(2S)-2-azanyl-3-[2-(1-oxidanylidene-7-piperazin-1-yl-3,4-dihydroisoquinolin-2-yl)ethanoylamino]propanoic acid

Systemtic Name: (2S)-2-azanyl-3-[2-(1-oxidanylidene-7-piperazin-1-yl-3,4-dihydroisoquinolin-2-yl)ethanoylamino]propanoic acid Openeye Name: (2S)-2-amino-3-[[2-(1-oxo-7-piperazin-1-yl-3,4-dihydroisoquinolin-2-yl)acetyl]amino]propanoic acid CAS Name: (2S)-2-amino-3-[[1-oxo-2-[1-oxo-7-(1-piperazinyl)-3,4-dihydroisoquinolin-2-yl]ethyl]amino]propanoic acid IUPAC Name: (2S)-2-amino-3-[[2-(1-oxo-7-piperazin-1-yl-3,4-dihydroisoquinolin-2-yl)acetyl]amino]propanoic acid Traditional Name: (2S)-2-amino-3-[[2-(1-keto-7-piperazino-3,4-dihydroisoquinolin-2-yl)acetyl]amino]propionic acid Formula: C18H25N5O4 MolecularWeight: 375.4222

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(C(=O)C2=C1C=CC(=C2)N3CCNCC3)CC(=O)NCC(C(=O)O)N

Isomeric SMILES

C1CN(C(=O)C2=C1C=CC(=C2)N3CCNCC3)CC(=O)NC[C@@H](C(=O)O)N

InChI

InChI=1S/C18H25N5O4/c19-15(18(26)27)10-21-16(24)11-23-6-3-12-1-2-13(9-14(12)17(23)25)22-7-4-20-5-8-22/h1-2,9,15,20H,3-8,10-11,19H2,(H,21,24)(H,26,27)/t15-/m0/s1