[(2S)-2-amino-3-methylbutanoyl] (4R)-4-(7-ethenylisoquinolin-1-yl)oxy-2-ethylpyrrolidine-1-carboxylate

C23H29N3O4 — CID 90922476

IUPAC[(2S)-2-amino-3-methylbutanoyl] (4R)-4-(7-ethenylisoquinolin-1-yl)oxy-2-ethylpyrrolidine-1-carboxylate
SMILESC=Cc1ccc2ccnc(O[C@@H]3CC(CC)N(C(=O)OC(=O)[C@@H](N)C(C)C)C3)c2c1
InChIInChI=1S/C23H29N3O4/c1-5-15-7-8-16-9-10-25-21(19(16)11-15)29-18-12-17(6-2)26(13-18)23(28)30-22(27)20(24)14(3)4/h5,7-11,14,17-18,20H,1,6,12-13,24H2,2-4H3/t17?,18-,20+/m1/s1
InChIKeyVTONWBUTGPAOIO-FLXSOZOKSA-N
MW411.50 g/mol
LogP3.76
Rot. Bonds6

About [(2S)-2-amino-3-methylbutanoyl] (4R)-4-(7-ethenylisoquinolin-1-yl)oxy-2-ethylpyrrolidine-1-carboxylate

[(2S)-2-amino-3-methylbutanoyl] (4R)-4-(7-ethenylisoquinolin-1-yl)oxy-2-ethylpyrrolidine-1-carboxylate (PubChem CID 90922476) has the molecular formula C23H29N3O4 and a molecular weight of 411.50 g/mol. Its IUPAC name is [(2S)-2-amino-3-methylbutanoyl] (4R)-4-(7-ethenylisoquinolin-1-yl)oxy-2-ethylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Name[(2S)-2-amino-3-methylbutanoyl] (4R)-4-(7-ethenylisoquinolin-1-yl)oxy-2-ethylpyrrolidine-1-carboxylate
PubChem CID90922476
Molecular FormulaC23H29N3O4
Molecular Weight411.50 g/mol
Exact Mass411.22
IUPAC Name[(2S)-2-amino-3-methylbutanoyl] (4R)-4-(7-ethenylisoquinolin-1-yl)oxy-2-ethylpyrrolidine-1-carboxylate
SMILESC=Cc1ccc2ccnc(O[C@@H]3CC(CC)N(C(=O)OC(=O)[C@@H](N)C(C)C)C3)c2c1
InChIInChI=1S/C23H29N3O4/c1-5-15-7-8-16-9-10-25-21(19(16)11-15)29-18-12-17(6-2)26(13-18)23(28)30-22(27)20(24)14(3)4/h5,7-11,14,17-18,20H,1,6,12-13,24H2,2-4H3/t17?,18-,20+/m1/s1
InChIKeyVTONWBUTGPAOIO-FLXSOZOKSA-N
XLogP3.76
TPSA94.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl (2S,4R)-1-[(2S)-2-amino-3-methylbutanoyl]-4-(7-ethenylisoquinolin-1-yl)oxypyrrolidine-2-carboxylate
CID 44549477
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-[(7-ethenylisoquinolin-1-yl)oxymethyl]pyrrolidine-1-carboxylic acid
CID 91321294
ethyl (4R)-4-(7-ethenylisoquinolin-1-yl)oxy-2-methyl-1-[2-(pent-4-enoxycarbonylamino)hexanoyl]pyrrolidin-1-ium-1-carboxylate
CID 123394095
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
[(2R,5R)-5-(7-bromoisoquinolin-1-yl)oxy-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 46212243
(2S)-2-amino-3-methyl-1-[(2S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-1-one
CID 58533384
methyl (2R,4R)-4-[(3-ethenyl-2-pyridinyl)oxy]-2-methylpyrrolidine-1-carboxylate
CID 91072621
1-O-tert-butyl 2-O-methyl (2S,4R)-4-(8-ethenylphenanthridin-6-yl)oxypyrrolidine-1,2-dicarboxylate
CID 59408866
tert-butyl (4R)-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-fluoroisoquinolin-1-yl)oxypyrrolidine-1-carboxylate
CID 163523897

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-amino-3-methylbutanoyl] (4R)-4-(7-ethenylisoquinolin-1-yl)oxy-2-ethylpyrrolidine-1-carboxylate?
The IUPAC name of [(2S)-2-amino-3-methylbutanoyl] (4R)-4-(7-ethenylisoquinolin-1-yl)oxy-2-ethylpyrrolidine-1-carboxylate (CID 90922476) is [(2S)-2-amino-3-methylbutanoyl] (4R)-4-(7-ethenylisoquinolin-1-yl)oxy-2-ethylpyrrolidine-1-carboxylate.
What is the SMILES notation for [(2S)-2-amino-3-methylbutanoyl] (4R)-4-(7-ethenylisoquinolin-1-yl)oxy-2-ethylpyrrolidine-1-carboxylate?
The canonical SMILES for [(2S)-2-amino-3-methylbutanoyl] (4R)-4-(7-ethenylisoquinolin-1-yl)oxy-2-ethylpyrrolidine-1-carboxylate is C=Cc1ccc2ccnc(O[C@@H]3CC(CC)N(C(=O)OC(=O)[C@@H](N)C(C)C)C3)c2c1.
What is the InChIKey of [(2S)-2-amino-3-methylbutanoyl] (4R)-4-(7-ethenylisoquinolin-1-yl)oxy-2-ethylpyrrolidine-1-carboxylate?
The InChIKey is VTONWBUTGPAOIO-FLXSOZOKSA-N. The full InChI is InChI=1S/C23H29N3O4/c1-5-15-7-8-16-9-10-25-21(19(16)11-15)29-18-12-17(6-2)26(13-18)23(28)30-22(27)20(24)14(3)4/h5,7-11,14,17-18,20H,1,6,12-13,24H2,2-4H3/t17?,18-,20+/m1/s1.
What are the key properties of [(2S)-2-amino-3-methylbutanoyl] (4R)-4-(7-ethenylisoquinolin-1-yl)oxy-2-ethylpyrrolidine-1-carboxylate?
[(2S)-2-amino-3-methylbutanoyl] (4R)-4-(7-ethenylisoquinolin-1-yl)oxy-2-ethylpyrrolidine-1-carboxylate has a molecular weight of 411.50 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-amino-3-methylbutanoyl] (4R)-4-(7-ethenylisoquinolin-1-yl)oxy-2-ethylpyrrolidine-1-carboxylate is sourced from PubChem (CID 90922476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).