(2-{2-(S)-[(1-Amino-isoquinolin-6-ylmethyl)-carbamoyl]-pyrrolidin 1-yl}-1-(R)-(4-methoxybenzyl)-2-oxo-ethyl)-carbamic acid ethyl ester

HCID 69780696

Basic information

Standard SMILES
CCOC(=O)N[C@H](Cc1ccc(OC)cc1)C(=O)N1CCC[C@H]1C(=O)NCc1ccc2c(N)nccc2c1
InChIKey
CATCEAMVLJKHPY-RPWUZVMVSA-N
Molecular formula
C28H33N5O5
Average molar mass
519.6 g/mol

Names & identifiers

Preferred name
(2-{2-(S)-[(1-Amino-isoquinolin-6-ylmethyl)-carbamoyl]-pyrrolidin 1-yl}-1-(R)-(4-methoxybenzyl)-2-oxo-ethyl)-carbamic acid ethyl ester
IUPAC
ethyl N-[(2R)-1-[(2S)-2-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]pyrrolidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate

Names & synonyms

SCHEMBL6437218CATCEAMVLJKHPY-RPWUZVMVSA-N(2-{2-(S )-[(1-Amino-isoquinolin-6-ylmethyl)-carbamoyl]-pyrrolidine 1-yl}-1-(R)-(4-methoxybenzyl)-2-oxo-ethyl)-carbamic acid ethyl ester(2-{2-(S)-[(1-Amino-isoquinolin-6-ylmethyl)-carbamoyl]-pyrrolidin 1-yl}-1-(R)-(4-methoxybenzyl)-2-oxo-ethyl)-carbamic acid ethyl ester(2-{2-(S)-[(1-Amino-isoquinolin-6-ylmethyl)-carbamoyl]-pyrrolidin-1-yl}-1-(R)-(4-methoxybenzyl)-2-oxo-ethyl)-carbamic acid ethyl ester

Database identifiers

PubChem CID
69780696

Properties

Computed structural properties

XLogP
3
Topological polar surface area
136 Ų
Hydrogen bond donors
3
Hydrogen bond acceptors
7
Rotatable bonds
10
Heavy atoms
38

Related reactions

4 records

Compound notes

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