-15-8-9-24-20(17(15)10-14)29-16-11-18(22(27)28-4)25(12-16)21(26)19(23)13(2)3/h5-10,13,16,18-19H,1,11-12,23H2,2-4H3/t16-,18+,19+/m1/s1
InChIKeyJGVDWUZGQWTMHG-NEWSRXKRSA-N
XLogP2.38
TPSA94.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (2S,4R)-1-[(2S)-2-amino-2-cyclohexylacetyl]-4-(7-ethenylisoquinolin-1-yl)oxypyrrolidine-2-carboxylate;hydrochloride
CID 44550330
methyl (2S,4R)-1-[(2S)-2-(carbamothioylamino)-2-cyclohexylacetyl]-4-(7-ethenylisoquinolin-1-yl)oxypyrrolidine-2-carboxylate
CID 44549613
[(2S)-2-amino-3-methylbutanoyl] (4R)-4-(7-ethenylisoquinolin-1-yl)oxy-2-ethylpyrrolidine-1-carboxylate
CID 90922476
1-O-tert-butyl 2-O-methyl (2S,4R)-4-(8-ethenylphenanthridin-6-yl)oxypyrrolidine-1,2-dicarboxylate
CID 59408866
methyl (2S,4R)-4-(7-bromoisoquinolin-1-yl)oxy-1-[(2S)-2-[[(2-nitrophenyl)sulfonylamino]methyl]-4-oxo-4-pent-4-enoxybutanoyl]pyrrolidine-2-carboxylate
CID 157079191
methyl (4R)-4-(7-ethenylisoquinolin-1-yl)oxy-2-methyl-1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-1-ium-1-carboxylate
CID 91057354
4-(7-chloroisoquinolin-1-yl)oxypyrrolidine-1,2-dicarboxylic acid
CID 22250215
(2S,4R)-1-[(2S)-2-aminopropanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide
CID 59423582
methyl (4R)-4-(2,6-dimethylquinazolin-4-yl)oxy-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carboxylate
CID 58558473
(2S)-2-[(7-ethenylisoquinolin-1-yl)oxymethyl]pyrrolidine-1-carboxylic acid
CID 91321294
(2S,4R)-N-[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]-4-furo[2,3-f]isoquinolin-6-yloxy-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carboxamide
CID 58558880
ethyl (4R)-4-(7-ethenylisoquinolin-1-yl)oxy-2-methyl-1-[2-(pent-4-enoxycarbonylamino)hexanoyl]pyrrolidin-1-ium-1-carboxylate
CID 123394095

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-1-[(2S)-2-amino-3-methylbutanoyl]-4-(7-ethenylisoquinolin-1-yl)oxypyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-1-[(2S)-2-amino-3-methylbutanoyl]-4-(7-ethenylisoquinolin-1-yl)oxypyrrolidine-2-carboxylate (CID 44549477) is methyl (2S,4R)-1-[(2S)-2-amino-3-methylbutanoyl]-4-(7-ethenylisoquinolin-1-yl)oxypyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-1-[(2S)-2-amino-3-methylbutanoyl]-4-(7-ethenylisoquinolin-1-yl)oxypyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-1-[(2S)-2-amino-3-methylbutanoyl]-4-(7-ethenylisoquinolin-1-yl)oxypyrrolidine-2-carboxylate is C=Cc1ccc2ccnc(O[C@@H]3C[C@@H](C(=O)OC)N(C(=O)[C@@H](N)C(C)C)C3)c2c1.
What is the InChIKey of methyl (2S,4R)-1-[(2S)-2-amino-3-methylbutanoyl]-4-(7-ethenylisoquinolin-1-yl)oxypyrrolidine-2-carboxylate?
The InChIKey is JGVDWUZGQWTMHG-NEWSRXKRSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-5-14-6-7-15-8-9-24-20(17(15)10-14)29-16-11-18(22(27)28-4)25(12-16)21(26)19(23)13(2)3/h5-10,13,16,18-19H,1,11-12,23H2,2-4H3/t16-,18+,19+/m1/s1.
What are the key properties of methyl (2S,4R)-1-[(2S)-2-amino-3-methylbutanoyl]-4-(7-ethenylisoquinolin-1-yl)oxypyrrolidine-2-carboxylate?
methyl (2S,4R)-1-[(2S)-2-amino-3-methylbutanoyl]-4-(7-ethenylisoquinolin-1-yl)oxypyrrolidine-2-carboxylate has a molecular weight of 397.48 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-1-[(2S)-2-amino-3-methylbutanoyl]-4-(7-ethenylisoquinolin-1-yl)oxypyrrolidine-2-carboxylate is sourced from PubChem (CID 44549477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).